Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2688. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\D iels-Alder\TS\Endo\TS\MIN(TS-PM6).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56211 -1.09755 -0.27127 C 1.50229 -1.3891 0.52072 C 0.52185 -0.3719 0.8907 C 0.72417 0.97562 0.37743 C 1.86264 1.2175 -0.49696 C 2.74944 0.2375 -0.79662 H -1.22062 -0.00848 2.12126 H 3.29816 -1.85555 -0.5391 H 1.34648 -2.39335 0.91251 C -0.61749 -0.71971 1.57475 C -0.22111 1.95537 0.58159 H 1.97995 2.22676 -0.89227 H 3.61089 0.4185 -1.43508 H -0.19868 2.89394 0.03919 O -1.75964 1.13302 -0.37589 S -2.06633 -0.28923 -0.30981 O -1.80681 -1.3468 -1.22609 H -0.81184 -1.74156 1.86728 H -0.91479 1.95131 1.41697 Add virtual bond connecting atoms O15 and C11 Dist= 3.76D+00. Add virtual bond connecting atoms O15 and H19 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4561 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3737 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3766 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.99 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4564 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1442 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4232 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8045 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4826 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7122 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.559 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3737 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0669 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5158 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4387 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6746 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.727 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5189 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6283 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1132 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2541 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.148 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9912 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8597 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2291 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.5636 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6459 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.849 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.5213 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.3734 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 97.644 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.6597 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 122.9913 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 114.6893 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 131.1516 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8814 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3384 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4255 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3547 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1754 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.445 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8798 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2593 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0717 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.0538 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7175 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1569 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6488 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9984 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.3864 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.9631 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.3675 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 0.862 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.798 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 173.6965 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.4071 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3477 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7732 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.9817 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.7276 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -61.481 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 26.1326 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.4524 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 110.6989 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -161.6874 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5006 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.894 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2854 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.32 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9927 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.2119 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -100.7277 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -133.9958 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 2.562113 -1.097548 -0.271273 2 6 0 1.502293 -1.389103 0.520717 3 6 0 0.521850 -0.371901 0.890699 4 6 0 0.724168 0.975616 0.377425 5 6 0 1.862635 1.217500 -0.496964 6 6 0 2.749441 0.237500 -0.796623 7 1 0 -1.220623 -0.008478 2.121259 8 1 0 3.298161 -1.855550 -0.539099 9 1 0 1.346477 -2.393353 0.912512 10 6 0 -0.617494 -0.719709 1.574753 11 6 0 -0.221107 1.955370 0.581585 12 1 0 1.979945 2.226763 -0.892267 13 1 0 3.610892 0.418502 -1.435079 14 1 0 -0.198682 2.893938 0.039192 15 8 0 -1.759639 1.133020 -0.375890 16 16 0 -2.066333 -0.289232 -0.309805 17 8 0 -1.806811 -1.346796 -1.226085 18 1 0 -0.811844 -1.741561 1.867284 19 1 0 -0.914787 1.951313 1.416970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354796 0.000000 3 C 2.457522 1.460430 0.000000 4 C 2.845498 2.493573 1.456085 0.000000 5 C 2.428920 2.821330 2.499902 1.455737 0.000000 6 C 1.446872 2.436514 2.860173 2.454574 1.355220 7 H 4.606449 3.447047 2.163924 2.791346 4.226653 8 H 1.089984 2.136802 3.457375 3.934585 3.392071 9 H 2.135001 1.089174 2.183290 3.467497 3.910409 10 C 3.696008 2.460199 1.373683 2.471392 3.767735 11 C 4.218292 3.762886 2.462464 1.376642 2.459614 12 H 3.431559 3.911414 3.472472 2.180473 1.090247 13 H 2.180089 3.396876 3.946665 3.453798 2.138892 14 H 4.863161 4.633532 3.451077 2.155461 2.710523 15 O 4.864557 4.219622 3.012346 2.600299 3.625281 16 S 4.698656 3.825516 2.854249 3.139908 4.212132 17 O 4.478983 3.742095 3.294519 3.790870 4.535644 18 H 4.046204 2.700500 2.146725 3.458622 4.636653 19 H 4.922860 4.219470 2.781764 2.172283 3.451912 6 7 8 9 10 6 C 0.000000 7 H 4.933148 0.000000 8 H 2.179053 5.559549 0.000000 9 H 3.436690 3.706575 2.491079 0.000000 10 C 4.227993 1.080871 4.592479 2.663988 0.000000 11 C 3.697931 2.688183 5.307004 4.634460 2.880894 12 H 2.135050 4.931661 4.304382 5.000398 4.638381 13 H 1.087422 6.014432 2.464121 4.306424 5.313554 14 H 4.055451 3.715291 5.926210 5.577244 3.948645 15 O 4.616359 2.798090 5.877034 4.872704 2.922688 16 S 4.868893 2.589232 5.593185 4.191498 2.415782 17 O 4.842919 3.652318 5.176053 3.951215 3.106832 18 H 4.867837 1.798661 4.764012 2.448422 1.080522 19 H 4.611260 2.104837 6.005609 4.923811 2.692144 11 12 13 14 15 11 C 0.000000 12 H 2.662804 0.000000 13 H 4.594901 2.494883 0.000000 14 H 1.084252 2.461535 4.776412 0.000000 15 O 1.990000 3.930319 5.520419 2.389500 0.000000 16 S 3.039354 4.800194 5.830781 3.707087 1.456444 17 O 4.084902 5.217402 5.701882 4.708591 2.621935 18 H 3.958446 5.581828 5.927231 5.020532 3.767408 19 H 1.085853 3.713209 5.564662 1.816486 2.144231 16 17 18 19 16 S 0.000000 17 O 1.423152 0.000000 18 H 2.902192 3.273336 0.000000 19 H 3.054153 4.319603 3.721653 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 2.562113 -1.097548 -0.271273 2 6 0 1.502293 -1.389103 0.520717 3 6 0 0.521850 -0.371901 0.890699 4 6 0 0.724168 0.975616 0.377425 5 6 0 1.862635 1.217500 -0.496964 6 6 0 2.749441 0.237500 -0.796623 7 1 0 -1.220623 -0.008478 2.121259 8 1 0 3.298161 -1.855550 -0.539099 9 1 0 1.346477 -2.393353 0.912512 10 6 0 -0.617494 -0.719709 1.574753 11 6 0 -0.221107 1.955370 0.581585 12 1 0 1.979945 2.226763 -0.892267 13 1 0 3.610892 0.418503 -1.435079 14 1 0 -0.198683 2.893938 0.039192 15 8 0 -1.759639 1.133020 -0.375890 16 16 0 -2.066333 -0.289232 -0.309805 17 8 0 -1.806811 -1.346796 -1.226085 18 1 0 -0.811844 -1.741561 1.867284 19 1 0 -0.914787 1.951313 1.416970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6519745 0.8061891 0.6946125 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.841692108956 -2.074064465332 -0.512631806091 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.838922645087 -2.625023881661 0.984012393893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.986153585140 -0.702790970001 1.683177047990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.368478798094 1.843647179283 0.713229756859 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.519869567836 2.300742032141 -0.939125986748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.195690330868 0.448810684364 -1.505399430003 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 -2.306643286363 -0.016021545296 4.008598438074 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 6.232621473946 -3.506480435678 -1.018749597357 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 2.544473375175 -4.522781396725 1.724397644127 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 -1.166894443072 -1.360053174018 2.975851768095 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 -0.417832362129 3.695113637127 1.099036244149 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 3.741553041792 4.207972732913 -1.686140396256 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 6.823596744201 0.790855148816 -2.711906417900 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.375455531369 5.468750120854 0.074062017755 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 -3.325236245434 2.141096896418 -0.710329284935 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.904803491116 -0.546569966297 -0.585446733444 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.414377672670 -2.545076217491 -2.316964994484 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 H18 Shell 18 S 6 bf 56 - 56 -1.534162414580 -3.291073659877 3.528655243474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.728697584788 3.687446812910 2.677685109670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1556037203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.486699732494E-02 A.U. after 22 cycles NFock= 21 Conv=0.81D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.23D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.07D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.93D-06 Max=1.13D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.37D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.01D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.27D-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 -- -1.16969 -1.09772 -1.08471 -1.01296 -0.98636 Alpha occ. eigenvalues -- -0.90015 -0.84395 -0.77112 -0.75068 -0.71330 Alpha occ. eigenvalues -- -0.63080 -0.60861 -0.58854 -0.56886 -0.54641 Alpha occ. eigenvalues -- -0.53599 -0.52423 -0.51726 -0.50957 -0.49408 Alpha occ. eigenvalues -- -0.47797 -0.45344 -0.44473 -0.43164 -0.42763 Alpha occ. eigenvalues -- -0.39644 -0.37426 -0.34334 -0.30727 Alpha virt. eigenvalues -- -0.02963 -0.01479 0.01889 0.03350 0.04601 Alpha virt. eigenvalues -- 0.09492 0.10292 0.14473 0.14649 0.16341 Alpha virt. eigenvalues -- 0.17292 0.18467 0.18928 0.19597 0.20847 Alpha virt. eigenvalues -- 0.21039 0.21224 0.21635 0.21755 0.22595 Alpha virt. eigenvalues -- 0.22840 0.22982 0.23730 0.27910 0.28892 Alpha virt. eigenvalues -- 0.29432 0.30077 0.33058 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16969 -1.09772 -1.08471 -1.01296 -0.98636 1 1 C 1S 0.01387 -0.21967 -0.24224 0.37736 -0.14489 2 1PX -0.00790 0.06378 0.06138 -0.02033 0.08227 3 1PY 0.00412 -0.05494 -0.05544 0.06406 0.08599 4 1PZ 0.00318 -0.02616 -0.02467 -0.00455 -0.08012 5 2 C 1S 0.02956 -0.24278 -0.24264 0.15823 -0.36373 6 1PX -0.01271 0.00317 -0.01538 0.14993 0.04666 7 1PY 0.01264 -0.08708 -0.07581 0.00243 -0.01856 8 1PZ 0.00074 0.02387 0.03233 -0.09787 -0.02418 9 3 C 1S 0.08201 -0.32690 -0.23446 -0.26205 -0.32353 10 1PX -0.03001 -0.01905 -0.05442 0.15053 0.03433 11 1PY 0.00668 -0.03948 -0.00369 -0.08079 0.18332 12 1PZ -0.00855 0.03582 0.03820 -0.06131 -0.05982 13 4 C 1S 0.06053 -0.33699 -0.21840 -0.28645 0.27500 14 1PX -0.02234 0.00407 -0.05322 0.16826 0.03240 15 1PY -0.01618 0.04650 0.05091 -0.04279 0.19502 16 1PZ 0.00337 0.00363 0.01631 -0.08533 -0.09158 17 5 C 1S 0.01995 -0.25107 -0.23531 0.13561 0.38610 18 1PX -0.00916 0.02844 0.00114 0.13678 -0.02523 19 1PY -0.00690 0.07294 0.07758 -0.10272 0.00956 20 1PZ 0.00583 -0.04035 -0.02665 -0.05921 0.01502 21 6 C 1S 0.01211 -0.21791 -0.23668 0.36178 0.18913 22 1PX -0.00708 0.07412 0.07001 -0.03452 -0.05601 23 1PY -0.00058 0.00545 0.01068 -0.05293 0.13054 24 1PZ 0.00416 -0.05122 -0.05081 0.03968 -0.00131 25 7 H 1S 0.03866 -0.07138 -0.01541 -0.13580 -0.09965 26 8 H 1S 0.00281 -0.06225 -0.07261 0.14445 -0.05888 27 9 H 1S 0.01047 -0.07343 -0.07447 0.04165 -0.16703 28 10 C 1S 0.08109 -0.16570 -0.08082 -0.29565 -0.31583 29 1PX -0.00224 -0.06617 -0.05699 -0.06507 -0.09951 30 1PY 0.01556 -0.04175 -0.00150 -0.05953 0.01965 31 1PZ -0.03884 0.04499 0.02789 0.04118 0.04627 32 11 C 1S 0.04056 -0.20177 -0.06029 -0.35463 0.30410 33 1PX -0.00196 -0.03854 -0.05968 -0.05103 0.08485 34 1PY -0.02945 0.07985 0.02353 0.08204 -0.02019 35 1PZ -0.00348 0.01332 0.00178 -0.01314 -0.04226 36 12 H 1S 0.00568 -0.07923 -0.07177 0.03066 0.17917 37 13 H 1S 0.00232 -0.06114 -0.07012 0.13683 0.07626 38 14 H 1S 0.00962 -0.06819 -0.02063 -0.12547 0.14475 39 15 O 1S 0.38196 -0.35650 0.52518 0.14236 0.02979 40 1PX -0.02335 -0.00594 -0.04567 -0.06797 0.03027 41 1PY -0.22794 0.09016 -0.16290 -0.06670 0.02195 42 1PZ -0.00847 -0.03972 0.01797 -0.03929 0.00681 43 16 S 1S 0.62321 0.01940 0.07844 0.03981 -0.01016 44 1PX 0.12211 -0.02939 0.00827 -0.03332 -0.01384 45 1PY 0.00519 -0.27678 0.34740 0.08161 -0.00113 46 1PZ -0.18797 -0.13046 0.08330 -0.04263 -0.04165 47 1D 0 -0.02033 0.02218 -0.03302 -0.01134 0.00011 48 1D+1 -0.01232 -0.01029 0.00644 -0.00366 -0.00389 49 1D-1 0.05997 0.03893 -0.03622 -0.00488 0.00729 50 1D+2 -0.07919 0.00436 -0.02808 -0.01905 -0.00316 51 1D-2 0.00312 -0.02385 0.02871 0.00452 0.00164 52 17 O 1S 0.49707 0.38878 -0.36828 -0.03188 0.05463 53 1PX -0.03355 -0.03491 0.02433 -0.00762 -0.00761 54 1PY 0.22193 0.08563 -0.05809 0.00848 0.01153 55 1PZ 0.16303 0.08479 -0.07904 -0.01281 -0.00124 56 18 H 1S 0.02817 -0.04995 -0.03232 -0.09957 -0.14275 57 19 H 1S 0.02373 -0.08632 -0.00663 -0.15760 0.09328 6 7 8 9 10 O O O O O Eigenvalues -- -0.90015 -0.84395 -0.77112 -0.75068 -0.71330 1 1 C 1S 0.31446 0.25978 0.12014 0.12135 0.20768 2 1PX -0.07054 0.16417 0.13126 -0.00663 0.05676 3 1PY -0.14483 0.06852 0.14005 -0.11686 -0.13299 4 1PZ 0.09136 -0.13198 -0.12793 0.03758 0.00333 5 2 C 1S 0.27576 -0.20426 -0.30023 -0.00035 -0.13537 6 1PX 0.16847 0.11065 0.02770 0.13745 0.20006 7 1PY -0.04785 -0.06448 0.17946 -0.08287 -0.05468 8 1PZ -0.09464 -0.06054 -0.06855 -0.07428 -0.11450 9 3 C 1S -0.14848 -0.16887 0.17925 -0.17443 -0.14521 10 1PX 0.13926 -0.22395 -0.00597 -0.04969 -0.10553 11 1PY 0.02246 -0.01954 0.31505 0.04317 0.13789 12 1PZ -0.08265 0.13690 -0.07968 -0.00881 0.04886 13 4 C 1S 0.08850 -0.21439 0.23329 0.09940 0.17833 14 1PX -0.14597 -0.17330 -0.08476 0.06246 0.11976 15 1PY 0.13788 0.12426 -0.24721 0.11229 0.04666 16 1PZ 0.04680 0.07133 0.13921 -0.06706 -0.10042 17 5 C 1S -0.30425 -0.16182 -0.28010 0.08957 0.10918 18 1PX -0.13079 0.15561 -0.05726 -0.12084 -0.20493 19 1PY 0.05816 -0.03925 -0.16696 0.08686 0.08278 20 1PZ 0.06796 -0.09818 0.09251 0.05872 0.11608 21 6 C 1S -0.24599 0.31698 0.09249 -0.15212 -0.20434 22 1PX 0.04777 0.12458 0.07379 -0.04206 -0.06851 23 1PY -0.20794 -0.13672 -0.22971 -0.03218 -0.10693 24 1PZ 0.02974 -0.04439 0.02103 0.03824 0.07994 25 7 H 1S -0.13013 0.21472 -0.06546 0.10344 0.18907 26 8 H 1S 0.15783 0.17241 0.06806 0.09505 0.17508 27 9 H 1S 0.11520 -0.07669 -0.25176 0.01787 -0.07289 28 10 C 1S -0.32315 0.33286 -0.16061 0.09649 0.24649 29 1PX -0.03355 -0.08863 0.05118 -0.15357 -0.12629 30 1PY 0.00006 0.01724 0.14739 -0.00664 -0.00082 31 1PZ 0.01429 0.05916 -0.07516 0.03227 0.13345 32 11 C 1S 0.37549 0.25883 -0.14905 -0.05791 -0.22076 33 1PX 0.00867 -0.09848 0.05398 0.14086 0.11657 34 1PY 0.00607 0.05572 -0.17927 -0.03155 -0.12172 35 1PZ -0.00154 0.05538 0.04581 -0.01102 -0.08822 36 12 H 1S -0.12721 -0.06147 -0.24482 0.06844 0.05767 37 13 H 1S -0.11809 0.20138 0.04730 -0.10529 -0.16606 38 14 H 1S 0.17451 0.12901 -0.17642 -0.04203 -0.14078 39 15 O 1S 0.05737 -0.03524 -0.09379 -0.43953 0.24727 40 1PX 0.05071 0.05640 -0.01874 -0.08403 0.00687 41 1PY 0.05158 0.04296 -0.07498 -0.27426 0.12270 42 1PZ 0.02086 0.06401 -0.01243 0.00334 -0.04018 43 16 S 1S -0.04478 0.01979 0.05285 0.44297 -0.26888 44 1PX -0.01055 0.03033 0.00390 -0.02088 0.01943 45 1PY -0.00295 -0.03977 0.01822 0.00718 0.00196 46 1PZ -0.04402 0.07025 -0.00937 0.08211 -0.00112 47 1D 0 0.00048 0.00730 -0.00246 -0.00057 0.00036 48 1D+1 -0.00412 0.00476 0.00000 0.00445 0.00088 49 1D-1 0.00893 0.00416 -0.00230 -0.01378 -0.00302 50 1D+2 -0.00108 0.01058 0.00062 0.00568 -0.00620 51 1D-2 0.00215 -0.00088 0.00235 0.00051 -0.00122 52 17 O 1S 0.06780 -0.00480 -0.05962 -0.42420 0.26956 53 1PX -0.00478 0.00856 -0.00256 -0.03660 0.03431 54 1PY 0.00317 -0.00933 0.02415 0.14697 -0.13072 55 1PZ -0.00993 0.01932 0.00906 0.14897 -0.10544 56 18 H 1S -0.14327 0.16301 -0.17436 0.07253 0.15413 57 19 H 1S 0.16277 0.18862 -0.07582 -0.08211 -0.18080 11 12 13 14 15 O O O O O Eigenvalues -- -0.63080 -0.60861 -0.58854 -0.56886 -0.54641 1 1 C 1S 0.03304 -0.02683 0.18271 -0.02409 -0.03014 2 1PX 0.26382 -0.10238 0.11472 -0.03903 0.10766 3 1PY -0.20687 -0.25298 -0.13381 0.01456 -0.09637 4 1PZ -0.11853 0.14456 -0.04826 -0.06274 -0.00675 5 2 C 1S 0.01001 0.08032 -0.17965 0.01662 0.00525 6 1PX -0.10144 0.20168 0.03810 -0.07082 -0.01199 7 1PY -0.22907 -0.19260 0.17977 -0.06036 -0.08074 8 1PZ 0.12949 -0.07408 -0.09858 -0.06050 0.08334 9 3 C 1S 0.10154 -0.03080 0.20257 -0.06140 0.01241 10 1PX -0.14194 -0.09044 -0.15868 -0.08527 0.09811 11 1PY -0.06338 0.26287 -0.03231 -0.06491 0.10911 12 1PZ 0.10027 -0.00700 0.05663 -0.18852 0.00323 13 4 C 1S 0.09261 -0.02298 -0.20581 0.02114 0.08241 14 1PX -0.13018 -0.16076 0.10894 -0.12156 0.07766 15 1PY 0.15390 -0.16938 -0.14303 -0.02409 -0.10285 16 1PZ 0.03003 0.16840 -0.06590 -0.21121 0.04354 17 5 C 1S -0.00007 0.08338 0.17229 -0.02143 0.00209 18 1PX -0.02029 0.22830 -0.00393 -0.08324 -0.02264 19 1PY 0.27073 0.04347 0.20623 -0.06327 -0.00593 20 1PZ -0.07374 -0.16613 -0.07852 -0.05243 0.05496 21 6 C 1S 0.04414 -0.02837 -0.19080 0.02601 -0.00098 22 1PX 0.30118 -0.02778 -0.12717 -0.02007 0.09863 23 1PY 0.00849 0.30168 -0.03446 -0.03455 0.04935 24 1PZ -0.20877 -0.07174 0.08471 -0.06032 -0.04982 25 7 H 1S -0.18992 0.13829 -0.12212 -0.09074 0.04742 26 8 H 1S 0.24850 0.03286 0.21872 -0.02748 0.08616 27 9 H 1S 0.17768 0.11152 -0.23545 0.04043 0.07852 28 10 C 1S -0.06903 -0.06141 -0.03121 -0.03253 -0.00296 29 1PX 0.25038 -0.08129 0.24804 -0.09844 -0.05752 30 1PY -0.01602 0.31137 0.13371 -0.11117 -0.02471 31 1PZ -0.14609 -0.01040 -0.21874 -0.17374 0.10975 32 11 C 1S -0.05635 -0.05756 0.00427 -0.06045 -0.03829 33 1PX 0.22994 -0.15379 -0.22280 -0.07086 -0.08554 34 1PY -0.13709 -0.23189 0.26425 -0.15198 -0.02176 35 1PZ -0.10606 0.21909 -0.01001 -0.24244 0.03872 36 12 H 1S 0.17934 0.11680 0.24442 -0.04644 -0.02021 37 13 H 1S 0.25726 0.03066 -0.20326 0.02329 0.08213 38 14 H 1S -0.06535 -0.23325 0.16782 -0.03943 -0.04290 39 15 O 1S -0.01255 -0.02749 0.02273 0.09785 0.26553 40 1PX -0.02366 0.07654 0.05528 0.48034 -0.09913 41 1PY -0.06508 -0.02373 0.08650 0.14100 0.48829 42 1PZ -0.11245 0.15804 0.03513 0.14832 -0.01979 43 16 S 1S -0.04241 -0.01127 0.03374 0.01891 0.07133 44 1PX 0.00232 0.06995 0.03962 0.37397 -0.26907 45 1PY 0.04825 -0.00207 -0.05866 -0.21657 -0.29824 46 1PZ -0.08798 0.10574 0.00406 0.17571 -0.05993 47 1D 0 -0.00367 -0.00405 0.00450 -0.00488 0.02562 48 1D+1 -0.00330 0.00357 -0.00102 -0.01557 0.01222 49 1D-1 -0.01431 0.01591 0.01212 0.01846 0.05539 50 1D+2 -0.00213 0.00275 0.01123 0.03656 -0.00795 51 1D-2 0.00339 0.00657 -0.00651 0.00156 -0.02886 52 17 O 1S 0.00904 0.06407 -0.07518 -0.12942 -0.26205 53 1PX 0.00583 0.05313 0.00916 0.25754 -0.35367 54 1PY 0.01620 -0.06641 0.06160 0.03155 0.20751 55 1PZ -0.05364 0.00306 0.07802 0.29497 0.33552 56 18 H 1S -0.07596 -0.20605 -0.17413 0.03665 0.04736 57 19 H 1S -0.19194 0.16093 0.09316 -0.12899 0.04656 16 17 18 19 20 O O O O O Eigenvalues -- -0.53599 -0.52423 -0.51726 -0.50957 -0.49408 1 1 C 1S -0.01600 0.02491 -0.05446 -0.05353 0.00578 2 1PX 0.19736 -0.21838 0.16612 -0.10943 0.07612 3 1PY -0.02120 0.09138 -0.14402 -0.00491 0.34405 4 1PZ -0.12483 0.12212 -0.03084 0.03099 0.00384 5 2 C 1S 0.00750 0.06684 0.02248 0.05207 0.07062 6 1PX -0.19388 0.07146 -0.07764 0.06276 -0.06053 7 1PY 0.01128 0.41184 -0.02325 -0.13499 -0.03783 8 1PZ 0.11762 -0.15713 0.11032 -0.04357 0.22230 9 3 C 1S 0.02354 0.05241 0.03749 0.02063 -0.04568 10 1PX 0.16409 0.18802 0.22757 -0.14297 0.02623 11 1PY -0.05366 -0.01578 0.14412 0.08436 -0.14200 12 1PZ -0.12344 -0.10208 -0.10438 0.01426 0.22242 13 4 C 1S 0.03442 -0.03980 0.03041 -0.00788 -0.05393 14 1PX 0.18026 -0.14444 0.21510 0.02795 0.13439 15 1PY -0.07376 0.03119 -0.25810 -0.04497 0.23938 16 1PZ -0.06629 0.06618 -0.03317 -0.12450 0.02071 17 5 C 1S 0.03060 -0.06715 -0.00198 -0.06802 0.03637 18 1PX -0.15608 0.01527 -0.09557 -0.06655 -0.08135 19 1PY 0.11116 0.42260 0.02535 -0.12300 0.17359 20 1PZ 0.09237 -0.15619 0.08454 0.00785 0.15878 21 6 C 1S -0.03014 -0.03309 -0.02595 0.05709 0.02916 22 1PX 0.15511 0.26889 0.19621 0.03739 0.05644 23 1PY -0.10912 -0.06248 0.04229 0.02380 -0.27955 24 1PZ -0.05950 -0.17085 -0.11651 -0.09025 0.20030 25 7 H 1S 0.01078 0.12425 0.20189 0.18618 0.19272 26 8 H 1S 0.12397 -0.16353 0.13629 -0.08988 -0.14255 27 9 H 1S 0.04879 -0.28472 0.06501 0.09088 0.12401 28 10 C 1S -0.06687 0.01455 0.00014 0.02779 -0.02161 29 1PX -0.14354 -0.16332 -0.21788 -0.02857 0.05764 30 1PY -0.06487 0.03373 0.09097 0.42590 0.40744 31 1PZ -0.01072 0.11112 0.21132 -0.05928 0.07036 32 11 C 1S -0.02773 -0.02384 -0.01729 -0.02566 -0.04582 33 1PX -0.13781 0.09300 -0.16218 0.12627 0.00728 34 1PY 0.04614 -0.04708 0.26117 0.30036 -0.11560 35 1PZ 0.12527 -0.09582 -0.00257 -0.38512 0.14081 36 12 H 1S 0.05496 0.29736 -0.00801 -0.12021 0.09093 37 13 H 1S 0.08574 0.20064 0.15680 0.09612 -0.07308 38 14 H 1S -0.03363 0.00394 0.16093 0.32512 -0.15578 39 15 O 1S -0.04612 0.03258 -0.06726 0.01467 0.04117 40 1PX -0.15229 0.00795 0.19124 -0.10667 0.10299 41 1PY -0.09314 0.04158 -0.08356 0.03530 0.05513 42 1PZ 0.45225 -0.01182 -0.21658 0.04542 0.01732 43 16 S 1S 0.09266 0.00701 -0.06467 0.05705 -0.03101 44 1PX -0.07920 -0.02118 0.23058 -0.10658 0.11469 45 1PY 0.00716 -0.03857 0.08604 -0.02271 -0.05519 46 1PZ 0.38383 0.02549 -0.18602 0.14084 -0.02059 47 1D 0 -0.05422 0.00011 0.03570 -0.01519 0.00723 48 1D+1 0.02204 0.00219 -0.03119 0.01878 -0.01587 49 1D-1 0.03100 0.00131 -0.03178 -0.00256 0.02076 50 1D+2 -0.04913 -0.00256 0.04676 -0.01377 0.00669 51 1D-2 0.00037 0.00022 -0.00083 0.00036 -0.01108 52 17 O 1S 0.18309 -0.01114 -0.03983 0.05588 -0.05665 53 1PX -0.00579 -0.03269 0.25413 -0.10202 0.11677 54 1PY -0.39056 -0.01662 0.22827 -0.18030 0.11146 55 1PZ 0.09167 0.04672 -0.15688 0.05184 0.09738 56 18 H 1S 0.02751 0.01932 0.01060 -0.27585 -0.28374 57 19 H 1S 0.13520 -0.10569 0.07176 -0.27521 0.07346 21 22 23 24 25 O O O O O Eigenvalues -- -0.47797 -0.45344 -0.44473 -0.43164 -0.42763 1 1 C 1S 0.00053 0.02821 0.01358 0.00954 0.01386 2 1PX 0.10737 0.30470 -0.00808 -0.02141 0.05336 3 1PY -0.05166 -0.03505 -0.03703 0.28037 0.16689 4 1PZ 0.30577 -0.02613 -0.27707 -0.02073 0.00255 5 2 C 1S -0.03152 0.00022 0.01155 -0.01655 -0.01109 6 1PX 0.24424 -0.16376 -0.25377 0.08325 0.03134 7 1PY 0.10038 0.13962 -0.03233 -0.28257 -0.13889 8 1PZ 0.14998 0.25832 -0.08687 0.05667 0.09341 9 3 C 1S 0.02380 0.05312 0.01853 -0.00634 0.01191 10 1PX 0.08836 0.26534 0.06145 -0.07470 0.00387 11 1PY 0.09454 -0.05804 -0.02731 0.30416 0.18749 12 1PZ 0.20470 -0.00243 -0.14380 -0.04350 -0.03894 13 4 C 1S 0.02684 -0.06060 -0.01862 0.01055 0.01485 14 1PX 0.13726 -0.24306 -0.11128 -0.03969 -0.14204 15 1PY 0.06719 0.01534 0.02176 -0.26891 -0.14419 16 1PZ 0.27804 0.07832 0.12988 0.12710 0.11177 17 5 C 1S -0.03369 0.00232 -0.00243 -0.00207 -0.02241 18 1PX 0.23405 0.25313 0.07372 0.04203 0.12337 19 1PY -0.01561 -0.04767 -0.01228 0.23554 0.12885 20 1PZ 0.23140 -0.14111 -0.19135 -0.05461 -0.09075 21 6 C 1S 0.00393 -0.02792 -0.00908 0.01581 0.01138 22 1PX 0.16814 -0.19986 -0.23674 0.00454 -0.05030 23 1PY 0.21940 0.08844 -0.05853 -0.24497 -0.11078 24 1PZ 0.20980 0.19438 -0.06712 0.13070 0.13780 25 7 H 1S -0.10992 0.13920 0.09823 -0.10082 -0.04791 26 8 H 1S 0.02591 0.21561 0.08424 -0.17305 -0.06263 27 9 H 1S -0.07223 -0.00989 0.03517 0.22087 0.13002 28 10 C 1S -0.00843 -0.05070 -0.02649 -0.01375 -0.01919 29 1PX 0.10577 -0.12811 -0.15948 -0.02671 -0.04952 30 1PY -0.12177 0.07750 0.07438 -0.16045 -0.10730 31 1PZ 0.02231 0.20714 0.01662 -0.02823 0.01513 32 11 C 1S 0.00588 0.03115 0.04025 -0.01932 -0.02259 33 1PX 0.17834 0.09712 0.17244 -0.08891 0.04172 34 1PY 0.14622 -0.10005 0.03605 0.12783 0.05206 35 1PZ -0.00458 -0.24516 0.11996 0.00227 -0.17489 36 12 H 1S -0.07477 0.03098 0.05437 0.21588 0.13632 37 13 H 1S 0.03767 -0.22753 -0.13639 -0.08696 -0.11246 38 14 H 1S 0.10436 0.05158 0.00531 0.09227 0.10810 39 15 O 1S 0.05104 -0.01966 0.05163 -0.00733 -0.00989 40 1PX -0.02692 0.27181 -0.37740 0.19498 -0.30546 41 1PY -0.02178 -0.10173 0.09050 -0.13670 0.20114 42 1PZ -0.01335 0.04589 -0.35937 -0.28866 0.43881 43 16 S 1S -0.00530 0.02473 -0.02083 0.01370 0.01798 44 1PX 0.15875 -0.04773 0.04533 -0.01408 -0.00721 45 1PY -0.08688 -0.00227 -0.05703 -0.03178 0.06723 46 1PZ 0.13094 0.02119 0.01857 -0.00260 0.02961 47 1D 0 -0.05810 -0.00305 -0.04731 -0.04285 0.06725 48 1D+1 -0.02600 0.02408 -0.03743 0.02420 -0.03117 49 1D-1 -0.01257 0.00780 -0.07245 -0.06837 0.08812 50 1D+2 -0.03671 -0.00461 -0.02689 -0.01922 0.04141 51 1D-2 -0.03818 0.07510 -0.10246 0.06545 -0.09426 52 17 O 1S -0.00869 0.01300 -0.01157 0.00873 0.00543 53 1PX 0.29238 -0.25619 0.37829 -0.20561 0.28943 54 1PY -0.16709 -0.08213 -0.15730 -0.27794 0.37760 55 1PZ 0.31996 -0.03758 0.29956 0.10352 -0.22186 56 18 H 1S 0.07132 -0.02530 -0.04114 0.12261 0.08577 57 19 H 1S -0.10387 -0.17986 0.00167 0.01249 -0.14087 26 27 28 29 30 O O O O V Eigenvalues -- -0.39644 -0.37426 -0.34334 -0.30727 -0.02963 1 1 C 1S 0.00446 -0.00050 0.00258 0.00323 0.00011 2 1PX -0.11609 0.21267 -0.11556 -0.11573 0.18833 3 1PY -0.02346 0.09545 -0.04908 -0.04714 0.08413 4 1PZ -0.11217 0.34014 -0.15967 -0.15283 0.28125 5 2 C 1S -0.02186 -0.00282 -0.00641 -0.01035 -0.01005 6 1PX 0.09768 0.26645 -0.00777 -0.16656 -0.15133 7 1PY -0.01981 0.11214 -0.01098 -0.08626 -0.08207 8 1PZ 0.04756 0.37556 -0.03158 -0.28368 -0.24673 9 3 C 1S 0.01726 -0.01089 0.00830 0.00177 0.01203 10 1PX 0.16223 0.00535 0.13879 0.02167 -0.14666 11 1PY 0.12495 -0.01602 0.06134 0.00238 -0.03827 12 1PZ 0.35636 0.04858 0.24352 0.08816 -0.24922 13 4 C 1S 0.01360 -0.00693 0.01231 0.00023 0.00374 14 1PX 0.02625 -0.19968 0.16970 -0.14952 -0.05367 15 1PY -0.03525 -0.09780 0.08738 -0.09662 -0.04420 16 1PZ 0.02965 -0.35114 0.25857 -0.23614 -0.07694 17 5 C 1S -0.00034 0.01715 -0.00213 0.01109 -0.01366 18 1PX -0.20575 -0.22091 -0.01778 0.14471 -0.17144 19 1PY -0.07819 -0.08717 -0.01064 0.07724 -0.08310 20 1PZ -0.27907 -0.24656 -0.02927 0.24827 -0.28743 21 6 C 1S 0.00270 -0.00250 0.00146 -0.00248 0.00143 22 1PX -0.22021 -0.02719 -0.12300 0.19590 0.11553 23 1PY -0.11731 -0.02341 -0.05209 0.07909 0.05372 24 1PZ -0.34648 -0.07721 -0.17956 0.27441 0.17417 25 7 H 1S -0.02437 -0.01661 -0.05311 0.01829 0.02614 26 8 H 1S -0.02975 -0.00702 -0.00304 -0.00665 -0.00282 27 9 H 1S 0.00826 -0.00829 -0.00333 -0.00458 0.00717 28 10 C 1S -0.03038 -0.00600 -0.03330 -0.04486 -0.04471 29 1PX 0.29631 0.03855 0.08041 0.28602 0.22879 30 1PY -0.03738 -0.00985 -0.02839 0.00725 0.01449 31 1PZ 0.38477 0.00810 0.05239 0.40467 0.32735 32 11 C 1S -0.00772 0.02979 -0.02912 0.03034 -0.04222 33 1PX -0.00798 -0.19045 0.05414 -0.26307 0.34947 34 1PY 0.03539 -0.13684 0.02007 -0.17552 0.22385 35 1PZ -0.02750 -0.08095 0.02532 -0.23524 0.33643 36 12 H 1S 0.00839 -0.00634 -0.00205 0.00326 0.00481 37 13 H 1S 0.01065 0.01778 0.00041 0.00619 -0.00348 38 14 H 1S 0.03352 -0.05497 -0.00806 -0.01714 -0.00372 39 15 O 1S -0.01457 -0.04481 0.02125 -0.06934 0.07370 40 1PX 0.03725 -0.15978 0.27636 -0.02942 0.16323 41 1PY -0.19878 0.13253 0.30586 0.03526 0.00841 42 1PZ 0.23275 -0.23511 -0.09284 -0.04076 0.07335 43 16 S 1S -0.14662 0.16679 0.42218 0.12430 0.05785 44 1PX 0.05881 -0.11860 -0.12077 -0.18011 -0.08102 45 1PY 0.02367 0.02287 -0.07958 0.07168 -0.10721 46 1PZ -0.08271 0.03339 0.24843 -0.06758 0.08309 47 1D 0 -0.06962 0.00635 0.09569 -0.02872 0.00504 48 1D+1 -0.01960 -0.01877 -0.00532 -0.03365 -0.02206 49 1D-1 0.09208 -0.09776 -0.13742 -0.04249 -0.00087 50 1D+2 -0.11202 0.06746 0.22832 0.02855 0.04634 51 1D-2 0.01196 -0.05548 0.00876 -0.03407 0.03701 52 17 O 1S -0.02224 0.01791 0.01611 0.00235 -0.01005 53 1PX 0.02220 0.21048 0.15352 0.20050 0.05193 54 1PY 0.02994 -0.15282 -0.13095 -0.13475 0.01846 55 1PZ 0.27832 -0.03727 -0.37215 0.07221 -0.05753 56 18 H 1S 0.05422 -0.00010 0.00514 0.01836 0.00443 57 19 H 1S -0.01879 0.07948 -0.04237 0.02147 -0.00507 31 32 33 34 35 V V V V V Eigenvalues -- -0.01479 0.01889 0.03350 0.04601 0.09492 1 1 C 1S -0.00063 -0.00016 -0.00129 0.00218 -0.00512 2 1PX -0.06377 -0.11009 -0.10190 0.23187 -0.17742 3 1PY -0.02901 -0.05006 -0.04403 0.10428 -0.08177 4 1PZ -0.09483 -0.16153 -0.16112 0.34813 -0.27164 5 2 C 1S -0.00473 -0.00306 -0.00828 -0.00020 0.00246 6 1PX -0.01471 0.04983 0.23602 -0.13898 0.17928 7 1PY -0.01334 0.01503 0.08620 -0.05865 0.07555 8 1PZ -0.03267 0.06719 0.33151 -0.20513 0.26242 9 3 C 1S -0.00717 0.01984 -0.00097 -0.02452 -0.02841 10 1PX 0.14501 0.09602 -0.19709 -0.10439 -0.17863 11 1PY 0.05385 0.04532 -0.07545 -0.06629 -0.09428 12 1PZ 0.19760 0.16971 -0.34737 -0.16596 -0.30810 13 4 C 1S -0.00655 -0.01546 -0.00187 0.02233 0.02622 14 1PX -0.13358 -0.10906 -0.11898 0.15607 0.16565 15 1PY -0.05717 -0.06394 -0.07544 0.07156 0.07836 16 1PZ -0.19430 -0.17398 -0.19428 0.25555 0.26993 17 5 C 1S -0.00006 0.00359 -0.01193 0.00527 -0.00254 18 1PX -0.02952 -0.01019 0.28986 0.07052 -0.17573 19 1PY -0.01319 -0.00390 0.12713 0.03366 -0.08098 20 1PZ -0.04304 -0.00495 0.38690 0.11527 -0.25861 21 6 C 1S 0.00110 0.00043 -0.00092 -0.00284 0.00282 22 1PX 0.09563 0.07619 -0.18839 -0.18701 0.17701 23 1PY 0.04245 0.03133 -0.08663 -0.08365 0.07784 24 1PZ 0.14243 0.11205 -0.28052 -0.27925 0.26438 25 7 H 1S -0.04493 -0.02404 0.02718 0.00667 0.02508 26 8 H 1S -0.00083 -0.00113 -0.00296 -0.00102 0.00105 27 9 H 1S -0.00024 -0.00064 0.00375 -0.00238 -0.00434 28 10 C 1S -0.04344 0.00508 -0.03528 -0.03559 -0.02085 29 1PX 0.08030 -0.07140 0.19341 0.13308 0.13242 30 1PY -0.01172 -0.00962 0.00952 -0.00254 -0.00503 31 1PZ 0.10999 -0.12058 0.26145 0.16289 0.14516 32 11 C 1S 0.00434 0.01136 -0.01228 0.02901 -0.00504 33 1PX 0.04475 0.06134 0.17364 -0.26329 -0.10495 34 1PY 0.02541 0.03666 0.10340 -0.15798 -0.05563 35 1PZ 0.05099 0.06862 0.15962 -0.23861 -0.08366 36 12 H 1S -0.00068 -0.00013 0.00227 0.00172 0.00589 37 13 H 1S -0.00074 0.00062 -0.00469 0.00295 -0.00155 38 14 H 1S -0.00547 -0.00231 -0.00831 0.02105 0.01333 39 15 O 1S 0.00524 0.10351 0.03547 -0.01032 -0.09291 40 1PX -0.29800 0.11979 0.02366 -0.09671 0.04304 41 1PY 0.07640 -0.28945 0.00742 -0.09581 0.13066 42 1PZ -0.15036 -0.19742 0.01603 -0.20812 -0.11211 43 16 S 1S 0.02963 -0.17263 0.03126 -0.06665 0.00049 44 1PX 0.62972 -0.41832 0.03311 0.02949 0.02823 45 1PY -0.13757 -0.17024 -0.08113 -0.02165 0.34197 46 1PZ 0.34063 0.48286 0.07208 0.37838 0.19200 47 1D 0 0.06211 -0.00094 -0.00028 0.01759 0.06530 48 1D+1 0.03806 -0.09285 -0.01046 -0.04808 -0.03749 49 1D-1 -0.01872 0.07485 -0.00592 0.04872 0.12300 50 1D+2 -0.03414 -0.12381 0.01702 -0.09701 0.01142 51 1D-2 0.00694 0.02919 0.02075 -0.01210 -0.07666 52 17 O 1S -0.00365 0.09709 -0.00939 0.06959 0.09862 53 1PX -0.32604 0.14293 -0.00980 -0.05844 -0.07884 54 1PY 0.05124 0.37344 0.00689 0.19791 0.08705 55 1PZ -0.18491 0.00655 -0.05018 -0.01309 0.13925 56 18 H 1S -0.00502 -0.00532 0.00005 -0.00942 -0.00068 57 19 H 1S 0.03136 0.02786 0.00909 -0.00164 -0.02268 36 37 38 39 40 V V V V V Eigenvalues -- 0.10292 0.14473 0.14649 0.16341 0.17292 1 1 C 1S 0.00234 0.07190 -0.01222 -0.17231 0.15992 2 1PX 0.08098 0.04174 0.12678 -0.03082 0.15026 3 1PY 0.03808 0.24432 -0.02258 -0.35028 0.30571 4 1PZ 0.11980 -0.10630 -0.07388 0.12458 -0.19202 5 2 C 1S -0.00349 0.08451 -0.15887 -0.11173 -0.14948 6 1PX -0.08036 -0.06789 0.30702 0.09927 0.29305 7 1PY -0.03751 0.20557 -0.24203 -0.15671 -0.14423 8 1PZ -0.12530 -0.00897 -0.14545 -0.01742 -0.15267 9 3 C 1S 0.02314 0.08766 0.16125 0.42085 0.24792 10 1PX 0.10494 -0.03659 0.34768 0.10643 0.15620 11 1PY 0.06281 0.50010 -0.16680 0.19344 -0.20617 12 1PZ 0.16186 -0.12151 -0.15784 -0.15069 -0.05189 13 4 C 1S -0.02572 -0.05367 0.06578 -0.33633 -0.16224 14 1PX -0.10873 0.12580 0.37243 -0.11855 -0.22486 15 1PY -0.05389 0.44764 -0.01053 0.34434 -0.00110 16 1PZ -0.20475 -0.20969 -0.21878 0.00147 0.15342 17 5 C 1S -0.00392 -0.08941 -0.15126 0.11784 0.13903 18 1PX 0.10366 0.09489 0.32023 -0.14298 -0.29984 19 1PY 0.04589 0.15986 0.00540 -0.05644 0.13460 20 1PZ 0.13411 -0.12623 -0.23683 0.11214 0.16533 21 6 C 1S -0.00174 -0.05675 -0.00436 0.18636 -0.11614 22 1PX -0.08354 0.00945 0.10672 -0.07996 -0.06287 23 1PY -0.03660 0.26551 -0.06473 -0.32177 0.40134 24 1PZ -0.12722 -0.07763 -0.04541 0.15180 -0.07909 25 7 H 1S -0.02387 -0.08724 0.13139 0.00227 0.10152 26 8 H 1S -0.00155 0.08551 -0.15933 -0.07280 -0.08081 27 9 H 1S 0.00521 0.18560 0.00780 -0.04582 0.11637 28 10 C 1S 0.00399 0.01927 0.06619 -0.10056 -0.06664 29 1PX -0.05858 0.05953 0.14020 -0.08120 -0.04976 30 1PY -0.01016 0.09422 -0.01515 0.00853 -0.07482 31 1PZ -0.07909 -0.00596 -0.11254 0.05803 0.01397 32 11 C 1S -0.01755 -0.05911 0.10585 0.04638 0.02343 33 1PX 0.17248 -0.08000 0.15232 -0.03704 -0.04899 34 1PY 0.09666 0.13087 -0.11785 0.06282 0.00906 35 1PZ 0.14266 -0.07861 -0.11858 -0.03675 0.06025 36 12 H 1S -0.00505 -0.19310 -0.00006 0.01955 -0.17431 37 13 H 1S -0.00207 -0.08075 -0.15056 0.07935 0.04640 38 14 H 1S -0.03323 -0.14798 -0.07115 -0.13676 0.01647 39 15 O 1S -0.13714 0.00025 0.00088 -0.00108 -0.00069 40 1PX 0.16210 -0.00166 -0.00330 -0.00536 -0.00106 41 1PY 0.27800 -0.01049 -0.00464 -0.00299 0.00179 42 1PZ -0.07803 -0.00450 0.00079 -0.00228 0.00071 43 16 S 1S 0.01146 -0.00166 -0.00055 0.00095 0.00111 44 1PX 0.00088 -0.00561 0.00026 0.00195 0.00305 45 1PY 0.62136 -0.01049 -0.00610 -0.00410 0.00188 46 1PZ 0.14636 0.00501 -0.00702 0.00215 -0.00111 47 1D 0 0.12943 -0.00644 -0.00140 -0.00281 0.00168 48 1D+1 -0.03202 -0.00057 0.00148 -0.00264 -0.00206 49 1D-1 0.20444 -0.00185 -0.00402 -0.00166 -0.00043 50 1D+2 0.08629 -0.00549 -0.00420 -0.00515 -0.00107 51 1D-2 -0.13053 0.00466 -0.00086 0.00063 -0.00155 52 17 O 1S 0.14559 -0.00073 -0.00230 -0.00080 -0.00022 53 1PX -0.10148 0.00357 0.00185 0.00085 -0.00092 54 1PY 0.07695 0.00323 -0.00240 -0.00037 -0.00148 55 1PZ 0.26535 -0.00401 -0.00241 -0.00282 -0.00012 56 18 H 1S 0.02006 0.14735 -0.03046 0.09551 -0.04807 57 19 H 1S 0.00341 0.09739 0.13383 -0.02902 -0.11549 41 42 43 44 45 V V V V V Eigenvalues -- 0.18467 0.18928 0.19597 0.20847 0.21039 1 1 C 1S 0.17228 -0.23312 -0.01926 -0.22513 0.37035 2 1PX -0.16032 0.12237 -0.30830 0.16425 -0.03264 3 1PY -0.05671 -0.05839 0.11069 0.05841 -0.08835 4 1PZ 0.12277 -0.05548 0.17299 -0.12654 0.04526 5 2 C 1S -0.15371 0.12337 -0.24332 0.19552 -0.14842 6 1PX -0.09362 0.13650 -0.11612 0.16331 -0.22723 7 1PY -0.19978 0.00679 -0.05105 0.16149 -0.00883 8 1PZ 0.12363 -0.10853 0.09069 -0.15334 0.15179 9 3 C 1S 0.21368 -0.27294 -0.06933 0.01638 -0.15718 10 1PX -0.13423 0.33176 0.15768 -0.16590 0.13357 11 1PY -0.19668 -0.01582 0.04090 0.01802 0.08472 12 1PZ 0.12686 -0.15288 -0.09982 0.09242 -0.08426 13 4 C 1S 0.38136 0.25991 -0.16509 -0.10983 -0.01578 14 1PX -0.06294 -0.29425 0.12678 -0.07736 -0.15622 15 1PY 0.17856 0.16043 -0.12096 -0.06545 0.02141 16 1PZ -0.03772 0.09075 -0.02302 0.11078 0.10034 17 5 C 1S -0.20987 -0.11194 -0.27311 0.04654 0.29140 18 1PX 0.05314 -0.08593 -0.18609 -0.08646 0.10320 19 1PY 0.19200 0.03538 0.13649 -0.13852 -0.14747 20 1PZ -0.09345 0.06480 0.08070 0.09800 -0.02419 21 6 C 1S 0.15346 0.18803 0.05239 0.00655 -0.34842 22 1PX -0.10844 -0.09634 -0.31982 0.05011 0.06496 23 1PY 0.11483 -0.01468 0.15747 -0.02977 -0.09914 24 1PZ 0.03785 0.05973 0.16960 -0.02430 -0.01094 25 7 H 1S 0.11271 0.11114 0.12799 0.13456 0.24367 26 8 H 1S -0.03703 0.05607 0.33861 0.07374 -0.30298 27 9 H 1S -0.13323 -0.04614 0.10000 0.06553 0.02652 28 10 C 1S -0.16394 0.18503 0.02827 -0.11331 -0.00990 29 1PX -0.19719 0.33643 0.17046 -0.03456 0.23343 30 1PY -0.20030 0.06846 -0.00591 -0.17447 -0.06635 31 1PZ 0.10441 -0.22275 -0.11963 0.01419 -0.16999 32 11 C 1S -0.27810 -0.25163 0.06422 -0.19583 -0.04929 33 1PX -0.12608 -0.22594 0.19653 0.30051 0.04824 34 1PY 0.26607 0.23574 -0.12575 0.05342 0.16085 35 1PZ -0.08209 0.07023 -0.12102 -0.36271 -0.14987 36 12 H 1S -0.05339 0.09456 0.13527 0.11976 -0.11030 37 13 H 1S -0.03742 -0.04847 0.29355 -0.05643 0.24100 38 14 H 1S -0.05890 0.03639 -0.02432 -0.09505 -0.15413 39 15 O 1S -0.00212 -0.00039 0.00045 -0.00084 0.00051 40 1PX 0.01480 0.01151 -0.00380 0.00640 0.00272 41 1PY -0.00042 -0.00388 0.00066 0.00273 -0.00077 42 1PZ 0.00166 0.00146 -0.00032 0.00201 0.00031 43 16 S 1S 0.00262 -0.00221 -0.00152 0.00022 -0.00143 44 1PX 0.00479 -0.01076 -0.00045 0.00260 -0.00095 45 1PY 0.00376 0.00216 -0.00216 -0.00078 -0.00230 46 1PZ 0.00204 -0.00460 -0.00359 -0.00296 -0.00295 47 1D 0 0.00351 -0.00249 -0.00101 0.00117 -0.00309 48 1D+1 -0.00822 0.00449 0.00250 -0.00418 0.00069 49 1D-1 0.00029 0.00312 0.00002 0.00115 0.00179 50 1D+2 -0.00244 0.00432 0.00232 0.00639 0.00220 51 1D-2 0.00628 0.00421 -0.00245 0.00343 0.00235 52 17 O 1S 0.00035 0.00060 -0.00083 -0.00071 -0.00086 53 1PX -0.00112 0.00379 -0.00037 -0.00089 -0.00001 54 1PY -0.00093 0.00102 -0.00088 -0.00213 -0.00039 55 1PZ -0.00031 0.00292 -0.00034 0.00003 -0.00126 56 18 H 1S -0.14847 0.03414 0.02283 -0.08625 0.01493 57 19 H 1S 0.21366 -0.00694 0.14850 0.55224 0.15016 46 47 48 49 50 V V V V V Eigenvalues -- 0.21224 0.21635 0.21755 0.22595 0.22840 1 1 C 1S 0.06415 0.05208 0.19985 -0.23064 -0.05473 2 1PX 0.00811 -0.00989 0.14349 -0.18266 0.25031 3 1PY -0.08297 0.05546 -0.08628 0.21072 -0.22238 4 1PZ 0.01947 -0.01084 -0.07274 0.05992 -0.10152 5 2 C 1S -0.02580 -0.22840 0.01357 -0.12186 0.03070 6 1PX -0.04417 0.06541 -0.00950 0.14460 0.08223 7 1PY -0.00178 0.18554 -0.09530 -0.04472 0.24797 8 1PZ 0.02847 -0.09618 0.03952 -0.08058 -0.12611 9 3 C 1S 0.04179 0.13098 -0.02044 0.06303 -0.04615 10 1PX 0.01846 -0.02669 0.04615 0.06497 -0.05679 11 1PY 0.08117 -0.03502 -0.12344 -0.21858 0.00620 12 1PZ -0.02560 0.02878 -0.02895 -0.00102 0.03328 13 4 C 1S -0.07965 0.09453 0.02613 0.15270 0.07239 14 1PX -0.00382 -0.02515 -0.01198 -0.09589 0.07863 15 1PY 0.09840 0.20309 -0.04718 0.03033 -0.03697 16 1PZ -0.04221 -0.06900 0.04301 0.05236 -0.04496 17 5 C 1S 0.07147 -0.20916 -0.17296 0.26957 -0.05387 18 1PX 0.00067 0.10676 -0.09372 0.20672 0.04067 19 1PY 0.09002 -0.44224 -0.06007 0.00974 0.24709 20 1PZ -0.02295 0.06928 0.07924 -0.14424 -0.10524 21 6 C 1S 0.03942 -0.21711 -0.00548 -0.26855 -0.04965 22 1PX 0.00546 0.02213 -0.12059 0.02545 -0.35088 23 1PY -0.01973 -0.00444 0.15537 -0.24071 -0.07704 24 1PZ 0.00025 -0.01385 0.03558 0.05716 0.26085 25 7 H 1S 0.09477 0.04039 -0.43825 -0.23232 -0.13247 26 8 H 1S -0.09809 -0.00787 -0.29100 0.38066 -0.25258 27 9 H 1S -0.00064 0.37484 -0.10814 0.08859 0.23451 28 10 C 1S -0.11400 -0.06398 0.04380 0.01395 0.19269 29 1PX 0.05506 -0.06828 -0.10621 -0.10192 -0.07843 30 1PY 0.02081 -0.05701 0.47022 0.23097 -0.12525 31 1PZ -0.05784 0.03381 0.07768 0.06514 0.09616 32 11 C 1S -0.41497 -0.11108 -0.08389 -0.13625 0.00672 33 1PX 0.07639 -0.14418 0.09474 -0.02706 -0.00420 34 1PY -0.41125 -0.01034 0.03299 0.08027 -0.02615 35 1PZ 0.15274 0.13531 -0.13515 -0.03637 0.01983 36 12 H 1S -0.15731 0.51116 0.20009 -0.25248 -0.18710 37 13 H 1S -0.02622 0.13347 0.08867 0.23229 0.41239 38 14 H 1S 0.67278 0.13639 -0.04182 0.02691 0.02636 39 15 O 1S -0.00283 -0.00149 0.00055 -0.00015 -0.00027 40 1PX 0.00419 0.00239 0.00187 0.00582 0.00258 41 1PY 0.00392 -0.00008 -0.00175 -0.00105 -0.00033 42 1PZ -0.00233 -0.00092 0.00080 0.00137 0.00197 43 16 S 1S -0.00239 0.00052 -0.00127 0.00016 0.00138 44 1PX -0.00219 0.00116 -0.00636 -0.00348 -0.00230 45 1PY 0.00178 0.00180 -0.00072 0.00150 0.00386 46 1PZ -0.00306 0.00153 -0.00076 -0.00038 0.00043 47 1D 0 0.00567 0.00202 0.00123 0.00321 0.00087 48 1D+1 -0.00043 -0.00368 0.00896 0.00325 0.00080 49 1D-1 0.00162 -0.00044 0.00322 0.00194 -0.00111 50 1D+2 0.01653 -0.00173 0.00427 0.00199 -0.00082 51 1D-2 0.00252 0.00113 0.00554 0.00541 -0.00362 52 17 O 1S 0.00071 0.00034 0.00037 0.00044 0.00102 53 1PX -0.00080 -0.00080 0.00358 0.00219 0.00064 54 1PY -0.00056 0.00013 0.00101 0.00026 0.00023 55 1PZ 0.00396 0.00003 0.00198 0.00168 0.00247 56 18 H 1S 0.13251 -0.03636 0.37391 0.16055 -0.28354 57 19 H 1S 0.19322 -0.09523 0.22344 0.11182 -0.00534 51 52 53 54 55 V V V V V Eigenvalues -- 0.22982 0.23730 0.27910 0.28892 0.29432 1 1 C 1S 0.04292 0.09187 0.00025 -0.00007 -0.00059 2 1PX -0.09973 -0.12354 -0.00022 0.00029 0.00028 3 1PY -0.21731 0.03617 -0.00010 -0.00016 0.00056 4 1PZ 0.12990 0.07196 0.00008 -0.00026 -0.00011 5 2 C 1S -0.36954 -0.11234 -0.00023 0.00132 -0.00028 6 1PX -0.03491 -0.07342 -0.00003 0.00029 0.00122 7 1PY 0.33115 -0.09318 0.00003 0.00117 -0.00080 8 1PZ -0.06917 0.07548 0.00072 0.00168 -0.00154 9 3 C 1S -0.07618 -0.00865 -0.00090 0.00092 0.00412 10 1PX 0.02373 0.19375 -0.00030 -0.00825 -0.00300 11 1PY -0.14785 0.08591 0.00007 0.00100 -0.00301 12 1PZ 0.02032 -0.15672 -0.00409 -0.00875 0.00269 13 4 C 1S 0.03100 -0.09913 0.00086 -0.00030 0.00395 14 1PX -0.05084 -0.08655 0.00241 -0.00234 0.00139 15 1PY -0.12620 0.07546 0.00240 -0.00050 0.00269 16 1PZ 0.08016 0.04292 0.00412 -0.00113 0.00042 17 5 C 1S 0.06599 0.06763 -0.00028 0.00045 -0.00115 18 1PX -0.08605 -0.04791 -0.00049 -0.00029 0.00135 19 1PY 0.15109 -0.09348 -0.00037 -0.00017 -0.00022 20 1PZ 0.01099 0.06222 -0.00064 0.00065 -0.00146 21 6 C 1S 0.29832 0.02203 0.00007 0.00007 -0.00047 22 1PX 0.14183 0.14439 -0.00003 -0.00003 -0.00012 23 1PY -0.02849 0.02575 0.00008 -0.00007 -0.00013 24 1PZ -0.08825 -0.10567 -0.00008 -0.00024 0.00068 25 7 H 1S -0.03603 -0.38705 -0.00236 0.00196 0.00663 26 8 H 1S -0.07009 0.03969 -0.00005 -0.00016 0.00035 27 9 H 1S 0.52914 -0.00439 0.00009 -0.00055 -0.00017 28 10 C 1S -0.03672 0.52682 0.00250 -0.01071 -0.01811 29 1PX 0.00781 -0.07316 0.00323 0.02167 0.01239 30 1PY 0.12472 -0.11079 0.00287 -0.00325 -0.00494 31 1PZ -0.02154 0.15960 0.00030 0.01758 0.02618 32 11 C 1S 0.02777 -0.11650 0.01098 -0.00373 0.00479 33 1PX 0.03208 0.05321 -0.01776 0.00632 -0.01323 34 1PY 0.05595 -0.04508 -0.00195 0.00379 0.00178 35 1PZ -0.05899 -0.04410 -0.01724 0.00402 -0.00810 36 12 H 1S -0.13862 0.04071 0.00046 -0.00002 0.00037 37 13 H 1S -0.33514 -0.15766 -0.00006 -0.00010 0.00051 38 14 H 1S -0.07803 0.07961 -0.00264 0.00067 -0.00130 39 15 O 1S 0.00077 -0.00131 0.06278 0.00255 0.05096 40 1PX -0.00035 0.00683 -0.08166 0.04174 0.00747 41 1PY -0.00024 -0.00207 -0.18480 -0.01486 -0.15079 42 1PZ 0.00007 0.00472 0.10422 0.02894 -0.00087 43 16 S 1S -0.00095 0.00175 -0.11530 -0.00131 -0.07477 44 1PX -0.00048 -0.01106 0.00350 -0.04102 -0.02306 45 1PY -0.00067 0.00824 -0.00436 0.00681 -0.03077 46 1PZ -0.00052 -0.00243 0.01137 -0.01449 0.06226 47 1D 0 0.00058 0.00033 0.43057 0.70473 -0.23853 48 1D+1 0.00286 0.00966 -0.41398 0.48328 0.64415 49 1D-1 0.00150 0.00039 -0.48552 -0.25292 -0.10958 50 1D+2 0.00060 0.00482 0.52839 -0.43230 0.47680 51 1D-2 0.00136 -0.00681 0.00374 -0.07080 -0.48121 52 17 O 1S -0.00029 0.00240 0.06360 0.00211 0.04643 53 1PX -0.00011 0.00430 -0.11245 0.07315 -0.04538 54 1PY 0.00021 0.00036 0.05959 -0.01738 0.10841 55 1PZ -0.00044 0.00764 0.19532 0.04863 0.05817 56 18 H 1S 0.11807 -0.49082 0.00042 0.00115 0.00142 57 19 H 1S 0.03626 0.15383 -0.00224 0.00076 0.00074 56 57 V V Eigenvalues -- 0.30077 0.33058 1 1 C 1S -0.00028 -0.00013 2 1PX 0.00022 0.00015 3 1PY 0.00018 0.00003 4 1PZ -0.00003 -0.00014 5 2 C 1S -0.00023 0.00045 6 1PX 0.00078 0.00027 7 1PY -0.00039 0.00014 8 1PZ -0.00042 0.00038 9 3 C 1S 0.00225 0.00027 10 1PX -0.00077 -0.00094 11 1PY -0.00018 0.00089 12 1PZ 0.00083 -0.00049 13 4 C 1S -0.00066 0.00185 14 1PX 0.00456 0.00137 15 1PY 0.00163 0.00239 16 1PZ 0.00207 0.00293 17 5 C 1S -0.00087 -0.00012 18 1PX -0.00008 0.00007 19 1PY 0.00011 -0.00006 20 1PZ -0.00040 -0.00040 21 6 C 1S 0.00018 -0.00005 22 1PX -0.00037 -0.00007 23 1PY 0.00017 -0.00006 24 1PZ 0.00004 0.00001 25 7 H 1S 0.00182 -0.00073 26 8 H 1S 0.00011 0.00000 27 9 H 1S -0.00008 -0.00041 28 10 C 1S -0.00349 0.00109 29 1PX 0.00416 -0.00050 30 1PY -0.01219 0.00051 31 1PZ 0.00841 -0.00036 32 11 C 1S 0.01546 0.00980 33 1PX -0.02275 -0.02296 34 1PY -0.01153 -0.00678 35 1PZ -0.01637 -0.01425 36 12 H 1S 0.00057 0.00013 37 13 H 1S 0.00006 0.00004 38 14 H 1S -0.00305 0.00080 39 15 O 1S 0.01466 0.07874 40 1PX -0.13140 -0.00933 41 1PY -0.02455 -0.18596 42 1PZ -0.05509 -0.06246 43 16 S 1S -0.02800 0.01642 44 1PX -0.00871 0.00182 45 1PY 0.00299 -0.20056 46 1PZ 0.01754 -0.08205 47 1D 0 0.16827 0.41612 48 1D+1 0.36300 -0.15377 49 1D-1 0.31677 0.67286 50 1D+2 0.38824 0.17669 51 1D-2 0.73686 -0.39590 52 17 O 1S 0.01959 -0.10477 53 1PX 0.10841 0.00917 54 1PY 0.00921 -0.22009 55 1PZ 0.09936 -0.10040 56 18 H 1S -0.00536 -0.00042 57 19 H 1S -0.00362 0.00434 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10781 2 1PX 0.05038 0.99813 3 1PY -0.04328 -0.04655 1.00478 4 1PZ -0.01982 -0.02979 0.00860 0.94700 5 2 C 1S 0.31356 -0.39916 -0.09656 0.29791 1.11254 6 1PX 0.38930 -0.11106 -0.02644 0.66762 -0.01618 7 1PY 0.12158 -0.02916 0.12808 0.24118 -0.05947 8 1PZ -0.29389 0.66934 0.24030 0.36624 0.02848 9 3 C 1S -0.00166 0.01300 -0.00682 -0.01116 0.27387 10 1PX -0.00020 0.02418 0.01179 0.01825 0.31052 11 1PY 0.00221 -0.01474 0.01086 0.01715 -0.32694 12 1PZ 0.00182 0.02181 0.00602 0.03740 -0.12693 13 4 C 1S -0.02493 0.00173 -0.01887 -0.00676 -0.01129 14 1PX -0.01409 -0.04343 -0.03600 -0.05190 -0.00088 15 1PY 0.01013 -0.02457 -0.01092 -0.01609 0.01468 16 1PZ 0.00791 -0.05944 -0.01267 -0.10272 -0.00737 17 5 C 1S 0.00207 0.00718 -0.00414 -0.00005 -0.02121 18 1PX 0.00031 0.01159 -0.01379 0.01148 0.00305 19 1PY 0.01051 0.01112 0.01822 -0.00472 0.01258 20 1PZ -0.00346 0.00813 0.01116 0.02465 -0.00621 21 6 C 1S 0.26809 0.05327 0.44435 -0.16793 0.00146 22 1PX -0.06915 0.15949 -0.05098 0.16120 0.00785 23 1PY -0.43903 -0.05166 -0.54220 0.30783 0.00350 24 1PZ 0.17923 0.16057 0.31079 0.17460 -0.00509 25 7 H 1S -0.00622 0.00115 -0.00269 -0.01642 0.04984 26 8 H 1S 0.57052 0.53973 -0.55649 -0.19534 -0.02022 27 9 H 1S -0.01527 0.00966 -0.00385 -0.00856 0.56867 28 10 C 1S 0.02310 -0.01520 -0.00027 0.03683 -0.02077 29 1PX 0.02698 -0.08819 -0.03521 -0.06377 -0.02548 30 1PY 0.00205 -0.01057 -0.00242 -0.00455 0.01975 31 1PZ -0.01066 -0.07679 -0.03696 -0.14190 0.00547 32 11 C 1S 0.00403 0.00331 0.00261 0.00790 0.02063 33 1PX 0.00494 -0.01863 -0.00630 -0.02778 0.02556 34 1PY -0.00642 -0.01148 -0.00927 -0.02018 -0.02042 35 1PZ -0.00064 -0.01411 -0.00674 -0.02243 0.00268 36 12 H 1S 0.04809 0.00606 0.06824 -0.02597 0.00805 37 13 H 1S -0.01786 0.00004 -0.01894 0.00537 0.03955 38 14 H 1S -0.00143 -0.00124 -0.00030 -0.00496 -0.00800 39 15 O 1S -0.00008 -0.00341 -0.00171 -0.00564 0.00159 40 1PX -0.00039 -0.03391 -0.01582 -0.05060 0.00195 41 1PY 0.00036 -0.00854 -0.00366 -0.01162 -0.00012 42 1PZ 0.00027 -0.01792 -0.00806 -0.02565 -0.00018 43 16 S 1S 0.00036 -0.02012 -0.00916 -0.02893 0.00138 44 1PX -0.00050 0.02322 0.01024 0.03401 0.00431 45 1PY 0.00005 0.00141 0.00087 0.00313 -0.00196 46 1PZ -0.00058 0.00351 0.00097 0.00233 0.00631 47 1D 0 -0.00030 0.00080 0.00021 0.00030 0.00193 48 1D+1 0.00009 0.00428 0.00208 0.00686 0.00017 49 1D-1 -0.00008 0.00179 0.00080 0.00242 0.00039 50 1D+2 0.00028 -0.01046 -0.00459 -0.01465 -0.00009 51 1D-2 -0.00022 -0.00313 -0.00159 -0.00502 0.00060 52 17 O 1S -0.00005 0.00232 0.00103 0.00322 0.00019 53 1PX 0.00052 -0.01739 -0.00760 -0.02493 -0.00224 54 1PY -0.00046 0.01007 0.00433 0.01327 0.00199 55 1PZ 0.00026 0.00205 0.00118 0.00395 -0.00271 56 18 H 1S 0.00476 -0.00671 0.00009 0.00158 -0.01866 57 19 H 1S -0.00223 0.00670 0.00026 0.01053 0.00332 6 7 8 9 10 6 1PX 1.01279 7 1PY 0.02280 1.06922 8 1PZ 0.03001 -0.01900 1.05161 9 3 C 1S -0.31640 0.34891 0.11990 1.08789 10 1PX -0.17342 0.38231 0.22952 0.01721 0.90102 11 1PY 0.38283 -0.26468 -0.08029 0.00535 -0.01266 12 1PZ 0.24902 -0.09455 0.21394 0.00901 -0.04062 13 4 C 1S 0.01365 -0.02479 -0.00344 0.28395 0.07794 14 1PX 0.01060 0.01411 0.00512 -0.05154 0.16900 15 1PY -0.01697 0.03015 0.01436 -0.43645 -0.06007 16 1PZ 0.01955 -0.01734 0.01703 0.18888 0.18035 17 5 C 1S -0.00035 -0.01449 0.00523 -0.00838 -0.00491 18 1PX -0.09881 -0.02925 -0.12095 0.01420 0.00150 19 1PY -0.03445 -0.01202 -0.06305 0.01134 -0.01041 20 1PZ -0.11505 -0.06126 -0.19001 -0.01193 -0.01008 21 6 C 1S -0.00443 -0.01172 0.00670 -0.02481 -0.01489 22 1PX 0.00034 -0.01030 -0.01694 0.00788 -0.03665 23 1PY 0.01530 0.01561 -0.02181 0.00913 -0.00357 24 1PZ -0.02662 -0.00445 -0.01051 -0.01626 -0.06596 25 7 H 1S -0.05567 0.03971 0.00646 -0.00591 0.02316 26 8 H 1S -0.01517 -0.00867 0.01082 0.05070 0.04808 27 9 H 1S -0.11402 -0.73446 0.28809 -0.01467 -0.01813 28 10 C 1S 0.01669 0.00122 -0.00835 0.31342 -0.43002 29 1PX 0.00690 -0.03114 -0.02883 0.43336 -0.20601 30 1PY -0.00200 -0.00059 -0.00248 0.13417 -0.13999 31 1PZ -0.03016 0.00580 -0.02931 -0.23723 0.55645 32 11 C 1S -0.02443 0.02403 0.00219 -0.01028 -0.00816 33 1PX -0.00360 0.04224 0.04429 -0.00897 0.03143 34 1PY 0.03590 -0.01373 0.01570 0.01606 0.03664 35 1PZ 0.01951 0.01383 0.03467 -0.01530 0.01979 36 12 H 1S -0.00049 0.00259 -0.00116 0.04054 0.00872 37 13 H 1S 0.04337 0.01347 -0.03148 0.00679 0.00512 38 14 H 1S 0.00901 -0.01188 -0.00224 0.05045 0.01242 39 15 O 1S 0.00396 0.00489 0.00946 -0.00300 0.00761 40 1PX 0.00178 0.00598 0.00729 -0.01726 0.08155 41 1PY 0.00307 0.00080 0.00392 0.00584 0.01232 42 1PZ -0.00202 -0.00008 -0.00340 -0.00585 0.04028 43 16 S 1S 0.00309 0.00462 0.00827 -0.00117 0.03970 44 1PX 0.01699 0.01220 0.03292 0.01993 -0.08483 45 1PY -0.00898 -0.00829 -0.01879 0.00160 -0.00249 46 1PZ 0.01756 0.01755 0.03982 0.00127 -0.01083 47 1D 0 0.00373 0.00394 0.00904 -0.00221 -0.00112 48 1D+1 0.00261 0.00053 0.00335 0.00441 -0.02129 49 1D-1 -0.00117 -0.00041 -0.00139 0.00074 -0.00362 50 1D+2 0.00192 0.00094 0.00262 0.00170 0.01456 51 1D-2 0.00178 0.00156 0.00361 -0.00142 0.00762 52 17 O 1S 0.00012 0.00050 0.00078 -0.00034 -0.00401 53 1PX -0.00922 -0.00459 -0.01585 -0.01341 0.05434 54 1PY 0.00527 0.00526 0.01201 -0.00200 -0.02120 55 1PZ -0.01037 -0.00816 -0.02058 -0.00222 0.00552 56 18 H 1S 0.01355 -0.01681 -0.00381 -0.00435 0.01191 57 19 H 1S -0.00328 0.00425 0.00025 -0.01446 -0.01623 11 12 13 14 15 11 1PY 0.92917 12 1PZ -0.00748 0.88410 13 4 C 1S 0.44853 -0.14764 1.08665 14 1PX -0.04297 0.16785 0.01494 1.01435 15 1PY -0.52271 0.28569 -0.00670 0.03022 0.99537 16 1PZ 0.33276 0.22306 0.01248 0.05985 0.03750 17 5 C 1S -0.00911 -0.00101 0.27683 0.36012 0.07178 18 1PX 0.01745 -0.00633 -0.37377 -0.29043 -0.05640 19 1PY 0.01424 0.00218 -0.09234 -0.07177 0.08626 20 1PZ -0.01862 -0.01212 0.29993 0.45610 0.12124 21 6 C 1S 0.00102 0.01063 -0.00231 -0.00209 -0.00012 22 1PX -0.01541 -0.06671 0.01569 -0.00125 0.00232 23 1PY -0.03155 -0.03128 -0.00714 -0.01753 0.00009 24 1PZ -0.02731 -0.08541 -0.01037 -0.02731 -0.02360 25 7 H 1S 0.02027 0.02748 -0.01473 -0.01133 0.00969 26 8 H 1S -0.05033 -0.02087 0.00596 0.00529 -0.00170 27 9 H 1S 0.00589 0.01300 0.04023 -0.00770 -0.05364 28 10 C 1S -0.12756 0.20828 -0.01391 0.00450 0.01731 29 1PX -0.09516 0.63009 -0.01466 -0.00982 0.01820 30 1PY 0.07974 0.12624 -0.02486 -0.01021 0.02603 31 1PZ 0.17087 0.38797 0.00873 -0.02300 -0.03318 32 11 C 1S -0.01504 -0.01124 0.31185 -0.35807 0.33848 33 1PX -0.01126 0.04889 0.35536 0.00135 0.49956 34 1PY 0.01945 0.02110 -0.35873 0.50330 -0.17669 35 1PZ -0.00551 0.03615 -0.06393 0.30246 0.05874 36 12 H 1S 0.05645 -0.01585 -0.01705 -0.02592 0.00240 37 13 H 1S -0.00077 -0.00499 0.05015 0.05559 0.01030 38 14 H 1S 0.06691 -0.01325 -0.01226 0.01787 -0.01146 39 15 O 1S -0.00034 0.00847 0.00070 0.04164 0.02895 40 1PX 0.02136 0.11438 -0.01235 0.03726 0.01771 41 1PY 0.00554 0.02818 0.00778 0.01231 0.01212 42 1PZ 0.01003 0.06214 -0.00098 0.01651 0.01042 43 16 S 1S 0.01342 0.06957 -0.00174 0.00857 0.00285 44 1PX -0.01508 -0.10737 -0.00358 0.05290 0.01452 45 1PY 0.00513 0.00059 0.00265 -0.06582 -0.03444 46 1PZ -0.00125 -0.01522 -0.00028 0.07275 0.04409 47 1D 0 -0.00080 -0.00546 -0.00058 0.01907 0.01139 48 1D+1 -0.00442 -0.02190 -0.00087 0.00562 0.00224 49 1D-1 -0.00034 -0.00530 0.00070 0.00137 0.00263 50 1D+2 0.00544 0.03108 -0.00029 0.01592 0.00693 51 1D-2 0.00258 0.00929 -0.00425 0.01811 0.00447 52 17 O 1S -0.00034 -0.00666 0.00096 -0.00398 -0.00019 53 1PX 0.01163 0.06938 0.00088 -0.02975 -0.01035 54 1PY -0.00702 -0.03865 0.00164 0.02533 0.01974 55 1PZ 0.00253 0.00541 0.00241 -0.04719 -0.02252 56 18 H 1S -0.01424 0.00821 0.05007 -0.01030 -0.06287 57 19 H 1S -0.02232 -0.01632 -0.01369 0.01402 -0.02420 16 17 18 19 20 16 1PZ 1.07773 17 5 C 1S -0.28941 1.10799 18 1PX 0.47709 0.00464 0.95976 19 1PY 0.13508 0.06381 0.00394 1.04474 20 1PZ -0.01694 -0.02612 -0.00441 -0.03087 0.95725 21 6 C 1S 0.00515 0.31326 0.32240 -0.37173 -0.10232 22 1PX -0.04078 -0.33667 0.03135 0.45281 0.43577 23 1PY -0.00137 0.36024 0.45090 -0.22369 0.03291 24 1PZ -0.02543 0.11941 0.43841 0.03579 0.57577 25 7 H 1S -0.03000 0.00421 -0.00283 -0.00114 0.00755 26 8 H 1S -0.00382 0.03977 0.03510 -0.04081 -0.01104 27 9 H 1S 0.02504 0.00888 -0.00160 -0.00329 0.00283 28 10 C 1S -0.01011 0.01974 -0.02826 -0.01009 0.01410 29 1PX -0.03923 0.03127 -0.01913 -0.00172 0.05964 30 1PY -0.01461 0.01091 -0.01114 -0.00186 0.01126 31 1PZ -0.03904 -0.00602 0.03516 0.01495 0.03718 32 11 C 1S 0.04725 -0.01887 0.00612 -0.01434 -0.00986 33 1PX 0.40591 -0.01711 0.02555 0.01462 0.01738 34 1PY 0.12062 -0.00359 0.00045 0.00131 0.02919 35 1PZ 0.42806 0.01743 0.00698 0.00400 0.02974 36 12 H 1S 0.01663 0.56954 0.08487 0.74126 -0.28743 37 13 H 1S -0.04594 -0.01827 -0.00558 0.01427 -0.00252 38 14 H 1S -0.01184 -0.01795 0.01809 0.00762 -0.00799 39 15 O 1S 0.06159 0.00078 0.00354 0.00202 0.00857 40 1PX 0.04883 0.00845 0.01977 0.01171 0.05316 41 1PY 0.02227 0.00191 0.00458 0.00339 0.01242 42 1PZ 0.02195 0.00403 0.00965 0.00626 0.02521 43 16 S 1S 0.01159 0.00375 0.00743 0.00472 0.02188 44 1PX 0.06995 0.00068 -0.01225 -0.00544 -0.01486 45 1PY -0.08574 0.00090 -0.00221 -0.00083 -0.00170 46 1PZ 0.10612 -0.00123 0.00085 -0.00040 -0.00106 47 1D 0 0.02583 0.00012 0.00114 0.00063 0.00224 48 1D+1 0.00774 0.00002 -0.00133 -0.00057 -0.00199 49 1D-1 0.00269 -0.00065 -0.00004 -0.00024 -0.00155 50 1D+2 0.02126 0.00190 0.00540 0.00338 0.01322 51 1D-2 0.01999 0.00104 0.00155 0.00105 0.00553 52 17 O 1S -0.00311 -0.00057 -0.00065 -0.00058 -0.00263 53 1PX -0.04029 0.00035 0.00739 0.00356 0.01159 54 1PY 0.04020 -0.00235 -0.00082 -0.00125 -0.00725 55 1PZ -0.06251 -0.00073 -0.00333 -0.00187 -0.00787 56 18 H 1S 0.02792 -0.00559 0.00784 0.00351 -0.00554 57 19 H 1S -0.00147 0.05036 -0.06179 -0.00947 0.02717 21 22 23 24 25 21 6 C 1S 1.10528 22 1PX 0.05723 1.06252 23 1PY 0.00660 0.02027 0.98863 24 1PZ -0.03999 -0.00712 0.00589 1.06096 25 7 H 1S -0.00200 0.00775 0.00530 0.00889 0.83054 26 8 H 1S -0.02006 0.00381 0.02407 -0.01057 0.01039 27 9 H 1S 0.04762 -0.01172 -0.06686 0.02747 0.00400 28 10 C 1S 0.00420 -0.00140 0.00073 0.00108 0.55436 29 1PX 0.00622 0.00844 0.00151 0.01457 -0.44678 30 1PY 0.00324 0.00122 0.00010 0.00483 0.55362 31 1PZ -0.00472 0.01764 0.00683 0.01987 0.37419 32 11 C 1S 0.02367 -0.01388 0.02836 0.02268 0.00299 33 1PX 0.02226 -0.08803 -0.00691 -0.09659 -0.01350 34 1PY -0.01660 -0.02854 -0.03882 -0.07480 -0.01785 35 1PZ -0.00690 -0.06599 -0.03780 -0.10721 -0.00261 36 12 H 1S -0.01824 0.01444 -0.01254 -0.00624 -0.00292 37 13 H 1S 0.57198 0.63116 0.13352 -0.46755 0.00073 38 14 H 1S 0.00395 -0.00406 0.00198 0.00267 0.00008 39 15 O 1S 0.00025 -0.01477 -0.00608 -0.02175 -0.00198 40 1PX -0.00115 -0.01279 -0.00724 -0.02169 -0.02200 41 1PY 0.00015 -0.00501 -0.00238 -0.00790 -0.00389 42 1PZ -0.00036 -0.00327 -0.00227 -0.00642 -0.01894 43 16 S 1S -0.00040 -0.00398 -0.00235 -0.00715 -0.00679 44 1PX -0.00019 -0.02471 -0.01128 -0.03717 0.02109 45 1PY -0.00008 0.02257 0.00959 0.03341 0.00922 46 1PZ 0.00041 -0.03225 -0.01292 -0.04675 0.04143 47 1D 0 0.00001 -0.00728 -0.00308 -0.01079 0.01237 48 1D+1 0.00010 -0.00247 -0.00116 -0.00354 0.00632 49 1D-1 0.00019 -0.00051 0.00000 -0.00042 0.00767 50 1D+2 -0.00016 -0.00479 -0.00258 -0.00783 -0.00900 51 1D-2 -0.00030 -0.00536 -0.00283 -0.00865 -0.00161 52 17 O 1S 0.00011 0.00049 0.00050 0.00110 0.00951 53 1PX -0.00016 0.01398 0.00633 0.02061 -0.01738 54 1PY 0.00052 -0.01218 -0.00430 -0.01671 0.02037 55 1PZ 0.00002 0.01955 0.00870 0.02931 0.00312 56 18 H 1S -0.00129 0.00090 -0.00178 -0.00064 0.01277 57 19 H 1S -0.00786 0.00975 -0.00803 -0.00386 0.04336 26 27 28 29 30 26 8 H 1S 0.85899 27 9 H 1S -0.01467 0.83962 28 10 C 1S -0.00760 -0.01038 1.12658 29 1PX -0.01160 -0.01173 -0.06377 1.09874 30 1PY -0.00068 -0.00695 -0.01705 -0.02672 1.16606 31 1PZ 0.00525 -0.00056 0.00582 0.05643 0.00712 32 11 C 1S 0.00554 -0.00662 -0.02407 0.01935 -0.01677 33 1PX 0.00678 -0.00860 0.03040 -0.12448 0.00291 34 1PY -0.00375 0.00580 0.02317 -0.07125 -0.00458 35 1PZ 0.00031 -0.00262 0.01089 -0.09916 -0.01640 36 12 H 1S -0.01431 0.01108 -0.00800 -0.01086 -0.00582 37 13 H 1S -0.01136 -0.01184 0.00514 0.00785 0.00139 38 14 H 1S -0.00078 0.00923 0.00872 -0.00641 0.00580 39 15 O 1S 0.00051 -0.00064 0.00597 -0.02563 -0.00621 40 1PX 0.00067 -0.00223 -0.02224 0.01564 -0.00406 41 1PY -0.00019 -0.00030 0.00851 -0.02763 0.00623 42 1PZ -0.00013 -0.00139 -0.02871 0.03199 -0.01286 43 16 S 1S 0.00022 -0.00073 0.00394 -0.04119 -0.00186 44 1PX 0.00076 0.00250 0.07546 -0.14194 0.01872 45 1PY -0.00072 0.00032 -0.02685 0.07278 0.01998 46 1PZ 0.00172 0.00010 0.07796 -0.17935 0.02079 47 1D 0 0.00043 0.00009 0.01648 -0.04097 0.00880 48 1D+1 -0.00015 0.00029 0.01728 -0.02876 0.00551 49 1D-1 0.00007 0.00012 -0.00258 0.00864 0.00978 50 1D+2 -0.00013 -0.00053 0.00116 -0.01115 0.00137 51 1D-2 0.00015 -0.00019 -0.00083 -0.00541 0.00073 52 17 O 1S 0.00011 0.00027 0.00393 -0.00521 0.00731 53 1PX -0.00020 -0.00043 -0.03897 0.07323 -0.01141 54 1PY 0.00074 0.00013 0.02184 -0.03555 0.00906 55 1PZ -0.00060 0.00057 -0.02862 0.06946 0.00709 56 18 H 1S -0.00415 0.01850 0.55191 -0.12306 -0.77431 57 19 H 1S 0.00037 -0.00232 0.00302 0.00271 0.01386 31 32 33 34 35 31 1PZ 1.14557 32 11 C 1S 0.01931 1.13753 33 1PX -0.15811 -0.01804 0.91702 34 1PY -0.11509 0.05718 -0.03152 1.02210 35 1PZ -0.17751 0.03138 -0.13250 -0.09407 0.99256 36 12 H 1S 0.00377 -0.01223 -0.00904 0.00929 -0.00390 37 13 H 1S -0.00071 -0.00674 -0.00667 0.00653 0.00338 38 14 H 1S -0.00008 0.55473 0.04667 0.69689 -0.41541 39 15 O 1S -0.03621 -0.00901 -0.04762 -0.03476 -0.05031 40 1PX 0.01858 0.05806 -0.21189 -0.14477 -0.19273 41 1PY -0.05105 0.03409 -0.12285 -0.05311 -0.09679 42 1PZ 0.01516 0.02288 -0.12900 -0.08113 -0.10570 43 16 S 1S -0.07814 0.01604 -0.07729 -0.04673 -0.06896 44 1PX -0.22009 -0.01222 0.05836 0.04242 0.05571 45 1PY 0.10348 0.03215 -0.02461 -0.00589 -0.00700 46 1PZ -0.21514 -0.02313 0.02172 0.00274 -0.01274 47 1D 0 -0.03995 -0.00422 -0.00501 -0.00504 -0.00723 48 1D+1 -0.04542 -0.00168 0.00734 0.00550 0.00780 49 1D-1 0.01748 -0.00381 0.00482 0.00152 -0.00677 50 1D+2 -0.03321 0.00105 -0.04388 -0.03168 -0.03800 51 1D-2 -0.00692 -0.00139 -0.00823 -0.00521 -0.00753 52 17 O 1S 0.00275 0.00057 0.00677 0.00365 0.00383 53 1PX 0.10111 0.00501 -0.03336 -0.02356 -0.03004 54 1PY -0.02036 -0.01345 0.02862 0.01314 0.01233 55 1PZ 0.10295 0.00864 0.01166 0.00989 0.01937 56 18 H 1S 0.20274 0.00985 -0.01024 -0.00673 -0.00123 57 19 H 1S 0.00012 0.55866 -0.51737 -0.04179 0.61766 36 37 38 39 40 36 12 H 1S 0.85913 37 13 H 1S -0.01430 0.84713 38 14 H 1S 0.01992 -0.00367 0.85440 39 15 O 1S -0.00073 0.00017 0.00023 1.88408 40 1PX -0.00029 0.00205 0.00401 0.01777 1.61154 41 1PY -0.00029 0.00046 0.00839 0.22459 -0.04473 42 1PZ -0.00067 0.00087 0.00631 -0.01772 -0.07357 43 16 S 1S -0.00031 0.00102 0.00515 0.04689 -0.00269 44 1PX 0.00045 0.00046 0.00736 0.09777 0.50582 45 1PY 0.00095 0.00005 0.01840 0.32699 -0.24165 46 1PZ -0.00131 -0.00029 0.00091 -0.03256 0.07134 47 1D 0 -0.00030 0.00001 -0.00347 -0.05693 0.05824 48 1D+1 0.00002 -0.00002 0.00049 0.00345 0.03188 49 1D-1 -0.00017 -0.00019 0.00400 0.02337 -0.05691 50 1D+2 -0.00019 0.00052 -0.00844 -0.11011 0.16580 51 1D-2 -0.00001 0.00033 -0.00016 0.02637 0.23028 52 17 O 1S 0.00000 -0.00018 0.00232 0.04500 -0.05133 53 1PX -0.00014 0.00008 -0.00330 -0.06308 -0.21191 54 1PY -0.00042 -0.00067 -0.00141 -0.02376 -0.05156 55 1PZ 0.00050 -0.00028 0.00348 0.09326 -0.14025 56 18 H 1S 0.00898 -0.00005 0.00377 0.00369 -0.00283 57 19 H 1S 0.00440 0.01064 -0.01054 -0.00770 -0.00516 41 42 43 44 45 41 1PY 1.42848 42 1PZ -0.04686 1.70420 43 16 S 1S -0.18567 -0.07168 1.88090 44 1PX -0.34662 0.05473 -0.17394 0.83291 45 1PY -0.59890 0.04990 -0.04954 -0.00024 0.77797 46 1PZ 0.15891 0.49233 0.19482 -0.04768 -0.03801 47 1D 0 0.17518 -0.00075 0.05592 -0.03801 -0.04182 48 1D+1 -0.02428 0.02505 -0.00916 -0.04377 0.00128 49 1D-1 -0.04444 0.33858 -0.10423 0.05706 -0.05652 50 1D+2 0.27371 -0.11036 0.14599 -0.06002 -0.05001 51 1D-2 -0.15160 -0.00080 -0.01141 0.01185 0.04562 52 17 O 1S -0.03678 0.08855 0.06747 0.07756 -0.25587 53 1PX 0.15349 -0.07457 0.03116 0.55419 0.14430 54 1PY 0.15321 0.23616 0.18553 0.23793 -0.08114 55 1PZ -0.09404 -0.02093 0.07777 0.23248 -0.53125 56 18 H 1S -0.01237 0.00188 0.00202 0.00194 -0.01234 57 19 H 1S 0.01667 0.01262 0.00813 -0.01091 0.03318 46 47 48 49 50 46 1PZ 0.85171 47 1D 0 -0.01572 0.06853 48 1D+1 0.03450 -0.00133 0.01797 49 1D-1 -0.08578 -0.01257 0.00267 0.13972 50 1D+2 0.10817 0.08692 -0.00764 -0.09615 0.17647 51 1D-2 0.00168 -0.00846 0.02656 -0.00219 -0.01313 52 17 O 1S -0.24646 -0.00731 -0.01462 0.09618 -0.07675 53 1PX 0.18915 0.00690 -0.14605 -0.13023 0.15454 54 1PY -0.65720 0.16092 -0.05108 0.23714 0.00643 55 1PZ -0.01494 -0.22189 -0.02560 0.14901 -0.31733 56 18 H 1S 0.00712 -0.00193 -0.00058 -0.00474 -0.00590 57 19 H 1S -0.03122 -0.00578 -0.00057 -0.00720 -0.00386 51 52 53 54 55 51 1D-2 0.07544 52 17 O 1S -0.01697 1.87405 53 1PX -0.23227 0.03983 1.63717 54 1PY -0.07239 -0.20282 0.00514 1.48141 55 1PZ -0.06561 -0.16309 -0.02085 -0.12326 1.61197 56 18 H 1S -0.00095 -0.00074 0.00133 0.00260 -0.00417 57 19 H 1S -0.00495 0.00049 0.00730 -0.01538 0.01512 56 57 56 18 H 1S 0.82846 57 19 H 1S 0.00052 0.85376 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10781 2 1PX 0.00000 0.99813 3 1PY 0.00000 0.00000 1.00478 4 1PZ 0.00000 0.00000 0.00000 0.94700 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11254 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01279 7 1PY 0.00000 1.06922 8 1PZ 0.00000 0.00000 1.05161 9 3 C 1S 0.00000 0.00000 0.00000 1.08789 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90102 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92917 12 1PZ 0.00000 0.88410 13 4 C 1S 0.00000 0.00000 1.08665 14 1PX 0.00000 0.00000 0.00000 1.01435 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99537 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07773 17 5 C 1S 0.00000 1.10799 18 1PX 0.00000 0.00000 0.95976 19 1PY 0.00000 0.00000 0.00000 1.04474 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95725 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10528 22 1PX 0.00000 1.06252 23 1PY 0.00000 0.00000 0.98863 24 1PZ 0.00000 0.00000 0.00000 1.06096 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83054 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85899 27 9 H 1S 0.00000 0.83962 28 10 C 1S 0.00000 0.00000 1.12658 29 1PX 0.00000 0.00000 0.00000 1.09874 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16606 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.14557 32 11 C 1S 0.00000 1.13753 33 1PX 0.00000 0.00000 0.91702 34 1PY 0.00000 0.00000 0.00000 1.02210 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99256 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85913 37 13 H 1S 0.00000 0.84713 38 14 H 1S 0.00000 0.00000 0.85440 39 15 O 1S 0.00000 0.00000 0.00000 1.88408 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61154 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42848 42 1PZ 0.00000 1.70420 43 16 S 1S 0.00000 0.00000 1.88090 44 1PX 0.00000 0.00000 0.00000 0.83291 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77797 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85171 47 1D 0 0.00000 0.06853 48 1D+1 0.00000 0.00000 0.01797 49 1D-1 0.00000 0.00000 0.00000 0.13972 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.17647 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07544 52 17 O 1S 0.00000 1.87405 53 1PX 0.00000 0.00000 1.63717 54 1PY 0.00000 0.00000 0.00000 1.48141 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.61197 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82846 57 19 H 1S 0.00000 0.85376 Gross orbital populations: 1 1 1 C 1S 1.10781 2 1PX 0.99813 3 1PY 1.00478 4 1PZ 0.94700 5 2 C 1S 1.11254 6 1PX 1.01279 7 1PY 1.06922 8 1PZ 1.05161 9 3 C 1S 1.08789 10 1PX 0.90102 11 1PY 0.92917 12 1PZ 0.88410 13 4 C 1S 1.08665 14 1PX 1.01435 15 1PY 0.99537 16 1PZ 1.07773 17 5 C 1S 1.10799 18 1PX 0.95976 19 1PY 1.04474 20 1PZ 0.95725 21 6 C 1S 1.10528 22 1PX 1.06252 23 1PY 0.98863 24 1PZ 1.06096 25 7 H 1S 0.83054 26 8 H 1S 0.85899 27 9 H 1S 0.83962 28 10 C 1S 1.12658 29 1PX 1.09874 30 1PY 1.16606 31 1PZ 1.14557 32 11 C 1S 1.13753 33 1PX 0.91702 34 1PY 1.02210 35 1PZ 0.99256 36 12 H 1S 0.85913 37 13 H 1S 0.84713 38 14 H 1S 0.85440 39 15 O 1S 1.88408 40 1PX 1.61154 41 1PY 1.42848 42 1PZ 1.70420 43 16 S 1S 1.88090 44 1PX 0.83291 45 1PY 0.77797 46 1PZ 0.85171 47 1D 0 0.06853 48 1D+1 0.01797 49 1D-1 0.13972 50 1D+2 0.17647 51 1D-2 0.07544 52 17 O 1S 1.87405 53 1PX 1.63717 54 1PY 1.48141 55 1PZ 1.61197 56 18 H 1S 0.82846 57 19 H 1S 0.85376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057716 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802186 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.174096 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069745 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.217391 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.830543 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858990 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839618 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536954 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.069203 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859135 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.847132 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.628302 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.821615 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604590 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828462 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853761 Mulliken charges: 1 1 C -0.057716 2 C -0.246158 3 C 0.197814 4 C -0.174096 5 C -0.069745 6 C -0.217391 7 H 0.169457 8 H 0.141010 9 H 0.160382 10 C -0.536954 11 C -0.069203 12 H 0.140865 13 H 0.152868 14 H 0.145596 15 O -0.628302 16 S 1.178385 17 O -0.604590 18 H 0.171538 19 H 0.146239 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083294 2 C -0.085776 3 C 0.197814 4 C -0.174096 5 C 0.071120 6 C -0.064523 10 C -0.195959 11 C 0.222632 15 O -0.628302 16 S 1.178385 17 O -0.604590 APT charges: 1 1 C -0.057716 2 C -0.246158 3 C 0.197814 4 C -0.174096 5 C -0.069745 6 C -0.217391 7 H 0.169457 8 H 0.141010 9 H 0.160382 10 C -0.536954 11 C -0.069203 12 H 0.140865 13 H 0.152868 14 H 0.145596 15 O -0.628302 16 S 1.178385 17 O -0.604590 18 H 0.171538 19 H 0.146239 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083294 2 C -0.085776 3 C 0.197814 4 C -0.174096 5 C 0.071120 6 C -0.064523 10 C -0.195959 11 C 0.222632 15 O -0.628302 16 S 1.178385 17 O -0.604590 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0791 Y= 1.5131 Z= 2.2193 Tot= 2.6872 N-N= 3.411556037203D+02 E-N=-6.108961216962D+02 KE=-3.440137800030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169695 -0.905871 2 O -1.097718 -1.019335 3 O -1.084709 -0.959454 4 O -1.012955 -1.014940 5 O -0.986365 -1.004300 6 O -0.900151 -0.909842 7 O -0.843948 -0.861816 8 O -0.771117 -0.775979 9 O -0.750685 -0.651829 10 O -0.713297 -0.692529 11 O -0.630796 -0.622423 12 O -0.608606 -0.580316 13 O -0.588540 -0.604694 14 O -0.568862 -0.457308 15 O -0.546412 -0.405493 16 O -0.535988 -0.427969 17 O -0.524227 -0.526214 18 O -0.517255 -0.451972 19 O -0.509574 -0.516716 20 O -0.494080 -0.485352 21 O -0.477967 -0.437922 22 O -0.453441 -0.425928 23 O -0.444734 -0.354474 24 O -0.431644 -0.393223 25 O -0.427634 -0.330440 26 O -0.396442 -0.382881 27 O -0.374261 -0.369431 28 O -0.343344 -0.289856 29 O -0.307275 -0.342182 30 V -0.029627 -0.297779 31 V -0.014791 -0.157879 32 V 0.018889 -0.125101 33 V 0.033500 -0.274961 34 V 0.046013 -0.213539 35 V 0.094921 -0.186299 36 V 0.102920 -0.085813 37 V 0.144731 -0.215817 38 V 0.146487 -0.210430 39 V 0.163414 -0.227395 40 V 0.172924 -0.198411 41 V 0.184670 -0.225497 42 V 0.189282 -0.201663 43 V 0.195971 -0.213769 44 V 0.208467 -0.227795 45 V 0.210390 -0.231261 46 V 0.212243 -0.258869 47 V 0.216351 -0.240452 48 V 0.217551 -0.242857 49 V 0.225952 -0.220645 50 V 0.228401 -0.214502 51 V 0.229818 -0.234037 52 V 0.237302 -0.245871 53 V 0.279105 -0.062267 54 V 0.288919 -0.120858 55 V 0.294318 -0.097970 56 V 0.300767 -0.102181 57 V 0.330580 -0.039017 Total kinetic energy from orbitals=-3.440137800030D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.348 -4.349 122.296 -18.162 2.239 54.684 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 0.000006583 -0.000026371 0.000003721 2 6 0.000010546 0.000002349 -0.000012834 3 6 -0.000008685 0.000030401 -0.000000838 4 6 -0.000033784 -0.000040814 0.000017719 5 6 0.000014627 -0.000010545 -0.000002312 6 6 0.000018052 0.000021116 -0.000012724 7 1 -0.000000809 -0.000002364 0.000009504 8 1 -0.000001711 0.000001421 0.000001548 9 1 -0.000002044 -0.000009775 0.000005695 10 6 -0.003769387 0.001119200 -0.004915488 11 6 -0.000170963 -0.000065398 -0.000109740 12 1 0.000005499 0.000015838 -0.000001780 13 1 -0.000006265 -0.000001097 -0.000003860 14 1 -0.000001398 0.000002221 -0.000005090 15 8 0.000185942 0.000094222 0.000100174 16 16 0.003760988 -0.001129314 0.004932657 17 8 0.000007832 0.000002294 -0.000014791 18 1 -0.000007004 -0.000005154 0.000006691 19 1 -0.000008021 0.000001769 0.000001747 ------------------------------------------------------------------- Cartesian Forces: Max 0.004932657 RMS 0.001180848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014027857 RMS 0.003098625 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 --- -0.08220 0.00692 0.00839 0.00904 0.01112 Eigenvalues --- 0.01637 0.01687 0.01982 0.02254 0.02309 Eigenvalues --- 0.02436 0.02679 0.02894 0.03039 0.03304 Eigenvalues --- 0.03736 0.06357 0.07544 0.07833 0.08544 Eigenvalues --- 0.09402 0.10292 0.10788 0.10944 0.11160 Eigenvalues --- 0.11250 0.13722 0.14837 0.14973 0.16488 Eigenvalues --- 0.18969 0.19977 0.24258 0.26267 0.26356 Eigenvalues --- 0.26803 0.27157 0.27487 0.27937 0.28066 Eigenvalues --- 0.29372 0.40474 0.41291 0.42857 0.45859 Eigenvalues --- 0.48686 0.56542 0.63817 0.66568 0.70432 Eigenvalues --- 0.79514 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.64568 -0.28979 0.27954 0.23422 -0.22000 R18 R7 R19 A29 R9 1 0.20800 0.16434 -0.16324 -0.13819 0.13814 RFO step: Lambda0=1.835115813D-03 Lambda=-3.02775259D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04609452 RMS(Int)= 0.00156688 Iteration 2 RMS(Cart)= 0.00341322 RMS(Int)= 0.00033904 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00033900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56019 0.00038 0.00000 -0.00169 -0.00169 2.55850 R2 2.73419 0.00069 0.00000 0.00362 0.00362 2.73781 R3 2.05977 0.00000 0.00000 0.00025 0.00025 2.06002 R4 2.75981 -0.00025 0.00000 0.00060 0.00061 2.76042 R5 2.05824 0.00001 0.00000 0.00086 0.00086 2.05910 R6 2.75160 -0.00291 0.00000 0.00842 0.00842 2.76002 R7 2.59588 0.00041 0.00000 0.00124 0.00124 2.59712 R8 2.75094 -0.00034 0.00000 0.00842 0.00842 2.75936 R9 2.60148 -0.00264 0.00000 -0.01734 -0.01734 2.58414 R10 2.56099 0.00031 0.00000 -0.00351 -0.00351 2.55748 R11 2.06027 0.00002 0.00000 0.00026 0.00026 2.06053 R12 2.05493 0.00000 0.00000 0.00083 0.00083 2.05576 R13 2.04255 0.00000 0.00000 0.00554 0.00554 2.04809 R14 2.04189 0.00001 0.00000 0.00392 0.00392 2.04581 R15 2.04894 0.00000 0.00000 -0.00256 -0.00256 2.04638 R16 3.76055 -0.00412 0.00000 0.21278 0.21275 3.97330 R17 2.05196 -0.00016 0.00000 -0.00350 -0.00323 2.04873 R18 2.75228 0.00053 0.00000 -0.01026 -0.01026 2.74202 R19 4.05201 -0.00077 0.00000 0.02906 0.02896 4.08097 R20 2.68937 0.00001 0.00000 0.00544 0.00544 2.69481 A1 2.10844 0.00006 0.00000 0.00006 0.00005 2.10849 A2 2.12027 -0.00003 0.00000 0.00089 0.00089 2.12116 A3 2.05447 -0.00003 0.00000 -0.00094 -0.00094 2.05352 A4 2.12161 -0.00083 0.00000 0.00097 0.00097 2.12258 A5 2.11837 0.00042 0.00000 -0.00021 -0.00021 2.11817 A6 2.04320 0.00041 0.00000 -0.00076 -0.00076 2.04244 A7 2.05104 0.00060 0.00000 0.00105 0.00105 2.05209 A8 2.10205 0.00290 0.00000 -0.00056 -0.00056 2.10149 A9 2.12362 -0.00373 0.00000 -0.00107 -0.00107 2.12255 A10 2.06481 0.00117 0.00000 -0.00453 -0.00453 2.06028 A11 2.10708 -0.00710 0.00000 0.00628 0.00627 2.11336 A12 2.10345 0.00572 0.00000 -0.00112 -0.00112 2.10233 A13 2.12281 -0.00105 0.00000 0.00122 0.00122 2.12404 A14 2.04401 0.00052 0.00000 -0.00300 -0.00301 2.04101 A15 2.11628 0.00052 0.00000 0.00180 0.00180 2.11808 A16 2.09698 0.00000 0.00000 0.00135 0.00135 2.09833 A17 2.05933 0.00000 0.00000 -0.00194 -0.00194 2.05739 A18 2.12685 0.00000 0.00000 0.00059 0.00059 2.12744 A19 2.15075 0.00000 0.00000 -0.00698 -0.00726 2.14349 A20 2.12169 0.00001 0.00000 -0.00322 -0.00350 2.11818 A21 1.96604 -0.00001 0.00000 -0.00202 -0.00232 1.96372 A22 2.12667 0.00100 0.00000 0.00671 0.00593 2.13260 A23 1.73698 -0.01403 0.00000 -0.03754 -0.03732 1.69965 A24 2.15327 0.00158 0.00000 0.01486 0.01308 2.16635 A25 1.70421 0.01043 0.00000 0.03806 0.03823 1.74244 A26 1.98374 -0.00190 0.00000 -0.00433 -0.00565 1.97808 A27 2.14660 -0.01026 0.00000 -0.02480 -0.02570 2.12090 A28 2.00171 -0.00747 0.00000 -0.01127 -0.01005 1.99165 A29 2.28903 -0.00004 0.00000 -0.01141 -0.01141 2.27762 D1 -0.01538 -0.00067 0.00000 0.00050 0.00050 -0.01488 D2 3.13005 -0.00132 0.00000 -0.00164 -0.00164 3.12841 D3 3.13157 0.00014 0.00000 0.00078 0.00078 3.13234 D4 -0.00619 -0.00051 0.00000 -0.00136 -0.00136 -0.00755 D5 0.00306 0.00053 0.00000 -0.00019 -0.00019 0.00287 D6 -3.13191 0.00065 0.00000 0.00049 0.00049 -3.13142 D7 3.13949 -0.00025 0.00000 -0.00045 -0.00045 3.13904 D8 0.00453 -0.00013 0.00000 0.00023 0.00023 0.00476 D9 -0.00125 -0.00040 0.00000 0.00134 0.00135 0.00010 D10 3.02036 -0.00274 0.00000 -0.00405 -0.00405 3.01631 D11 3.13666 0.00022 0.00000 0.00340 0.00340 3.14007 D12 -0.12491 -0.00212 0.00000 -0.00199 -0.00199 -0.12690 D13 0.02878 0.00160 0.00000 -0.00353 -0.00352 0.02525 D14 3.03684 0.00033 0.00000 0.00173 0.00174 3.03858 D15 -2.99126 0.00348 0.00000 0.00190 0.00190 -2.98936 D16 0.01681 0.00221 0.00000 0.00716 0.00716 0.02397 D17 2.81639 0.00105 0.00000 -0.01743 -0.01739 2.79901 D18 0.01504 0.00106 0.00000 0.02810 0.02806 0.04310 D19 -0.45026 -0.00106 0.00000 -0.02290 -0.02285 -0.47311 D20 3.03158 -0.00106 0.00000 0.02263 0.02259 3.05417 D21 -0.04201 -0.00177 0.00000 0.00399 0.00398 -0.03803 D22 3.11276 -0.00115 0.00000 0.00239 0.00239 3.11514 D23 -3.05037 0.00051 0.00000 -0.00185 -0.00184 -3.05220 D24 0.10440 0.00113 0.00000 -0.00344 -0.00343 0.10097 D25 -2.90995 0.00527 0.00000 0.01993 0.02000 -2.88995 D26 -1.07305 0.00873 0.00000 0.04301 0.04297 -1.03007 D27 0.45610 0.00162 0.00000 -0.07738 -0.07744 0.37866 D28 0.09516 0.00359 0.00000 0.02506 0.02514 0.12031 D29 1.93206 0.00705 0.00000 0.04814 0.04812 1.98018 D30 -2.82198 -0.00005 0.00000 -0.07225 -0.07229 -2.89427 D31 0.02619 0.00069 0.00000 -0.00203 -0.00204 0.02415 D32 -3.12229 0.00057 0.00000 -0.00275 -0.00276 -3.12505 D33 -3.12912 0.00005 0.00000 -0.00041 -0.00041 -3.12953 D34 0.00558 -0.00008 0.00000 -0.00113 -0.00113 0.00445 D35 0.69800 -0.00018 0.00000 -0.00379 -0.00283 0.69517 D36 2.86604 0.00006 0.00000 0.00407 0.00356 2.86960 D37 -1.75803 -0.00092 0.00000 -0.02244 -0.02296 -1.78099 D38 -2.33867 0.00092 0.00000 -0.00738 -0.00686 -2.34553 Item Value Threshold Converged? Maximum Force 0.014028 0.000450 NO RMS Force 0.003099 0.000300 NO Maximum Displacement 0.159843 0.001800 NO RMS Displacement 0.047209 0.001200 NO Predicted change in Energy=-6.495075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.546971 -1.096364 -0.287239 2 6 0 1.478899 -1.383481 0.493679 3 6 0 0.511511 -0.357658 0.875306 4 6 0 0.735213 0.999157 0.383179 5 6 0 1.888360 1.234579 -0.481105 6 6 0 2.758931 0.245617 -0.790376 7 1 0 -1.223903 0.013307 2.111626 8 1 0 3.272736 -1.861148 -0.564230 9 1 0 1.304124 -2.392145 0.866966 10 6 0 -0.639241 -0.700986 1.543660 11 6 0 -0.185253 1.987930 0.595394 12 1 0 2.023894 2.248461 -0.858745 13 1 0 3.627392 0.420973 -1.421618 14 1 0 -0.157935 2.926827 0.056516 15 8 0 -1.804203 1.063060 -0.376440 16 16 0 -2.050773 -0.361360 -0.251251 17 8 0 -1.777239 -1.431381 -1.153360 18 1 0 -0.836876 -1.724379 1.836278 19 1 0 -0.931952 1.965281 1.381072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353901 0.000000 3 C 2.457701 1.460750 0.000000 4 C 2.850112 2.498448 1.460541 0.000000 5 C 2.429949 2.823491 2.504153 1.460191 0.000000 6 C 1.448789 2.437466 2.861701 2.457740 1.353362 7 H 4.604934 3.445854 2.162815 2.792413 4.230833 8 H 1.090116 2.136630 3.457905 3.939283 3.392187 9 H 2.134457 1.089629 2.183447 3.472555 3.913024 10 C 3.696006 2.460645 1.374337 2.475142 3.772911 11 C 4.213901 3.761138 2.462847 1.367467 2.454844 12 H 3.433378 3.913703 3.476505 2.182621 1.090384 13 H 2.180927 3.397123 3.948524 3.457787 2.137931 14 H 4.860119 4.631317 3.450568 2.149496 2.709255 15 O 4.858373 4.185861 2.991294 2.651366 3.698027 16 S 4.656262 3.749431 2.799008 3.164684 4.256363 17 O 4.422803 3.649310 3.241410 3.818492 4.582127 18 H 4.044026 2.698444 2.146985 3.464190 4.642479 19 H 4.925428 4.220648 2.781264 2.169937 3.457715 6 7 8 9 10 6 C 0.000000 7 H 4.933412 0.000000 8 H 2.180274 5.558197 0.000000 9 H 3.438173 3.704902 2.491127 0.000000 10 C 4.229817 1.083803 4.592683 2.663569 0.000000 11 C 3.691102 2.697572 5.302624 4.634334 2.887141 12 H 2.134557 4.936316 4.305255 5.003136 4.643606 13 H 1.087861 6.015403 2.463528 4.306835 5.315621 14 H 4.051447 3.721340 5.922798 5.575474 3.950226 15 O 4.654219 2.762101 5.861874 4.811050 2.855833 16 S 4.877738 2.531260 5.539591 4.077969 2.308566 17 O 4.849837 3.612954 5.102354 3.807831 3.017024 18 H 4.869294 1.801432 4.761308 2.443227 1.082598 19 H 4.614656 2.104554 6.008756 4.924581 2.687209 11 12 13 14 15 11 C 0.000000 12 H 2.657580 0.000000 13 H 4.589113 2.495544 0.000000 14 H 1.082896 2.461354 4.774190 0.000000 15 O 2.102581 4.036351 5.568384 2.524139 0.000000 16 S 3.117071 4.876794 5.850074 3.806538 1.451013 17 O 4.157433 5.298740 5.719546 4.804157 2.612770 18 H 3.968078 5.588436 5.928416 5.026155 3.688042 19 H 1.084141 3.719409 5.570240 1.810559 2.159554 16 17 18 19 16 S 0.000000 17 O 1.426032 0.000000 18 H 2.772931 3.147708 0.000000 19 H 3.054422 4.321477 3.718849 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 2.509577 -1.175408 -0.224476 2 6 0 1.419389 -1.401679 0.545809 3 6 0 0.482879 -0.331778 0.880549 4 6 0 0.762552 1.001166 0.353079 5 6 0 1.937277 1.170346 -0.497543 6 6 0 2.777169 0.142801 -0.762722 7 1 0 -1.258244 0.136200 2.075225 8 1 0 3.212195 -1.972988 -0.466437 9 1 0 1.202891 -2.392079 0.945219 10 6 0 -0.690080 -0.614656 1.538537 11 6 0 -0.125621 2.027382 0.520397 12 1 0 2.114820 2.167200 -0.902136 13 1 0 3.661492 0.268856 -1.383630 14 1 0 -0.056237 2.948323 -0.045037 15 8 0 -1.760263 1.131207 -0.452055 16 16 0 -2.059191 -0.279373 -0.289740 17 8 0 -1.809075 -1.384635 -1.155422 18 1 0 -0.928627 -1.621367 1.857356 19 1 0 -0.885381 2.054205 1.293319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591157 0.8144929 0.6907186 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 341.2965059925 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 0.019838 0.004703 0.012226 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.537723421837E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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 0.000194947 0.000278451 -0.000217580 2 6 -0.000325151 0.000175710 0.000281142 3 6 0.001509376 0.000443025 -0.000340989 4 6 0.001266747 -0.001494210 -0.000336378 5 6 -0.000345333 0.000149566 0.000398675 6 6 0.000147006 -0.000402269 0.000013115 7 1 0.000290150 0.000108943 0.000586357 8 1 -0.000004762 -0.000004955 0.000001741 9 1 -0.000002585 -0.000007340 -0.000017108 10 6 -0.001072956 -0.000177635 -0.000053767 11 6 -0.001763405 0.000273517 -0.000612143 12 1 0.000003801 -0.000005044 -0.000000568 13 1 -0.000017882 -0.000001384 -0.000006993 14 1 0.000292331 0.000477034 0.000194904 15 8 0.000264683 0.001614170 -0.000168976 16 16 -0.000842219 -0.001007173 -0.000283822 17 8 0.000064892 -0.000208704 -0.000272763 18 1 0.000290111 -0.000201324 0.000487738 19 1 0.000050248 -0.000010379 0.000347417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763405 RMS 0.000562839 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 0.002674460 RMS 0.000617634 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 --- -0.08745 0.00691 0.00838 0.00902 0.01112 Eigenvalues --- 0.01665 0.01677 0.01969 0.02273 0.02309 Eigenvalues --- 0.02627 0.02677 0.02871 0.03041 0.03269 Eigenvalues --- 0.03729 0.06346 0.07628 0.07838 0.08520 Eigenvalues --- 0.09406 0.10292 0.10788 0.10944 0.11160 Eigenvalues --- 0.11250 0.13721 0.14838 0.14982 0.16488 Eigenvalues --- 0.19039 0.20343 0.24275 0.26267 0.26353 Eigenvalues --- 0.26804 0.27149 0.27489 0.27942 0.28066 Eigenvalues --- 0.29368 0.40486 0.41331 0.42887 0.45857 Eigenvalues --- 0.48828 0.56791 0.63817 0.66569 0.70447 Eigenvalues --- 0.79964 Eigenvectors required to have negative eigenvalues: R16 D27 D19 D30 D17 1 -0.65993 0.28451 -0.27406 0.23542 -0.20442 R18 R19 R7 R9 R6 1 0.20366 -0.16328 0.16146 0.13435 -0.13231 RFO step: Lambda0=5.298980307D-06 Lambda=-8.93185425D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00813861 RMS(Int)= 0.00003007 Iteration 2 RMS(Cart)= 0.00003940 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55850 0.00014 0.00000 0.00044 0.00044 2.55894 R2 2.73781 -0.00037 0.00000 -0.00055 -0.00055 2.73726 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76042 -0.00024 0.00000 -0.00061 -0.00061 2.75980 R5 2.05910 0.00000 0.00000 -0.00010 -0.00010 2.05900 R6 2.76002 -0.00009 0.00000 -0.00115 -0.00115 2.75888 R7 2.59712 0.00098 0.00000 0.00042 0.00042 2.59754 R8 2.75936 -0.00027 0.00000 -0.00152 -0.00152 2.75784 R9 2.58414 0.00200 0.00000 0.00282 0.00282 2.58695 R10 2.55748 0.00019 0.00000 0.00067 0.00067 2.55815 R11 2.06053 0.00000 0.00000 -0.00005 -0.00005 2.06048 R12 2.05576 -0.00001 0.00000 -0.00012 -0.00012 2.05564 R13 2.04809 0.00022 0.00000 -0.00015 -0.00015 2.04794 R14 2.04581 0.00027 0.00000 0.00025 0.00025 2.04607 R15 2.04638 0.00032 0.00000 0.00074 0.00074 2.04712 R16 3.97330 0.00044 0.00000 -0.01106 -0.01107 3.96223 R17 2.04873 0.00023 0.00000 0.00110 0.00110 2.04983 R18 2.74202 0.00128 0.00000 0.00267 0.00267 2.74469 R19 4.08097 0.00010 0.00000 0.00027 0.00028 4.08124 R20 2.69481 0.00034 0.00000 -0.00023 -0.00023 2.69458 A1 2.10849 -0.00007 0.00000 0.00017 0.00016 2.10865 A2 2.12116 0.00003 0.00000 -0.00029 -0.00029 2.12087 A3 2.05352 0.00004 0.00000 0.00013 0.00013 2.05365 A4 2.12258 0.00009 0.00000 -0.00041 -0.00041 2.12217 A5 2.11817 -0.00006 0.00000 -0.00002 -0.00002 2.11815 A6 2.04244 -0.00004 0.00000 0.00043 0.00043 2.04287 A7 2.05209 0.00001 0.00000 0.00000 0.00000 2.05209 A8 2.10149 -0.00032 0.00000 0.00116 0.00116 2.10265 A9 2.12255 0.00035 0.00000 -0.00098 -0.00098 2.12157 A10 2.06028 -0.00009 0.00000 0.00096 0.00095 2.06123 A11 2.11336 0.00095 0.00000 -0.00144 -0.00145 2.11191 A12 2.10233 -0.00082 0.00000 0.00106 0.00105 2.10338 A13 2.12404 0.00015 0.00000 -0.00050 -0.00050 2.12354 A14 2.04101 -0.00007 0.00000 0.00062 0.00062 2.04163 A15 2.11808 -0.00008 0.00000 -0.00012 -0.00012 2.11797 A16 2.09833 -0.00008 0.00000 -0.00013 -0.00013 2.09820 A17 2.05739 0.00004 0.00000 0.00030 0.00030 2.05769 A18 2.12744 0.00003 0.00000 -0.00017 -0.00017 2.12728 A19 2.14349 -0.00020 0.00000 -0.00071 -0.00072 2.14277 A20 2.11818 -0.00017 0.00000 -0.00079 -0.00080 2.11738 A21 1.96372 0.00006 0.00000 -0.00084 -0.00085 1.96287 A22 2.13260 -0.00010 0.00000 0.00103 0.00099 2.13359 A23 1.69965 0.00267 0.00000 0.00644 0.00645 1.70610 A24 2.16635 -0.00040 0.00000 -0.00309 -0.00313 2.16322 A25 1.74244 -0.00172 0.00000 0.00147 0.00146 1.74390 A26 1.97808 0.00037 0.00000 0.00043 0.00040 1.97848 A27 2.12090 0.00154 0.00000 -0.00288 -0.00289 2.11801 A28 1.99165 0.00099 0.00000 -0.00604 -0.00604 1.98562 A29 2.27762 -0.00018 0.00000 -0.00126 -0.00126 2.27636 D1 -0.01488 0.00014 0.00000 0.00016 0.00016 -0.01472 D2 3.12841 0.00025 0.00000 -0.00011 -0.00011 3.12829 D3 3.13234 -0.00002 0.00000 -0.00006 -0.00006 3.13229 D4 -0.00755 0.00009 0.00000 -0.00033 -0.00033 -0.00788 D5 0.00287 -0.00011 0.00000 -0.00093 -0.00093 0.00194 D6 -3.13142 -0.00013 0.00000 -0.00083 -0.00083 -3.13225 D7 3.13904 0.00004 0.00000 -0.00072 -0.00072 3.13832 D8 0.00476 0.00003 0.00000 -0.00062 -0.00062 0.00413 D9 0.00010 0.00009 0.00000 0.00210 0.00210 0.00220 D10 3.01631 0.00052 0.00000 0.00363 0.00363 3.01995 D11 3.14007 -0.00002 0.00000 0.00236 0.00236 -3.14076 D12 -0.12690 0.00041 0.00000 0.00389 0.00389 -0.12301 D13 0.02525 -0.00033 0.00000 -0.00351 -0.00351 0.02174 D14 3.03858 0.00000 0.00000 0.00161 0.00161 3.04019 D15 -2.98936 -0.00072 0.00000 -0.00523 -0.00523 -2.99458 D16 0.02397 -0.00039 0.00000 -0.00010 -0.00010 0.02387 D17 2.79901 -0.00075 0.00000 -0.00242 -0.00242 2.79658 D18 0.04310 0.00026 0.00000 0.00529 0.00529 0.04839 D19 -0.47311 -0.00032 0.00000 -0.00075 -0.00075 -0.47386 D20 3.05417 0.00068 0.00000 0.00697 0.00696 3.06113 D21 -0.03803 0.00037 0.00000 0.00291 0.00291 -0.03512 D22 3.11514 0.00023 0.00000 0.00215 0.00216 3.11730 D23 -3.05220 -0.00009 0.00000 -0.00199 -0.00200 -3.05420 D24 0.10097 -0.00023 0.00000 -0.00275 -0.00275 0.09822 D25 -2.88995 -0.00134 0.00000 -0.01644 -0.01644 -2.90639 D26 -1.03007 -0.00163 0.00000 -0.00983 -0.00982 -1.03989 D27 0.37866 -0.00007 0.00000 0.00031 0.00030 0.37896 D28 0.12031 -0.00095 0.00000 -0.01121 -0.01121 0.10910 D29 1.98018 -0.00123 0.00000 -0.00460 -0.00459 1.97559 D30 -2.89427 0.00032 0.00000 0.00554 0.00553 -2.88874 D31 0.02415 -0.00015 0.00000 -0.00068 -0.00068 0.02348 D32 -3.12505 -0.00013 0.00000 -0.00078 -0.00078 -3.12582 D33 -3.12953 -0.00001 0.00000 0.00012 0.00011 -3.12941 D34 0.00445 0.00001 0.00000 0.00001 0.00001 0.00447 D35 0.69517 -0.00019 0.00000 0.00308 0.00309 0.69826 D36 2.86960 0.00003 0.00000 0.00650 0.00650 2.87610 D37 -1.78099 0.00010 0.00000 -0.00021 -0.00022 -1.78121 D38 -2.34553 -0.00016 0.00000 0.00107 0.00107 -2.34445 Item Value Threshold Converged? Maximum Force 0.002674 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.026985 0.001800 NO RMS Displacement 0.008123 0.001200 NO Predicted change in Energy=-4.204813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550039 -1.096760 -0.285166 2 6 0 1.482357 -1.384863 0.496325 3 6 0 0.513403 -0.360226 0.875917 4 6 0 0.733284 0.994943 0.379351 5 6 0 1.886266 1.232318 -0.483255 6 6 0 2.759538 0.244554 -0.790273 7 1 0 -1.218210 0.013800 2.116140 8 1 0 3.277225 -1.860705 -0.560726 9 1 0 1.309516 -2.393297 0.870973 10 6 0 -0.635427 -0.702293 1.548663 11 6 0 -0.190415 1.982565 0.592489 12 1 0 2.019899 2.245807 -0.862554 13 1 0 3.627993 0.420980 -1.421116 14 1 0 -0.159697 2.926837 0.062469 15 8 0 -1.807589 1.072816 -0.383906 16 16 0 -2.059257 -0.352433 -0.261942 17 8 0 -1.786988 -1.420234 -1.166866 18 1 0 -0.827727 -1.724149 1.850558 19 1 0 -0.933554 1.956631 1.382231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354133 0.000000 3 C 2.457332 1.460426 0.000000 4 C 2.849106 2.497653 1.459934 0.000000 5 C 2.429906 2.823536 2.503657 1.459385 0.000000 6 C 1.448498 2.437524 2.861305 2.456992 1.353714 7 H 4.604272 3.445740 2.162530 2.790592 4.228406 8 H 1.090112 2.136664 3.457469 3.938287 3.392279 9 H 2.134611 1.089576 2.183392 3.471874 3.913012 10 C 3.696719 2.461367 1.374558 2.474121 3.772314 11 C 4.214571 3.761248 2.462592 1.368957 2.456156 12 H 3.433247 3.913728 3.476092 2.182285 1.090360 13 H 2.180803 3.397264 3.948077 3.456943 2.138099 14 H 4.863420 4.634148 3.452469 2.151753 2.712042 15 O 4.868853 4.199849 3.004624 2.654178 3.698631 16 S 4.669066 3.766154 2.813070 3.166223 4.257649 17 O 4.437549 3.668252 3.253979 3.817806 4.582156 18 H 4.045274 2.699176 2.146822 3.463332 4.642536 19 H 4.923295 4.217468 2.778104 2.170013 3.457752 6 7 8 9 10 6 C 0.000000 7 H 4.931831 0.000000 8 H 2.180093 5.557726 0.000000 9 H 3.438104 3.705936 2.491044 0.000000 10 C 4.230003 1.083723 4.593505 2.664875 0.000000 11 C 3.692551 2.693308 5.303315 4.634168 2.884574 12 H 2.134784 4.933540 4.305277 5.003104 4.642846 13 H 1.087798 6.013623 2.463614 4.306875 5.315834 14 H 4.055088 3.718037 5.926328 5.578180 3.950403 15 O 4.659377 2.778329 5.873001 4.827526 2.873987 16 S 4.884292 2.548874 5.553576 4.098446 2.329804 17 O 4.856361 3.627408 5.119344 3.832490 3.035726 18 H 4.870138 1.800966 4.762727 2.444413 1.082732 19 H 4.614098 2.096245 6.006479 4.920835 2.680757 11 12 13 14 15 11 C 0.000000 12 H 2.659311 0.000000 13 H 4.590577 2.495587 0.000000 14 H 1.083289 2.463759 4.777755 0.000000 15 O 2.096722 4.031708 5.571916 2.520356 0.000000 16 S 3.110441 4.873510 5.855482 3.803575 1.452428 17 O 4.150111 5.293850 5.725097 4.801705 2.613188 18 H 3.965934 5.588426 5.929492 5.027444 3.711600 19 H 1.084721 3.720963 5.569981 1.811609 2.159701 16 17 18 19 16 S 0.000000 17 O 1.425910 0.000000 18 H 2.803734 3.180785 0.000000 19 H 3.049965 4.316186 3.711963 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 2.519505 -1.164932 -0.233327 2 6 0 1.433768 -1.400543 0.540844 3 6 0 0.491862 -0.337716 0.881510 4 6 0 0.759266 0.997034 0.353926 5 6 0 1.929727 1.177304 -0.498910 6 6 0 2.776216 0.156069 -0.769238 7 1 0 -1.242994 0.120086 2.088667 8 1 0 3.226429 -1.957303 -0.479803 9 1 0 1.225504 -2.393373 0.938450 10 6 0 -0.675258 -0.627582 1.547257 11 6 0 -0.136446 2.017246 0.529743 12 1 0 2.099017 2.176249 -0.901815 13 1 0 3.657527 0.289967 -1.392670 14 1 0 -0.070231 2.946281 -0.023453 15 8 0 -1.768234 1.132077 -0.444929 16 16 0 -2.064834 -0.281328 -0.290452 17 8 0 -1.813937 -1.379684 -1.164455 18 1 0 -0.902464 -1.635097 1.872216 19 1 0 -0.889912 2.034004 1.309889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6571510 0.8106136 0.6894809 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 341.0733822654 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002617 -0.001236 -0.001688 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540582386310E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000012983 -0.000012196 0.000015739 2 6 0.000020173 -0.000024192 -0.000029606 3 6 -0.000242682 -0.000042265 -0.000020435 4 6 0.000019498 0.000165752 0.000049195 5 6 0.000008696 -0.000021077 -0.000009158 6 6 -0.000009380 0.000017946 -0.000001276 7 1 -0.000065224 -0.000059269 -0.000126648 8 1 -0.000000312 -0.000000236 0.000000181 9 1 0.000000994 0.000002440 0.000002580 10 6 0.000061801 0.000094238 -0.000126930 11 6 -0.000155443 -0.000065027 -0.000058394 12 1 0.000001478 -0.000000777 -0.000001023 13 1 0.000000775 0.000001584 0.000001634 14 1 0.000061876 -0.000029869 -0.000027903 15 8 0.000107303 -0.000145286 0.000153646 16 16 0.000267129 -0.000002217 0.000265940 17 8 -0.000002748 0.000039279 0.000069969 18 1 -0.000100339 0.000066420 -0.000145113 19 1 0.000039388 0.000014753 -0.000012396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267129 RMS 0.000086550 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 0.001166552 RMS 0.000257993 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 --- -0.09940 0.00437 0.00805 0.00862 0.01111 Eigenvalues --- 0.01398 0.01677 0.01899 0.02232 0.02277 Eigenvalues --- 0.02451 0.02696 0.02860 0.03037 0.03203 Eigenvalues --- 0.03660 0.06282 0.07811 0.07945 0.08522 Eigenvalues --- 0.09508 0.10292 0.10789 0.10944 0.11159 Eigenvalues --- 0.11250 0.13721 0.14839 0.15016 0.16492 Eigenvalues --- 0.19144 0.22238 0.24620 0.26267 0.26355 Eigenvalues --- 0.26814 0.27149 0.27497 0.27997 0.28068 Eigenvalues --- 0.29397 0.40548 0.41479 0.43057 0.45858 Eigenvalues --- 0.49306 0.57965 0.63818 0.66566 0.70512 Eigenvalues --- 0.82087 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 R18 1 -0.66314 -0.25007 0.24858 0.24173 0.20419 D17 A28 A25 R7 R19 1 -0.18888 -0.17695 0.15973 0.15485 -0.14734 RFO step: Lambda0=7.831395528D-06 Lambda=-1.26572057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265565 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55894 0.00001 0.00000 -0.00017 -0.00017 2.55877 R2 2.73726 0.00006 0.00000 0.00021 0.00021 2.73747 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.75980 0.00000 0.00000 0.00025 0.00025 2.76005 R5 2.05900 0.00000 0.00000 0.00004 0.00004 2.05904 R6 2.75888 -0.00018 0.00000 0.00060 0.00060 2.75948 R7 2.59754 -0.00013 0.00000 -0.00037 -0.00037 2.59717 R8 2.75784 -0.00002 0.00000 0.00046 0.00046 2.75829 R9 2.58695 -0.00029 0.00000 -0.00082 -0.00082 2.58613 R10 2.55815 0.00001 0.00000 -0.00022 -0.00022 2.55793 R11 2.06048 0.00000 0.00000 0.00002 0.00002 2.06050 R12 2.05564 0.00000 0.00000 0.00003 0.00003 2.05567 R13 2.04794 -0.00007 0.00000 0.00003 0.00003 2.04797 R14 2.04607 -0.00009 0.00000 -0.00003 -0.00003 2.04603 R15 2.04712 -0.00001 0.00000 -0.00003 -0.00003 2.04708 R16 3.96223 -0.00037 0.00000 0.00910 0.00910 3.97133 R17 2.04983 -0.00004 0.00000 -0.00032 -0.00032 2.04950 R18 2.74469 -0.00005 0.00000 -0.00100 -0.00100 2.74369 R19 4.08124 -0.00009 0.00000 0.00044 0.00044 4.08169 R20 2.69458 -0.00007 0.00000 -0.00002 -0.00002 2.69456 A1 2.10865 0.00001 0.00000 -0.00005 -0.00005 2.10861 A2 2.12087 0.00000 0.00000 0.00009 0.00009 2.12095 A3 2.05365 0.00000 0.00000 -0.00004 -0.00004 2.05361 A4 2.12217 -0.00006 0.00000 0.00016 0.00016 2.12233 A5 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11813 A6 2.04287 0.00003 0.00000 -0.00014 -0.00014 2.04272 A7 2.05209 0.00004 0.00000 -0.00004 -0.00004 2.05205 A8 2.10265 0.00019 0.00000 -0.00042 -0.00042 2.10223 A9 2.12157 -0.00025 0.00000 0.00049 0.00049 2.12205 A10 2.06123 0.00007 0.00000 -0.00034 -0.00034 2.06090 A11 2.11191 -0.00054 0.00000 0.00054 0.00054 2.11244 A12 2.10338 0.00044 0.00000 -0.00028 -0.00028 2.10310 A13 2.12354 -0.00007 0.00000 0.00022 0.00022 2.12376 A14 2.04163 0.00004 0.00000 -0.00020 -0.00020 2.04143 A15 2.11797 0.00003 0.00000 -0.00002 -0.00002 2.11795 A16 2.09820 0.00001 0.00000 0.00005 0.00005 2.09825 A17 2.05769 0.00000 0.00000 -0.00009 -0.00009 2.05760 A18 2.12728 0.00000 0.00000 0.00004 0.00004 2.12732 A19 2.14277 0.00007 0.00000 0.00032 0.00032 2.14309 A20 2.11738 0.00006 0.00000 0.00039 0.00039 2.11777 A21 1.96287 -0.00004 0.00000 0.00012 0.00012 1.96299 A22 2.13359 -0.00001 0.00000 -0.00057 -0.00057 2.13302 A23 1.70610 -0.00117 0.00000 -0.00165 -0.00165 1.70446 A24 2.16322 0.00015 0.00000 0.00092 0.00091 2.16413 A25 1.74390 0.00093 0.00000 0.00244 0.00244 1.74634 A26 1.97848 -0.00011 0.00000 0.00009 0.00008 1.97856 A27 2.11801 -0.00072 0.00000 0.00059 0.00058 2.11860 A28 1.98562 -0.00051 0.00000 0.00188 0.00188 1.98750 A29 2.27636 0.00006 0.00000 0.00062 0.00062 2.27699 D1 -0.01472 -0.00006 0.00000 0.00010 0.00010 -0.01463 D2 3.12829 -0.00012 0.00000 0.00025 0.00025 3.12855 D3 3.13229 0.00001 0.00000 0.00003 0.00003 3.13232 D4 -0.00788 -0.00004 0.00000 0.00019 0.00019 -0.00770 D5 0.00194 0.00005 0.00000 -0.00006 -0.00006 0.00188 D6 -3.13225 0.00006 0.00000 -0.00012 -0.00012 -3.13237 D7 3.13832 -0.00002 0.00000 0.00000 0.00000 3.13832 D8 0.00413 -0.00001 0.00000 -0.00006 -0.00006 0.00408 D9 0.00220 -0.00003 0.00000 0.00005 0.00005 0.00225 D10 3.01995 -0.00024 0.00000 0.00036 0.00036 3.02030 D11 -3.14076 0.00002 0.00000 -0.00010 -0.00010 -3.14086 D12 -0.12301 -0.00019 0.00000 0.00021 0.00021 -0.12280 D13 0.02174 0.00014 0.00000 -0.00023 -0.00023 0.02151 D14 3.04019 0.00000 0.00000 -0.00101 -0.00101 3.03918 D15 -2.99458 0.00032 0.00000 -0.00047 -0.00047 -2.99505 D16 0.02387 0.00018 0.00000 -0.00125 -0.00125 0.02261 D17 2.79658 0.00021 0.00000 0.00129 0.00129 2.79787 D18 0.04839 -0.00005 0.00000 -0.00135 -0.00135 0.04704 D19 -0.47386 0.00002 0.00000 0.00157 0.00157 -0.47230 D20 3.06113 -0.00024 0.00000 -0.00107 -0.00107 3.06006 D21 -0.03512 -0.00016 0.00000 0.00027 0.00027 -0.03485 D22 3.11730 -0.00010 0.00000 0.00026 0.00026 3.11756 D23 -3.05420 0.00005 0.00000 0.00099 0.00099 -3.05321 D24 0.09822 0.00011 0.00000 0.00098 0.00098 0.09920 D25 -2.90639 0.00047 0.00000 0.00205 0.00205 -2.90434 D26 -1.03989 0.00080 0.00000 0.00370 0.00370 -1.03619 D27 0.37896 0.00018 0.00000 -0.00192 -0.00192 0.37704 D28 0.10910 0.00030 0.00000 0.00125 0.00125 0.11034 D29 1.97559 0.00063 0.00000 0.00290 0.00290 1.97849 D30 -2.88874 0.00001 0.00000 -0.00272 -0.00272 -2.89146 D31 0.02348 0.00006 0.00000 -0.00012 -0.00012 0.02336 D32 -3.12582 0.00005 0.00000 -0.00006 -0.00006 -3.12588 D33 -3.12941 0.00001 0.00000 -0.00011 -0.00011 -3.12952 D34 0.00447 0.00000 0.00000 -0.00005 -0.00005 0.00442 D35 0.69826 0.00010 0.00000 -0.00147 -0.00147 0.69679 D36 2.87610 0.00000 0.00000 -0.00188 -0.00188 2.87422 D37 -1.78121 -0.00003 0.00000 0.00031 0.00031 -1.78090 D38 -2.34445 0.00007 0.00000 0.00025 0.00025 -2.34420 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.009220 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-2.412576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549198 -1.096622 -0.286138 2 6 0 1.481175 -1.384461 0.494830 3 6 0 0.512910 -0.359348 0.875401 4 6 0 0.734018 0.996434 0.380121 5 6 0 1.887778 1.233349 -0.481981 6 6 0 2.760075 0.245135 -0.789811 7 1 0 -1.219083 0.014071 2.115317 8 1 0 3.275748 -1.860924 -0.562383 9 1 0 1.307406 -2.393091 0.868583 10 6 0 -0.635774 -0.701650 1.547883 11 6 0 -0.188709 1.984482 0.592700 12 1 0 2.022555 2.247130 -0.860127 13 1 0 3.628897 0.421338 -1.420243 14 1 0 -0.157058 2.928123 0.061650 15 8 0 -1.809390 1.068672 -0.382565 16 16 0 -2.059008 -0.356268 -0.259093 17 8 0 -1.786618 -1.425113 -1.162729 18 1 0 -0.829326 -1.723821 1.847839 19 1 0 -0.934137 1.958853 1.380056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354044 0.000000 3 C 2.457481 1.460558 0.000000 4 C 2.849501 2.498011 1.460252 0.000000 5 C 2.429937 2.823546 2.503884 1.459626 0.000000 6 C 1.448608 2.437513 2.861483 2.457254 1.353599 7 H 4.604407 3.445760 2.162552 2.791156 4.229088 8 H 1.090112 2.136635 3.457634 3.938680 3.392264 9 H 2.134540 1.089597 2.183433 3.472210 3.913045 10 C 3.696442 2.461021 1.374364 2.474569 3.772650 11 C 4.214462 3.761365 2.462870 1.368523 2.455797 12 H 3.433291 3.913751 3.476322 2.182379 1.090372 13 H 2.180859 3.397222 3.948269 3.457219 2.138034 14 H 4.862443 4.633555 3.452320 2.151015 2.710931 15 O 4.867760 4.197083 3.002466 2.656283 3.702169 16 S 4.667378 3.762775 2.811023 3.168501 4.260714 17 O 4.435720 3.664372 3.252331 3.820718 4.586069 18 H 4.044955 2.698928 2.146862 3.463817 4.642798 19 H 4.923997 4.218424 2.778970 2.169992 3.457852 6 7 8 9 10 6 C 0.000000 7 H 4.932227 0.000000 8 H 2.180167 5.557804 0.000000 9 H 3.438132 3.705660 2.491031 0.000000 10 C 4.230013 1.083738 4.593163 2.664276 0.000000 11 C 3.692153 2.694912 5.303190 4.634394 2.885749 12 H 2.134681 4.934373 4.305259 5.003151 4.643332 13 H 1.087815 6.014063 2.463607 4.306861 5.315853 14 H 4.053773 3.719831 5.925247 5.577734 3.951368 15 O 4.660910 2.774899 5.871414 4.823235 2.870200 16 S 4.885378 2.545673 5.551180 4.093048 2.325951 17 O 4.858109 3.624766 5.116434 3.825728 3.032368 18 H 4.870091 1.801034 4.762310 2.443867 1.082714 19 H 4.614364 2.098566 6.007237 4.921944 2.682436 11 12 13 14 15 11 C 0.000000 12 H 2.658830 0.000000 13 H 4.590149 2.495512 0.000000 14 H 1.083270 2.462547 4.776341 0.000000 15 O 2.101537 4.037404 5.574117 2.526873 0.000000 16 S 3.114913 4.878328 5.857064 3.808874 1.451899 17 O 4.154538 5.299692 5.727434 4.806791 2.613071 18 H 3.967023 5.588806 5.929402 5.028220 3.705840 19 H 1.084550 3.720692 5.570180 1.811500 2.159936 16 17 18 19 16 S 0.000000 17 O 1.425898 0.000000 18 H 2.796692 3.173193 0.000000 19 H 3.051545 4.317836 3.713743 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 2.516410 -1.169575 -0.231255 2 6 0 1.429200 -1.401400 0.541834 3 6 0 0.489966 -0.335557 0.881018 4 6 0 0.761886 0.998400 0.352856 5 6 0 1.934199 1.174369 -0.498746 6 6 0 2.777759 0.150472 -0.767576 7 1 0 -1.245317 0.127227 2.085698 8 1 0 3.221212 -1.964191 -0.476580 9 1 0 1.217565 -2.393349 0.939914 10 6 0 -0.678185 -0.622139 1.545978 11 6 0 -0.130804 2.021171 0.525766 12 1 0 2.107094 2.172606 -0.901910 13 1 0 3.660229 0.281292 -1.390051 14 1 0 -0.061220 2.948507 -0.029826 15 8 0 -1.767375 1.132042 -0.447652 16 16 0 -2.065076 -0.280201 -0.289685 17 8 0 -1.815718 -1.381469 -1.160439 18 1 0 -0.909046 -1.628984 1.870375 19 1 0 -0.887134 2.041069 1.302824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574263 0.8108689 0.6891190 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 341.0746834915 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001040 0.000179 0.000781 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540821935653E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000007724 0.000011744 -0.000004129 2 6 -0.000010089 0.000000652 0.000005283 3 6 0.000009275 0.000010547 -0.000013057 4 6 0.000059214 -0.000038335 -0.000009626 5 6 -0.000015057 0.000005624 0.000021145 6 6 0.000004901 -0.000017174 -0.000000247 7 1 0.000000788 -0.000010077 -0.000009540 8 1 -0.000000667 -0.000000233 -0.000000387 9 1 -0.000002406 -0.000000502 -0.000004219 10 6 -0.000034468 0.000023937 -0.000030918 11 6 -0.000150840 -0.000026336 -0.000075633 12 1 0.000000471 -0.000000618 -0.000000423 13 1 -0.000000536 0.000000320 0.000000630 14 1 0.000044077 0.000026490 0.000023825 15 8 0.000039001 0.000075294 0.000016593 16 16 0.000036040 -0.000073551 0.000061189 17 8 0.000001166 0.000005985 0.000009967 18 1 -0.000003402 0.000010947 -0.000008395 19 1 0.000014809 -0.000004714 0.000017941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150840 RMS 0.000032698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164042 RMS 0.000041595 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 --- -0.07507 -0.00180 0.00791 0.00857 0.01107 Eigenvalues --- 0.01140 0.01692 0.01871 0.02220 0.02280 Eigenvalues --- 0.02436 0.02684 0.02767 0.03039 0.03136 Eigenvalues --- 0.03628 0.06207 0.07817 0.07898 0.08517 Eigenvalues --- 0.09503 0.10289 0.10788 0.10943 0.11159 Eigenvalues --- 0.11250 0.13723 0.14839 0.15004 0.16491 Eigenvalues --- 0.19144 0.21721 0.24459 0.26267 0.26353 Eigenvalues --- 0.26807 0.27143 0.27495 0.27982 0.28067 Eigenvalues --- 0.29331 0.40534 0.41477 0.43011 0.45843 Eigenvalues --- 0.49295 0.57901 0.63818 0.66561 0.70507 Eigenvalues --- 0.81983 Eigenvectors required to have negative eigenvalues: R16 D19 D30 D17 D27 1 -0.59717 -0.28601 0.23095 -0.22478 0.21727 A25 R18 A28 D18 R7 1 0.20190 0.20149 -0.18896 0.17465 0.15747 RFO step: Lambda0=6.323323911D-07 Lambda=-1.80404781D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.11050154 RMS(Int)= 0.00616909 Iteration 2 RMS(Cart)= 0.00754387 RMS(Int)= 0.00071456 Iteration 3 RMS(Cart)= 0.00005998 RMS(Int)= 0.00071330 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00071330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 0.00001 0.00000 -0.00145 -0.00144 2.55733 R2 2.73747 0.00000 0.00000 0.00364 0.00393 2.74140 R3 2.06001 0.00000 0.00000 0.00043 0.00043 2.06045 R4 2.76005 -0.00001 0.00000 0.00082 0.00055 2.76061 R5 2.05904 0.00000 0.00000 0.00061 0.00061 2.05965 R6 2.75948 -0.00006 0.00000 0.00997 0.00966 2.76914 R7 2.59717 0.00000 0.00000 -0.00593 -0.00593 2.59124 R8 2.75829 -0.00002 0.00000 0.00154 0.00155 2.75984 R9 2.58613 0.00002 0.00000 -0.01436 -0.01436 2.57178 R10 2.55793 0.00001 0.00000 -0.00207 -0.00177 2.55616 R11 2.06050 0.00000 0.00000 -0.00029 -0.00029 2.06022 R12 2.05567 0.00000 0.00000 0.00051 0.00051 2.05618 R13 2.04797 -0.00001 0.00000 0.00117 0.00117 2.04914 R14 2.04603 -0.00001 0.00000 0.00023 0.00023 2.04626 R15 2.04708 0.00001 0.00000 -0.00354 -0.00354 2.04354 R16 3.97133 -0.00008 0.00000 0.18002 0.18018 4.15151 R17 2.04950 0.00000 0.00000 0.00204 0.00233 2.05183 R18 2.74369 0.00007 0.00000 -0.00495 -0.00495 2.73874 R19 4.08169 -0.00002 0.00000 -0.00863 -0.00894 4.07274 R20 2.69456 -0.00001 0.00000 0.00179 0.00179 2.69634 A1 2.10861 0.00000 0.00000 0.00261 0.00201 2.11062 A2 2.12095 0.00000 0.00000 -0.00109 -0.00084 2.12011 A3 2.05361 0.00000 0.00000 -0.00159 -0.00134 2.05227 A4 2.12233 -0.00001 0.00000 -0.00177 -0.00294 2.11939 A5 2.11813 0.00001 0.00000 0.00002 0.00051 2.11864 A6 2.04272 0.00001 0.00000 0.00178 0.00228 2.04500 A7 2.05205 0.00001 0.00000 -0.00128 -0.00278 2.04927 A8 2.10223 0.00004 0.00000 0.00609 0.00679 2.10902 A9 2.12205 -0.00006 0.00000 -0.00425 -0.00347 2.11858 A10 2.06090 0.00002 0.00000 0.00302 0.00093 2.06183 A11 2.11244 -0.00010 0.00000 -0.01363 -0.01394 2.09850 A12 2.10310 0.00008 0.00000 0.01905 0.01881 2.12191 A13 2.12376 -0.00001 0.00000 -0.00325 -0.00382 2.11993 A14 2.04143 0.00001 0.00000 0.00071 0.00097 2.04240 A15 2.11795 0.00001 0.00000 0.00264 0.00290 2.12085 A16 2.09825 0.00000 0.00000 0.00219 0.00191 2.10016 A17 2.05760 0.00000 0.00000 -0.00165 -0.00153 2.05607 A18 2.12732 0.00000 0.00000 -0.00060 -0.00048 2.12684 A19 2.14309 0.00001 0.00000 0.00345 0.00336 2.14646 A20 2.11777 0.00000 0.00000 0.00403 0.00394 2.12171 A21 1.96299 0.00000 0.00000 -0.01608 -0.01617 1.94682 A22 2.13302 0.00000 0.00000 0.01449 0.01252 2.14554 A23 1.70446 -0.00016 0.00000 -0.04079 -0.04213 1.66233 A24 2.16413 0.00001 0.00000 -0.00546 -0.00615 2.15798 A25 1.74634 0.00016 0.00000 0.18312 0.18195 1.92828 A26 1.97856 -0.00001 0.00000 -0.01656 -0.01584 1.96272 A27 2.11860 -0.00013 0.00000 -0.06217 -0.06482 2.05377 A28 1.98750 -0.00010 0.00000 -0.11683 -0.11385 1.87365 A29 2.27699 0.00001 0.00000 -0.00327 -0.00327 2.27372 D1 -0.01463 -0.00001 0.00000 -0.02275 -0.02278 -0.03741 D2 3.12855 -0.00002 0.00000 -0.04393 -0.04411 3.08443 D3 3.13232 0.00000 0.00000 -0.00693 -0.00692 3.12540 D4 -0.00770 -0.00001 0.00000 -0.02811 -0.02825 -0.03594 D5 0.00188 0.00001 0.00000 -0.03598 -0.03594 -0.03406 D6 -3.13237 0.00001 0.00000 -0.02718 -0.02726 3.12356 D7 3.13832 0.00000 0.00000 -0.05121 -0.05121 3.08711 D8 0.00408 0.00000 0.00000 -0.04240 -0.04253 -0.03845 D9 0.00225 0.00000 0.00000 0.10171 0.10140 0.10365 D10 3.02030 -0.00003 0.00000 0.10637 0.10604 3.12635 D11 -3.14086 0.00001 0.00000 0.12201 0.12186 -3.01900 D12 -0.12280 -0.00002 0.00000 0.12667 0.12651 0.00370 D13 0.02151 0.00001 0.00000 -0.12182 -0.12180 -0.10029 D14 3.03918 0.00000 0.00000 -0.04323 -0.04392 2.99525 D15 -2.99505 0.00004 0.00000 -0.12731 -0.12724 -3.12230 D16 0.02261 0.00002 0.00000 -0.04872 -0.04937 -0.02675 D17 2.79787 0.00002 0.00000 0.03486 0.03496 2.83284 D18 0.04704 0.00001 0.00000 0.06553 0.06561 0.11265 D19 -0.47230 -0.00001 0.00000 0.03996 0.03988 -0.43241 D20 3.06006 -0.00002 0.00000 0.07063 0.07053 3.13059 D21 -0.03485 -0.00002 0.00000 0.06934 0.06938 0.03452 D22 3.11756 -0.00001 0.00000 0.05876 0.05892 -3.10671 D23 -3.05321 0.00001 0.00000 -0.00640 -0.00715 -3.06037 D24 0.09920 0.00001 0.00000 -0.01698 -0.01761 0.08159 D25 -2.90434 0.00003 0.00000 -0.21305 -0.21319 -3.11753 D26 -1.03619 0.00011 0.00000 -0.01188 -0.01204 -1.04823 D27 0.37704 0.00004 0.00000 -0.14161 -0.14126 0.23578 D28 0.11034 0.00001 0.00000 -0.13378 -0.13395 -0.02360 D29 1.97849 0.00010 0.00000 0.06739 0.06720 2.04569 D30 -2.89146 0.00002 0.00000 -0.06233 -0.06202 -2.95348 D31 0.02336 0.00001 0.00000 0.01093 0.01077 0.03412 D32 -3.12588 0.00001 0.00000 0.00176 0.00172 -3.12416 D33 -3.12952 0.00000 0.00000 0.02196 0.02168 -3.10784 D34 0.00442 0.00000 0.00000 0.01280 0.01264 0.01706 D35 0.69679 0.00001 0.00000 0.14660 0.14572 0.84251 D36 2.87422 0.00000 0.00000 0.20179 0.20405 3.07827 D37 -1.78090 -0.00001 0.00000 -0.12322 -0.12280 -1.90370 D38 -2.34420 0.00001 0.00000 -0.07045 -0.07086 -2.41506 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.380517 0.001800 NO RMS Displacement 0.109040 0.001200 NO Predicted change in Energy=-3.648394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.529532 -1.091008 -0.321386 2 6 0 1.427665 -1.384327 0.407462 3 6 0 0.497040 -0.342327 0.834379 4 6 0 0.727537 1.015012 0.332590 5 6 0 1.934793 1.263904 -0.450663 6 6 0 2.802621 0.269127 -0.745593 7 1 0 -1.185263 0.078993 2.125636 8 1 0 3.232442 -1.866209 -0.627696 9 1 0 1.187414 -2.410485 0.685321 10 6 0 -0.625178 -0.655401 1.557478 11 6 0 -0.193799 1.992353 0.551827 12 1 0 2.105172 2.287027 -0.786475 13 1 0 3.711970 0.450292 -1.314970 14 1 0 -0.078533 3.002347 0.182981 15 8 0 -1.826378 0.969873 -0.504359 16 16 0 -2.064045 -0.424209 -0.187398 17 8 0 -1.827724 -1.599371 -0.961367 18 1 0 -0.803328 -1.659692 1.921067 19 1 0 -1.011281 1.900393 1.260479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353281 0.000000 3 C 2.455064 1.460851 0.000000 4 C 2.847840 2.500523 1.465364 0.000000 5 C 2.432291 2.829609 2.509670 1.460445 0.000000 6 C 1.450688 2.440072 2.861100 2.454547 1.352661 7 H 4.599622 3.452653 2.162174 2.783873 4.216169 8 H 1.090341 2.135646 3.455764 3.936767 3.393057 9 H 2.134423 1.089920 2.185431 3.474182 3.917929 10 C 3.697578 2.463338 1.371226 2.473958 3.777541 11 C 4.205491 3.748594 2.451087 1.360926 2.463032 12 H 3.436206 3.919610 3.482350 2.183622 1.090220 13 H 2.181966 3.398625 3.947623 3.455460 2.137136 14 H 4.879749 4.643483 3.455785 2.149798 2.734442 15 O 4.822309 4.118552 2.985357 2.687936 3.773028 16 S 4.643654 3.669839 2.758603 3.183500 4.348533 17 O 4.433248 3.538007 3.195214 3.877974 4.755596 18 H 4.057087 2.710010 2.146461 3.467109 4.655085 19 H 4.897768 4.179172 2.736126 2.160640 3.465902 6 7 8 9 10 6 C 0.000000 7 H 4.917654 0.000000 8 H 2.181353 5.557046 0.000000 9 H 3.440455 3.728485 2.490460 0.000000 10 C 4.231867 1.084358 4.595898 2.669544 0.000000 11 C 3.692065 2.668487 5.293288 4.616336 2.864965 12 H 2.135422 4.917598 4.306427 5.007503 4.648313 13 H 1.088084 5.996542 2.463426 4.307969 5.318305 14 H 4.078455 3.680320 5.943281 5.581551 3.945527 15 O 4.687949 2.849836 5.800881 4.682424 2.887138 16 S 4.947397 2.524994 5.506904 3.908825 2.273408 17 O 4.997793 3.572009 5.078170 3.529950 2.946486 18 H 4.882037 1.791855 4.777686 2.460449 1.082836 19 H 4.607733 2.023923 5.980106 4.873267 2.601800 11 12 13 14 15 11 C 0.000000 12 H 2.676407 0.000000 13 H 4.595423 2.496938 0.000000 14 H 1.081397 2.494012 4.808821 0.000000 15 O 2.196886 4.155908 5.621419 2.767372 0.000000 16 S 3.143891 5.009198 5.949666 3.977527 1.449280 17 O 4.226104 5.531939 5.917294 5.054207 2.609573 18 H 3.947629 5.600602 5.942380 5.028009 3.720743 19 H 1.085781 3.748571 5.571789 1.801478 2.155203 16 17 18 19 16 S 0.000000 17 O 1.426843 0.000000 18 H 2.749809 3.059649 0.000000 19 H 2.934013 4.225107 3.626820 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 2.442515 -1.275873 -0.226936 2 6 0 1.297794 -1.449078 0.473764 3 6 0 0.449685 -0.317193 0.839318 4 6 0 0.813226 0.998287 0.305798 5 6 0 2.060622 1.116376 -0.444506 6 6 0 2.846381 0.041182 -0.681637 7 1 0 -1.227224 0.289511 2.061973 8 1 0 3.083653 -2.118499 -0.487261 9 1 0 0.960292 -2.441120 0.773551 10 6 0 -0.716858 -0.508488 1.534188 11 6 0 -0.025066 2.058334 0.466070 12 1 0 2.330028 2.109597 -0.804387 13 1 0 3.784794 0.124509 -1.226032 14 1 0 0.189305 3.042200 0.071771 15 8 0 -1.708530 1.147923 -0.612544 16 16 0 -2.076882 -0.209439 -0.262833 17 8 0 -1.921342 -1.424846 -0.993911 18 1 0 -0.993184 -1.481393 1.921012 19 1 0 -0.868369 2.060327 1.149997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6830275 0.8130739 0.6768528 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 341.0340672612 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 0.016353 0.002975 0.021140 Ang= 3.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.356064824228E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347029 -0.000318228 -0.000586742 2 6 0.000228195 -0.000024835 -0.000249693 3 6 0.000327671 -0.000951237 -0.003790049 4 6 0.001045470 0.000389893 0.004208304 5 6 0.000179129 -0.000363897 -0.001158242 6 6 0.000026150 0.000451159 0.000164149 7 1 0.000150154 0.000962513 0.000628450 8 1 0.000108181 0.000105277 0.000107007 9 1 0.000479803 0.000093058 0.001111013 10 6 0.002313338 -0.000841006 0.005590308 11 6 0.005673515 0.004365572 0.007273131 12 1 -0.000074086 0.000024719 0.000111517 13 1 -0.000011160 -0.000084320 -0.000058866 14 1 -0.002415317 -0.001224006 -0.005189599 15 8 -0.001970814 -0.002654646 0.001259912 16 16 -0.004416443 0.001318789 -0.006280279 17 8 -0.000380021 -0.000806863 -0.001062075 18 1 -0.000288929 -0.001382018 -0.000912072 19 1 -0.000627807 0.000940077 -0.001166174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007273131 RMS 0.002278586 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 0.014762022 RMS 0.003644422 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08128 0.00497 0.00797 0.00880 0.01107 Eigenvalues --- 0.01659 0.01692 0.01952 0.02270 0.02279 Eigenvalues --- 0.02506 0.02686 0.02773 0.03040 0.03162 Eigenvalues --- 0.03633 0.06226 0.07850 0.07894 0.08445 Eigenvalues --- 0.09456 0.10290 0.10787 0.10942 0.11158 Eigenvalues --- 0.11248 0.13688 0.14836 0.14984 0.16443 Eigenvalues --- 0.19119 0.21984 0.24481 0.26262 0.26347 Eigenvalues --- 0.26809 0.27119 0.27491 0.27990 0.28067 Eigenvalues --- 0.29306 0.40531 0.41468 0.43021 0.45819 Eigenvalues --- 0.49330 0.58044 0.63797 0.66552 0.70509 Eigenvalues --- 0.82318 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.64966 -0.28740 0.27513 0.24827 -0.22555 R18 R7 A29 R19 A28 1 0.19726 0.15441 -0.13982 -0.13917 -0.13916 RFO step: Lambda0=2.769266453D-03 Lambda=-5.21150718D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06999530 RMS(Int)= 0.00301305 Iteration 2 RMS(Cart)= 0.00340432 RMS(Int)= 0.00043755 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00043746 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55733 -0.00035 0.00000 0.00236 0.00235 2.55968 R2 2.74140 -0.00053 0.00000 -0.00478 -0.00470 2.73670 R3 2.06045 -0.00004 0.00000 -0.00033 -0.00033 2.06012 R4 2.76061 0.00040 0.00000 -0.00232 -0.00240 2.75821 R5 2.05965 0.00009 0.00000 -0.00039 -0.00039 2.05926 R6 2.76914 0.00297 0.00000 -0.01104 -0.01111 2.75803 R7 2.59124 0.00131 0.00000 0.00936 0.00936 2.60060 R8 2.75984 0.00095 0.00000 -0.00333 -0.00331 2.75653 R9 2.57178 0.00336 0.00000 0.01624 0.01624 2.58802 R10 2.55616 -0.00049 0.00000 0.00244 0.00253 2.55869 R11 2.06022 -0.00002 0.00000 0.00015 0.00015 2.06037 R12 2.05618 0.00001 0.00000 -0.00044 -0.00044 2.05574 R13 2.04914 0.00090 0.00000 -0.00051 -0.00051 2.04863 R14 2.04626 0.00102 0.00000 0.00054 0.00054 2.04681 R15 2.04354 0.00037 0.00000 0.00356 0.00356 2.04710 R16 4.15151 0.00742 0.00000 -0.17643 -0.17629 3.97522 R17 2.05183 0.00029 0.00000 -0.00174 -0.00169 2.05014 R18 2.73874 -0.00131 0.00000 0.00849 0.00849 2.74723 R19 4.07274 0.00123 0.00000 -0.00697 -0.00713 4.06562 R20 2.69634 0.00118 0.00000 0.00047 0.00047 2.69681 A1 2.11062 -0.00015 0.00000 -0.00148 -0.00168 2.10894 A2 2.12011 0.00016 0.00000 0.00008 0.00017 2.12028 A3 2.05227 0.00001 0.00000 0.00155 0.00163 2.05390 A4 2.11939 0.00069 0.00000 0.00182 0.00146 2.12085 A5 2.11864 -0.00016 0.00000 -0.00052 -0.00038 2.11826 A6 2.04500 -0.00051 0.00000 -0.00108 -0.00094 2.04406 A7 2.04927 -0.00011 0.00000 0.00374 0.00332 2.05259 A8 2.10902 -0.00249 0.00000 -0.00520 -0.00502 2.10400 A9 2.11858 0.00284 0.00000 0.00075 0.00096 2.11954 A10 2.06183 -0.00187 0.00000 0.00103 0.00024 2.06206 A11 2.09850 0.00811 0.00000 0.00976 0.00939 2.10789 A12 2.12191 -0.00623 0.00000 -0.01314 -0.01343 2.10848 A13 2.11993 0.00133 0.00000 0.00263 0.00249 2.12242 A14 2.04240 -0.00079 0.00000 0.00000 0.00006 2.04246 A15 2.12085 -0.00054 0.00000 -0.00264 -0.00258 2.11827 A16 2.10016 0.00007 0.00000 -0.00167 -0.00175 2.09841 A17 2.05607 -0.00011 0.00000 0.00179 0.00182 2.05789 A18 2.12684 0.00004 0.00000 -0.00005 -0.00001 2.12683 A19 2.14646 -0.00044 0.00000 -0.00645 -0.00645 2.14000 A20 2.12171 -0.00033 0.00000 -0.00580 -0.00580 2.11591 A21 1.94682 0.00085 0.00000 0.01265 0.01265 1.95948 A22 2.14554 -0.00245 0.00000 -0.01110 -0.01237 2.13317 A23 1.66233 0.01476 0.00000 0.03218 0.03137 1.69370 A24 2.15798 -0.00015 0.00000 0.00594 0.00569 2.16368 A25 1.92828 -0.01400 0.00000 -0.13756 -0.13842 1.78986 A26 1.96272 0.00267 0.00000 0.01229 0.01303 1.97575 A27 2.05377 0.01455 0.00000 0.05916 0.05750 2.11127 A28 1.87365 0.01113 0.00000 0.07210 0.07386 1.94751 A29 2.27372 -0.00055 0.00000 -0.00253 -0.00253 2.27118 D1 -0.03741 0.00071 0.00000 0.01173 0.01171 -0.02570 D2 3.08443 0.00174 0.00000 0.02530 0.02523 3.10966 D3 3.12540 -0.00025 0.00000 0.00298 0.00297 3.12837 D4 -0.03594 0.00078 0.00000 0.01655 0.01649 -0.01946 D5 -0.03406 -0.00047 0.00000 0.01888 0.01887 -0.01519 D6 3.12356 -0.00054 0.00000 0.01361 0.01355 3.13711 D7 3.08711 0.00046 0.00000 0.02728 0.02727 3.11439 D8 -0.03845 0.00039 0.00000 0.02201 0.02195 -0.01650 D9 0.10365 -0.00002 0.00000 -0.05585 -0.05597 0.04768 D10 3.12635 0.00241 0.00000 -0.06246 -0.06260 3.06375 D11 -3.01900 -0.00101 0.00000 -0.06888 -0.06894 -3.08794 D12 0.00370 0.00142 0.00000 -0.07549 -0.07557 -0.07187 D13 -0.10029 -0.00078 0.00000 0.06996 0.06999 -0.03030 D14 2.99525 -0.00052 0.00000 0.01262 0.01225 3.00750 D15 -3.12230 -0.00284 0.00000 0.07704 0.07711 -3.04518 D16 -0.02675 -0.00258 0.00000 0.01970 0.01937 -0.00738 D17 2.83284 -0.00164 0.00000 -0.03874 -0.03872 2.79412 D18 0.11265 -0.00208 0.00000 -0.04282 -0.04279 0.06986 D19 -0.43241 0.00067 0.00000 -0.04544 -0.04546 -0.47788 D20 3.13059 0.00022 0.00000 -0.04951 -0.04954 3.08105 D21 0.03452 0.00112 0.00000 -0.04309 -0.04306 -0.00854 D22 -3.10671 0.00053 0.00000 -0.03439 -0.03431 -3.14101 D23 -3.06037 0.00046 0.00000 0.01442 0.01407 -3.04630 D24 0.08159 -0.00013 0.00000 0.02312 0.02282 0.10441 D25 -3.11753 -0.00100 0.00000 0.16651 0.16631 -2.95122 D26 -1.04823 -0.00837 0.00000 0.01123 0.01120 -1.03703 D27 0.23578 -0.00171 0.00000 0.12103 0.12118 0.35695 D28 -0.02360 -0.00060 0.00000 0.10756 0.10742 0.08381 D29 2.04569 -0.00796 0.00000 -0.04771 -0.04769 1.99800 D30 -2.95348 -0.00131 0.00000 0.06208 0.06228 -2.89120 D31 0.03412 -0.00051 0.00000 -0.00197 -0.00206 0.03207 D32 -3.12416 -0.00044 0.00000 0.00353 0.00350 -3.12066 D33 -3.10784 0.00010 0.00000 -0.01106 -0.01119 -3.11903 D34 0.01706 0.00017 0.00000 -0.00556 -0.00564 0.01142 D35 0.84251 -0.00016 0.00000 -0.06987 -0.07071 0.77180 D36 3.07827 -0.00063 0.00000 -0.12130 -0.11952 2.95876 D37 -1.90370 -0.00032 0.00000 0.04951 0.05026 -1.85344 D38 -2.41506 -0.00113 0.00000 0.01522 0.01448 -2.40059 Item Value Threshold Converged? Maximum Force 0.014762 0.000450 NO RMS Force 0.003644 0.000300 NO Maximum Displacement 0.235118 0.001800 NO RMS Displacement 0.070282 0.001200 NO Predicted change in Energy=-1.577983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545943 -1.092813 -0.299591 2 6 0 1.462441 -1.385639 0.458704 3 6 0 0.510910 -0.354265 0.860241 4 6 0 0.732900 1.000486 0.364795 5 6 0 1.907352 1.245990 -0.464770 6 6 0 2.781734 0.257393 -0.767165 7 1 0 -1.192469 0.034597 2.134822 8 1 0 3.262854 -1.861405 -0.589017 9 1 0 1.260769 -2.403806 0.790583 10 6 0 -0.630664 -0.687219 1.552927 11 6 0 -0.199062 1.982908 0.569438 12 1 0 2.055675 2.264511 -0.824454 13 1 0 3.669027 0.439996 -1.369482 14 1 0 -0.145299 2.943003 0.070617 15 8 0 -1.792564 1.038401 -0.427443 16 16 0 -2.069267 -0.374373 -0.225059 17 8 0 -1.839254 -1.489194 -1.085787 18 1 0 -0.817805 -1.705599 1.870792 19 1 0 -0.962567 1.943319 1.339159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354523 0.000000 3 C 2.456017 1.459581 0.000000 4 C 2.847883 2.496927 1.459485 0.000000 5 C 2.430038 2.824221 2.503301 1.458694 0.000000 6 C 1.448199 2.437795 2.859933 2.455859 1.353999 7 H 4.601428 3.446011 2.162700 2.788007 4.223060 8 H 1.090167 2.136717 3.456156 3.937112 3.392452 9 H 2.135147 1.089715 2.183521 3.471189 3.913438 10 C 3.699616 2.462967 1.376178 2.473725 3.774907 11 C 4.213113 3.757654 2.459879 1.369520 2.459596 12 H 3.433289 3.914335 3.475986 2.182157 1.090302 13 H 2.180709 3.397680 3.946671 3.455823 2.138138 14 H 4.864941 4.633853 3.453418 2.152010 2.716591 15 O 4.835397 4.154069 2.983897 2.647083 3.705923 16 S 4.671389 3.736731 2.799213 3.176524 4.300760 17 O 4.472714 3.646555 3.255512 3.862469 4.680165 18 H 4.049799 2.701091 2.147744 3.463468 4.646849 19 H 4.920696 4.211631 2.771172 2.170928 3.460760 6 7 8 9 10 6 C 0.000000 7 H 4.925998 0.000000 8 H 2.180027 5.555540 0.000000 9 H 3.438298 3.710952 2.491152 0.000000 10 C 4.233153 1.084087 4.596316 2.665589 0.000000 11 C 3.694463 2.689461 5.301474 4.628529 2.878040 12 H 2.135174 4.927502 4.305333 5.003340 4.645543 13 H 1.087851 6.006550 2.463848 4.307296 5.319628 14 H 4.059792 3.717033 5.927307 5.575281 3.951119 15 O 4.652912 2.816547 5.830286 4.759751 2.872219 16 S 4.921912 2.550503 5.547544 4.029798 2.308394 17 O 4.950314 3.621131 5.139730 3.737301 3.011090 18 H 4.875330 1.799547 4.767255 2.444344 1.083124 19 H 4.615056 2.080662 6.003997 4.913417 2.659998 11 12 13 14 15 11 C 0.000000 12 H 2.665722 0.000000 13 H 4.593702 2.495760 0.000000 14 H 1.083280 2.470990 4.784143 0.000000 15 O 2.103596 4.058314 5.574452 2.566916 0.000000 16 S 3.112181 4.933370 5.907701 3.846305 1.453773 17 O 4.181566 5.415632 5.843237 4.883761 2.612343 18 H 3.959982 5.593122 5.935876 5.030149 3.709660 19 H 1.084887 3.727489 5.572108 1.810109 2.151431 16 17 18 19 16 S 0.000000 17 O 1.427089 0.000000 18 H 2.780451 3.135530 0.000000 19 H 3.007201 4.293144 3.690284 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 2.493607 -1.212151 -0.237531 2 6 0 1.381504 -1.427087 0.505276 3 6 0 0.480101 -0.336164 0.862678 4 6 0 0.784980 0.991881 0.339762 5 6 0 1.986662 1.152895 -0.471300 6 6 0 2.811485 0.111305 -0.732200 7 1 0 -1.223545 0.175698 2.092661 8 1 0 3.172962 -2.025298 -0.493913 9 1 0 1.118366 -2.424309 0.857110 10 6 0 -0.690915 -0.589652 1.539680 11 6 0 -0.095800 2.027985 0.501931 12 1 0 2.197089 2.152659 -0.852021 13 1 0 3.718729 0.230687 -1.320482 14 1 0 0.019692 2.971074 -0.018396 15 8 0 -1.719107 1.146418 -0.504464 16 16 0 -2.076183 -0.243881 -0.274199 17 8 0 -1.890889 -1.390556 -1.103288 18 1 0 -0.939290 -1.588220 1.877808 19 1 0 -0.874862 2.048841 1.256655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6717560 0.8091319 0.6822882 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 341.0172437982 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.012540 -0.002471 -0.011690 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.520065311343E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-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 -0.000276573 -0.000235891 -0.000159621 2 6 0.000149382 -0.000012689 -0.000165555 3 6 -0.001105464 -0.000299712 -0.000658202 4 6 -0.000015271 0.000615595 0.001604387 5 6 -0.000002696 -0.000040020 -0.000405370 6 6 0.000009172 0.000240740 0.000060507 7 1 -0.000117026 0.000010752 -0.000236039 8 1 0.000056719 0.000025382 0.000068685 9 1 0.000283034 0.000092049 0.000446124 10 6 0.000584883 -0.000150410 0.000352720 11 6 0.001482277 0.000085578 0.000603387 12 1 -0.000001665 0.000010858 0.000015417 13 1 -0.000036598 -0.000026871 -0.000067409 14 1 -0.000779396 -0.000691795 -0.001144657 15 8 -0.000370909 -0.000030761 0.001003465 16 16 0.000177595 0.000260389 -0.001067748 17 8 0.000071354 0.000040522 0.000220770 18 1 -0.000205725 -0.000099010 -0.000385840 19 1 0.000096905 0.000205294 -0.000085022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604387 RMS 0.000489544 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 0.001064785 RMS 0.000286947 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 --- -0.07966 0.00460 0.00795 0.00879 0.01107 Eigenvalues --- 0.01659 0.01684 0.01918 0.02241 0.02276 Eigenvalues --- 0.02451 0.02641 0.02750 0.03037 0.03155 Eigenvalues --- 0.03604 0.06215 0.07852 0.07935 0.08520 Eigenvalues --- 0.09492 0.10291 0.10788 0.10943 0.11159 Eigenvalues --- 0.11250 0.13723 0.14839 0.15003 0.16484 Eigenvalues --- 0.19148 0.21940 0.24496 0.26266 0.26354 Eigenvalues --- 0.26809 0.27141 0.27494 0.27991 0.28067 Eigenvalues --- 0.29333 0.40540 0.41485 0.43037 0.45828 Eigenvalues --- 0.49285 0.57988 0.63813 0.66552 0.70512 Eigenvalues --- 0.82229 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.64806 -0.28850 0.27382 0.24793 -0.22798 R18 R7 A29 R19 D18 1 0.19789 0.15422 -0.14095 -0.14052 0.13527 RFO step: Lambda0=5.116171012D-06 Lambda=-5.24995144D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04985664 RMS(Int)= 0.00124215 Iteration 2 RMS(Cart)= 0.00228376 RMS(Int)= 0.00015136 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00015135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55968 -0.00011 0.00000 -0.00141 -0.00140 2.55828 R2 2.73670 0.00010 0.00000 0.00130 0.00139 2.73809 R3 2.06012 0.00000 0.00000 -0.00009 -0.00009 2.06002 R4 2.75821 0.00014 0.00000 0.00275 0.00267 2.76088 R5 2.05926 0.00000 0.00000 -0.00020 -0.00020 2.05907 R6 2.75803 0.00036 0.00000 0.00241 0.00231 2.76034 R7 2.60060 -0.00030 0.00000 -0.00478 -0.00478 2.59582 R8 2.75653 0.00018 0.00000 0.00311 0.00310 2.75963 R9 2.58802 -0.00063 0.00000 -0.00435 -0.00435 2.58367 R10 2.55869 -0.00013 0.00000 -0.00138 -0.00130 2.55739 R11 2.06037 0.00000 0.00000 0.00014 0.00014 2.06051 R12 2.05574 0.00000 0.00000 -0.00005 -0.00005 2.05569 R13 2.04863 -0.00006 0.00000 -0.00070 -0.00070 2.04792 R14 2.04681 0.00002 0.00000 -0.00075 -0.00075 2.04606 R15 2.04710 -0.00012 0.00000 -0.00084 -0.00084 2.04626 R16 3.97522 -0.00008 0.00000 -0.00024 -0.00029 3.97493 R17 2.05014 -0.00005 0.00000 -0.00076 -0.00057 2.04957 R18 2.74723 -0.00046 0.00000 -0.00515 -0.00515 2.74208 R19 4.06562 -0.00006 0.00000 0.00869 0.00864 4.07425 R20 2.69681 -0.00015 0.00000 -0.00285 -0.00285 2.69396 A1 2.10894 0.00002 0.00000 -0.00022 -0.00037 2.10857 A2 2.12028 0.00000 0.00000 0.00082 0.00088 2.12116 A3 2.05390 -0.00002 0.00000 -0.00051 -0.00045 2.05345 A4 2.12085 0.00011 0.00000 0.00255 0.00223 2.12307 A5 2.11826 -0.00005 0.00000 -0.00069 -0.00054 2.11772 A6 2.04406 -0.00006 0.00000 -0.00182 -0.00167 2.04239 A7 2.05259 -0.00013 0.00000 -0.00095 -0.00137 2.05122 A8 2.10400 -0.00028 0.00000 -0.00306 -0.00285 2.10115 A9 2.11954 0.00042 0.00000 0.00415 0.00437 2.12391 A10 2.06206 -0.00005 0.00000 -0.00087 -0.00132 2.06075 A11 2.10789 0.00051 0.00000 0.00694 0.00702 2.11490 A12 2.10848 -0.00049 0.00000 -0.00825 -0.00813 2.10034 A13 2.12242 0.00006 0.00000 0.00177 0.00158 2.12400 A14 2.04246 -0.00004 0.00000 -0.00154 -0.00145 2.04101 A15 2.11827 -0.00002 0.00000 -0.00024 -0.00015 2.11813 A16 2.09841 0.00001 0.00000 -0.00021 -0.00029 2.09813 A17 2.05789 -0.00002 0.00000 -0.00051 -0.00047 2.05742 A18 2.12683 0.00001 0.00000 0.00076 0.00079 2.12762 A19 2.14000 0.00008 0.00000 0.00393 0.00381 2.14382 A20 2.11591 0.00005 0.00000 0.00243 0.00231 2.11823 A21 1.95948 0.00007 0.00000 0.00355 0.00342 1.96290 A22 2.13317 0.00008 0.00000 0.00314 0.00295 2.13612 A23 1.69370 0.00040 0.00000 0.01430 0.01433 1.70802 A24 2.16368 0.00008 0.00000 0.00081 0.00059 2.16427 A25 1.78986 -0.00106 0.00000 -0.05289 -0.05287 1.73699 A26 1.97575 -0.00007 0.00000 0.00102 0.00084 1.97659 A27 2.11127 0.00028 0.00000 0.00768 0.00754 2.11881 A28 1.94751 0.00049 0.00000 0.04842 0.04878 1.99629 A29 2.27118 0.00027 0.00000 0.00750 0.00750 2.27868 D1 -0.02570 0.00007 0.00000 0.01247 0.01250 -0.01320 D2 3.10966 0.00015 0.00000 0.02106 0.02104 3.13070 D3 3.12837 0.00001 0.00000 0.00436 0.00439 3.13276 D4 -0.01946 0.00009 0.00000 0.01294 0.01293 -0.00652 D5 -0.01519 0.00010 0.00000 0.01985 0.01988 0.00469 D6 3.13711 0.00005 0.00000 0.01585 0.01586 -3.13022 D7 3.11439 0.00016 0.00000 0.02767 0.02770 -3.14110 D8 -0.01650 0.00011 0.00000 0.02368 0.02367 0.00717 D9 0.04768 -0.00032 0.00000 -0.05282 -0.05287 -0.00519 D10 3.06375 -0.00025 0.00000 -0.05122 -0.05129 3.01246 D11 -3.08794 -0.00040 0.00000 -0.06106 -0.06106 3.13419 D12 -0.07187 -0.00033 0.00000 -0.05946 -0.05948 -0.13135 D13 -0.03030 0.00039 0.00000 0.06104 0.06099 0.03069 D14 3.00750 0.00006 0.00000 0.03675 0.03663 3.04413 D15 -3.04518 0.00038 0.00000 0.05998 0.05995 -2.98523 D16 -0.00738 0.00005 0.00000 0.03569 0.03558 0.02820 D17 2.79412 0.00020 0.00000 0.00458 0.00463 2.79875 D18 0.06986 -0.00039 0.00000 -0.02541 -0.02539 0.04446 D19 -0.47788 0.00022 0.00000 0.00584 0.00583 -0.47205 D20 3.08105 -0.00037 0.00000 -0.02414 -0.02420 3.05685 D21 -0.00854 -0.00023 0.00000 -0.03172 -0.03174 -0.04027 D22 -3.14101 -0.00017 0.00000 -0.02946 -0.02944 3.11273 D23 -3.04630 0.00004 0.00000 -0.00837 -0.00852 -3.05482 D24 0.10441 0.00009 0.00000 -0.00611 -0.00622 0.09819 D25 -2.95122 0.00098 0.00000 0.05857 0.05860 -2.89262 D26 -1.03703 -0.00001 0.00000 0.00459 0.00460 -1.03243 D27 0.35695 0.00027 0.00000 0.01968 0.01968 0.37663 D28 0.08381 0.00067 0.00000 0.03411 0.03412 0.11793 D29 1.99800 -0.00033 0.00000 -0.01987 -0.01988 1.97812 D30 -2.89120 -0.00004 0.00000 -0.00478 -0.00481 -2.89601 D31 0.03207 -0.00002 0.00000 -0.00937 -0.00939 0.02267 D32 -3.12066 0.00004 0.00000 -0.00523 -0.00521 -3.12588 D33 -3.11903 -0.00008 0.00000 -0.01174 -0.01180 -3.13084 D34 0.01142 -0.00002 0.00000 -0.00760 -0.00762 0.00380 D35 0.77180 -0.00055 0.00000 -0.09476 -0.09474 0.67707 D36 2.95876 -0.00064 0.00000 -0.10259 -0.10257 2.85618 D37 -1.85344 0.00024 0.00000 0.08917 0.08854 -1.76490 D38 -2.40059 0.00006 0.00000 0.06749 0.06812 -2.33246 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.170652 0.001800 NO RMS Displacement 0.050440 0.001200 NO Predicted change in Energy=-2.784192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.550408 -1.096962 -0.283564 2 6 0 1.485079 -1.383939 0.500941 3 6 0 0.513382 -0.360347 0.878529 4 6 0 0.734474 0.995856 0.383046 5 6 0 1.884719 1.231239 -0.485349 6 6 0 2.756867 0.243423 -0.793615 7 1 0 -1.223950 0.007202 2.112279 8 1 0 3.278795 -1.860339 -0.557537 9 1 0 1.316072 -2.391079 0.880888 10 6 0 -0.635912 -0.706101 1.546730 11 6 0 -0.184703 1.985498 0.595201 12 1 0 2.016537 2.244111 -0.866972 13 1 0 3.622734 0.418392 -1.428456 14 1 0 -0.160047 2.925049 0.057459 15 8 0 -1.816328 1.074591 -0.370466 16 16 0 -2.058652 -0.351968 -0.262066 17 8 0 -1.779789 -1.411513 -1.174141 18 1 0 -0.829122 -1.729281 1.843503 19 1 0 -0.929908 1.962460 1.382901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353784 0.000000 3 C 2.458157 1.460996 0.000000 4 C 2.849890 2.498146 1.460709 0.000000 5 C 2.429893 2.823409 2.504770 1.460335 0.000000 6 C 1.448934 2.437546 2.862487 2.457796 1.353311 7 H 4.604891 3.445362 2.162303 2.793405 4.231993 8 H 1.090117 2.136528 3.458291 3.939051 3.392126 9 H 2.134074 1.089612 2.183619 3.472382 3.912947 10 C 3.695319 2.460028 1.373650 2.475636 3.773090 11 C 4.213623 3.761671 2.463856 1.367219 2.453366 12 H 3.433387 3.913615 3.476988 2.182744 1.090377 13 H 2.181045 3.397138 3.949264 3.457897 2.137959 14 H 4.862040 4.633626 3.452750 2.151269 2.710111 15 O 4.877661 4.207494 3.007754 2.660934 3.706142 16 S 4.668930 3.768975 2.813607 3.167704 4.255182 17 O 4.432005 3.669608 3.252236 3.813368 4.570251 18 H 4.042952 2.697639 2.146502 3.464699 4.642538 19 H 4.924405 4.220000 2.780811 2.168917 3.456467 6 7 8 9 10 6 C 0.000000 7 H 4.934261 0.000000 8 H 2.180357 5.557909 0.000000 9 H 3.438089 3.704024 2.490589 0.000000 10 C 4.229629 1.083714 4.591856 2.663220 0.000000 11 C 3.690051 2.700966 5.302367 4.635556 2.890277 12 H 2.134531 4.937657 4.305294 5.003064 4.643834 13 H 1.087825 6.016331 2.463617 4.306610 5.315288 14 H 4.052633 3.723977 5.924846 5.578367 3.953432 15 O 4.667335 2.766633 5.882950 4.836186 2.870520 16 S 4.881215 2.542291 5.554353 4.105251 2.328377 17 O 4.844054 3.622467 5.115752 3.842793 3.034666 18 H 4.868806 1.800973 4.759953 2.442634 1.082729 19 H 4.613526 2.107484 6.007685 4.924404 2.689701 11 12 13 14 15 11 C 0.000000 12 H 2.655238 0.000000 13 H 4.587765 2.495673 0.000000 14 H 1.082834 2.460847 4.775009 0.000000 15 O 2.103442 4.037964 5.579726 2.520036 0.000000 16 S 3.116142 4.869569 5.850818 3.800741 1.451048 17 O 4.149043 5.279207 5.709683 4.790216 2.613032 18 H 3.971539 5.588586 5.927667 5.029950 3.706472 19 H 1.084588 3.717902 5.569059 1.809988 2.156003 16 17 18 19 16 S 0.000000 17 O 1.425581 0.000000 18 H 2.800385 3.179767 0.000000 19 H 3.055577 4.317922 3.721729 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 2.521952 -1.161020 -0.231234 2 6 0 1.438822 -1.397219 0.545792 3 6 0 0.491944 -0.337103 0.883559 4 6 0 0.758041 0.998898 0.356337 5 6 0 1.925657 1.178952 -0.502053 6 6 0 2.773160 0.159207 -0.772810 7 1 0 -1.249978 0.111443 2.083587 8 1 0 3.231730 -1.951541 -0.475462 9 1 0 1.236242 -2.388907 0.949238 10 6 0 -0.675286 -0.632710 1.544699 11 6 0 -0.135175 2.019280 0.530335 12 1 0 2.091252 2.177372 -0.907830 13 1 0 3.651797 0.293020 -1.400070 14 1 0 -0.076766 2.943371 -0.031068 15 8 0 -1.779529 1.129795 -0.433711 16 16 0 -2.063856 -0.286037 -0.291883 17 8 0 -1.803595 -1.376524 -1.172443 18 1 0 -0.901441 -1.641921 1.865090 19 1 0 -0.890846 2.037881 1.308118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6560904 0.8104634 0.6897355 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 341.0584113014 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.005294 -0.000467 -0.011173 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539087491791E-02 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 0.000128054 0.000160075 -0.000056042 2 6 -0.000102235 -0.000038220 0.000059947 3 6 0.000476343 0.000050533 -0.000136606 4 6 0.000717552 -0.000508621 -0.000692883 5 6 -0.000083163 -0.000060737 0.000243361 6 6 0.000067810 -0.000192702 0.000004829 7 1 0.000029392 0.000029290 0.000052259 8 1 -0.000015032 0.000005101 -0.000013740 9 1 -0.000057724 -0.000006962 -0.000038547 10 6 -0.000138135 0.000222672 0.000282559 11 6 -0.001385739 0.000267294 0.000271359 12 1 0.000001708 -0.000007113 0.000004042 13 1 -0.000011186 -0.000002878 -0.000000372 14 1 0.000474487 0.000338695 0.000138279 15 8 0.000021705 0.000080423 -0.000375118 16 16 -0.000224002 -0.000358953 0.000107162 17 8 -0.000009047 -0.000025124 -0.000090716 18 1 0.000008211 0.000028017 -0.000015604 19 1 0.000101003 0.000019210 0.000255832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385739 RMS 0.000286572 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 0.000967167 RMS 0.000188403 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07921 0.00378 0.00762 0.00882 0.01103 Eigenvalues --- 0.01473 0.01695 0.01916 0.02236 0.02279 Eigenvalues --- 0.02441 0.02702 0.02857 0.03037 0.03160 Eigenvalues --- 0.03610 0.06218 0.07781 0.07916 0.08514 Eigenvalues --- 0.09498 0.10291 0.10789 0.10943 0.11159 Eigenvalues --- 0.11250 0.13726 0.14840 0.15014 0.16494 Eigenvalues --- 0.19146 0.22388 0.24687 0.26267 0.26356 Eigenvalues --- 0.26813 0.27142 0.27496 0.28014 0.28069 Eigenvalues --- 0.29409 0.40561 0.41517 0.43118 0.45861 Eigenvalues --- 0.49358 0.58296 0.63818 0.66562 0.70535 Eigenvalues --- 0.82855 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.63730 -0.28811 0.25971 0.24446 -0.23169 R18 R7 D18 R19 A29 1 0.19975 0.15270 0.14937 -0.14739 -0.14353 RFO step: Lambda0=1.820361349D-07 Lambda=-3.40743444D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00790703 RMS(Int)= 0.00003459 Iteration 2 RMS(Cart)= 0.00006433 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55828 0.00010 0.00000 0.00043 0.00043 2.55871 R2 2.73809 -0.00010 0.00000 -0.00052 -0.00052 2.73757 R3 2.06002 -0.00001 0.00000 -0.00001 -0.00001 2.06001 R4 2.76088 -0.00007 0.00000 -0.00073 -0.00073 2.76015 R5 2.05907 0.00000 0.00000 -0.00003 -0.00003 2.05903 R6 2.76034 -0.00032 0.00000 -0.00054 -0.00055 2.75979 R7 2.59582 0.00017 0.00000 0.00105 0.00105 2.59687 R8 2.75963 -0.00015 0.00000 -0.00123 -0.00123 2.75840 R9 2.58367 0.00097 0.00000 0.00224 0.00224 2.58591 R10 2.55739 0.00014 0.00000 0.00048 0.00048 2.55787 R11 2.06051 -0.00001 0.00000 -0.00001 -0.00001 2.06050 R12 2.05569 -0.00001 0.00000 -0.00002 -0.00002 2.05568 R13 2.04792 0.00003 0.00000 0.00004 0.00004 2.04796 R14 2.04606 -0.00003 0.00000 -0.00009 -0.00009 2.04597 R15 2.04626 0.00024 0.00000 0.00080 0.00080 2.04706 R16 3.97493 0.00021 0.00000 0.00107 0.00107 3.97600 R17 2.04957 0.00003 0.00000 -0.00004 -0.00004 2.04954 R18 2.74208 0.00042 0.00000 0.00143 0.00143 2.74352 R19 4.07425 0.00029 0.00000 0.00525 0.00525 4.07950 R20 2.69396 0.00007 0.00000 0.00056 0.00056 2.69452 A1 2.10857 -0.00003 0.00000 0.00008 0.00008 2.10864 A2 2.12116 0.00002 0.00000 -0.00020 -0.00020 2.12096 A3 2.05345 0.00001 0.00000 0.00012 0.00012 2.05357 A4 2.12307 -0.00010 0.00000 -0.00076 -0.00077 2.12231 A5 2.11772 0.00008 0.00000 0.00047 0.00048 2.11820 A6 2.04239 0.00002 0.00000 0.00029 0.00029 2.04268 A7 2.05122 0.00016 0.00000 0.00085 0.00085 2.05206 A8 2.10115 0.00030 0.00000 0.00120 0.00121 2.10235 A9 2.12391 -0.00045 0.00000 -0.00194 -0.00194 2.12197 A10 2.06075 -0.00001 0.00000 0.00007 0.00006 2.06080 A11 2.11490 -0.00044 0.00000 -0.00247 -0.00247 2.11244 A12 2.10034 0.00046 0.00000 0.00293 0.00294 2.10328 A13 2.12400 -0.00001 0.00000 -0.00020 -0.00021 2.12379 A14 2.04101 0.00001 0.00000 0.00038 0.00039 2.04139 A15 2.11813 0.00000 0.00000 -0.00017 -0.00017 2.11796 A16 2.09813 0.00000 0.00000 0.00017 0.00017 2.09829 A17 2.05742 0.00000 0.00000 0.00013 0.00013 2.05755 A18 2.12762 0.00000 0.00000 -0.00030 -0.00030 2.12732 A19 2.14382 -0.00004 0.00000 -0.00048 -0.00049 2.14333 A20 2.11823 0.00001 0.00000 -0.00026 -0.00026 2.11797 A21 1.96290 0.00002 0.00000 -0.00007 -0.00007 1.96283 A22 2.13612 -0.00019 0.00000 -0.00300 -0.00302 2.13310 A23 1.70802 0.00011 0.00000 -0.00338 -0.00338 1.70465 A24 2.16427 -0.00006 0.00000 -0.00027 -0.00029 2.16398 A25 1.73699 0.00017 0.00000 0.01268 0.01269 1.74968 A26 1.97659 0.00022 0.00000 0.00202 0.00199 1.97858 A27 2.11881 0.00032 0.00000 -0.00125 -0.00125 2.11756 A28 1.99629 0.00018 0.00000 -0.00823 -0.00822 1.98807 A29 2.27868 -0.00010 0.00000 -0.00178 -0.00178 2.27691 D1 -0.01320 0.00000 0.00000 -0.00137 -0.00137 -0.01457 D2 3.13070 0.00003 0.00000 -0.00210 -0.00210 3.12861 D3 3.13276 -0.00001 0.00000 -0.00044 -0.00044 3.13232 D4 -0.00652 0.00002 0.00000 -0.00116 -0.00116 -0.00769 D5 0.00469 -0.00004 0.00000 -0.00275 -0.00275 0.00194 D6 -3.13022 -0.00002 0.00000 -0.00196 -0.00196 -3.13218 D7 -3.14110 -0.00003 0.00000 -0.00365 -0.00364 3.13844 D8 0.00717 0.00000 0.00000 -0.00286 -0.00286 0.00431 D9 -0.00519 0.00009 0.00000 0.00751 0.00750 0.00231 D10 3.01246 0.00014 0.00000 0.00838 0.00838 3.02084 D11 3.13419 0.00006 0.00000 0.00820 0.00820 -3.14080 D12 -0.13135 0.00011 0.00000 0.00908 0.00908 -0.12228 D13 0.03069 -0.00015 0.00000 -0.00948 -0.00948 0.02122 D14 3.04413 -0.00001 0.00000 -0.00451 -0.00452 3.03960 D15 -2.98523 -0.00025 0.00000 -0.01061 -0.01061 -2.99584 D16 0.02820 -0.00011 0.00000 -0.00564 -0.00565 0.02255 D17 2.79875 -0.00009 0.00000 0.00000 0.00000 2.79875 D18 0.04446 -0.00005 0.00000 0.00260 0.00260 0.04706 D19 -0.47205 0.00000 0.00000 0.00113 0.00113 -0.47092 D20 3.05685 0.00005 0.00000 0.00373 0.00373 3.06058 D21 -0.04027 0.00011 0.00000 0.00585 0.00585 -0.03443 D22 3.11273 0.00006 0.00000 0.00497 0.00497 3.11771 D23 -3.05482 0.00005 0.00000 0.00134 0.00133 -3.05349 D24 0.09819 -0.00001 0.00000 0.00046 0.00046 0.09864 D25 -2.89262 -0.00043 0.00000 -0.01496 -0.01495 -2.90757 D26 -1.03243 -0.00021 0.00000 -0.00273 -0.00273 -1.03516 D27 0.37663 -0.00008 0.00000 -0.00229 -0.00230 0.37434 D28 0.11793 -0.00033 0.00000 -0.01010 -0.01010 0.10783 D29 1.97812 -0.00011 0.00000 0.00213 0.00212 1.98025 D30 -2.89601 0.00002 0.00000 0.00256 0.00256 -2.89345 D31 0.02267 -0.00002 0.00000 0.00037 0.00037 0.02304 D32 -3.12588 -0.00004 0.00000 -0.00044 -0.00044 -3.12632 D33 -3.13084 0.00004 0.00000 0.00129 0.00129 -3.12955 D34 0.00380 0.00001 0.00000 0.00048 0.00048 0.00428 D35 0.67707 0.00015 0.00000 0.01635 0.01635 0.69342 D36 2.85618 0.00002 0.00000 0.01579 0.01578 2.87196 D37 -1.76490 -0.00004 0.00000 -0.01143 -0.01145 -1.77635 D38 -2.33246 -0.00005 0.00000 -0.00752 -0.00750 -2.33996 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.026503 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-1.698061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548783 -1.096653 -0.286796 2 6 0 1.480930 -1.384432 0.494369 3 6 0 0.512757 -0.359218 0.875108 4 6 0 0.733808 0.996680 0.379626 5 6 0 1.887656 1.233461 -0.482488 6 6 0 2.759697 0.245131 -0.790522 7 1 0 -1.219005 0.014802 2.115144 8 1 0 3.275256 -1.860980 -0.563176 9 1 0 1.307145 -2.393022 0.868213 10 6 0 -0.635427 -0.701160 1.548299 11 6 0 -0.188543 1.984794 0.592780 12 1 0 2.022503 2.247222 -0.860657 13 1 0 3.628326 0.421165 -1.421267 14 1 0 -0.155437 2.929584 0.063889 15 8 0 -1.812716 1.067551 -0.380653 16 16 0 -2.058767 -0.358017 -0.258347 17 8 0 -1.782330 -1.425538 -1.162290 18 1 0 -0.829005 -1.723100 1.848911 19 1 0 -0.934977 1.958019 1.379170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354011 0.000000 3 C 2.457485 1.460610 0.000000 4 C 2.849614 2.498210 1.460420 0.000000 5 C 2.429982 2.823657 2.504005 1.459682 0.000000 6 C 1.448657 2.437553 2.861521 2.457295 1.353564 7 H 4.604441 3.445927 2.162540 2.790983 4.228967 8 H 1.090112 2.136611 3.457651 3.938788 3.392272 9 H 2.134545 1.089594 2.183451 3.472393 3.913153 10 C 3.696374 2.461015 1.374203 2.474522 3.772638 11 C 4.214490 3.761450 2.462910 1.368406 2.455872 12 H 3.433335 3.913861 3.476456 2.182405 1.090371 13 H 2.180874 3.397228 3.948305 3.457263 2.138005 14 H 4.862754 4.633977 3.452649 2.150945 2.711014 15 O 4.869832 4.198331 3.003404 2.658540 3.705489 16 S 4.666466 3.761590 2.810242 3.168705 4.261138 17 O 4.430936 3.659928 3.248916 3.817800 4.582707 18 H 4.045137 2.699126 2.146810 3.463869 4.642943 19 H 4.923723 4.217991 2.778417 2.169816 3.458036 6 7 8 9 10 6 C 0.000000 7 H 4.932141 0.000000 8 H 2.180181 5.557907 0.000000 9 H 3.438191 3.705926 2.491064 0.000000 10 C 4.229942 1.083733 4.593141 2.664301 0.000000 11 C 3.692164 2.694497 5.303218 4.634460 2.885666 12 H 2.134653 4.934214 4.305254 5.003259 4.643341 13 H 1.087817 6.013980 2.463568 4.306884 5.315781 14 H 4.053926 3.719513 5.925569 5.578192 3.951729 15 O 4.663832 2.773044 5.873420 4.823771 2.869704 16 S 4.885140 2.545123 5.550100 4.091424 2.325428 17 O 4.853798 3.624015 5.111528 3.821496 3.031073 18 H 4.870249 1.800911 4.762576 2.444116 1.082683 19 H 4.614343 2.097242 6.006956 4.921356 2.681336 11 12 13 14 15 11 C 0.000000 12 H 2.658961 0.000000 13 H 4.590187 2.495483 0.000000 14 H 1.083259 2.462484 4.776476 0.000000 15 O 2.104007 4.041156 5.577243 2.532066 0.000000 16 S 3.116235 4.879223 5.856837 3.812456 1.451807 17 O 4.153407 5.296877 5.722987 4.808054 2.612924 18 H 3.966930 5.588946 5.929565 5.028664 3.704912 19 H 1.084569 3.721176 5.570287 1.811514 2.158781 16 17 18 19 16 S 0.000000 17 O 1.425879 0.000000 18 H 2.795765 3.172492 0.000000 19 H 3.050965 4.315725 3.712482 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 2.516045 -1.169503 -0.229933 2 6 0 1.428550 -1.400754 0.542870 3 6 0 0.489256 -0.334566 0.881030 4 6 0 0.761479 0.999171 0.352006 5 6 0 1.934373 1.174438 -0.499036 6 6 0 2.777791 0.150231 -0.766961 7 1 0 -1.246454 0.129615 2.084537 8 1 0 3.220881 -1.964320 -0.474503 9 1 0 1.216633 -2.392410 0.941523 10 6 0 -0.678787 -0.620334 1.546199 11 6 0 -0.130901 2.022151 0.524356 12 1 0 2.107608 2.172400 -0.902731 13 1 0 3.660431 0.280468 -1.389320 14 1 0 -0.059500 2.950305 -0.029612 15 8 0 -1.770508 1.131221 -0.447641 16 16 0 -2.064793 -0.281688 -0.290080 17 8 0 -1.810885 -1.382313 -1.160302 18 1 0 -0.909902 -1.626724 1.871727 19 1 0 -0.888705 2.041412 1.300018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6573185 0.8111251 0.6892424 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 341.0814951771 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001820 0.000312 0.001575 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540781274310E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000002917 -0.000001737 0.000003873 2 6 -0.000010521 0.000014244 0.000009038 3 6 0.000059995 0.000034632 -0.000034224 4 6 -0.000035327 0.000027377 0.000009280 5 6 -0.000006026 0.000003987 -0.000001635 6 6 -0.000007505 0.000000450 -0.000002923 7 1 0.000006865 0.000014407 0.000014947 8 1 -0.000000602 -0.000002174 -0.000002907 9 1 -0.000003228 -0.000003616 -0.000008049 10 6 -0.000024345 -0.000032732 0.000053785 11 6 0.000069074 -0.000012543 0.000072679 12 1 0.000000168 0.000002520 0.000002299 13 1 0.000005733 0.000001590 0.000005092 14 1 -0.000026087 -0.000024150 -0.000033220 15 8 0.000016145 -0.000029423 -0.000068196 16 16 -0.000037117 0.000021155 0.000002497 17 8 -0.000030235 -0.000019124 -0.000041114 18 1 0.000010635 -0.000019573 0.000007836 19 1 0.000009462 0.000024712 0.000010941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072679 RMS 0.000025935 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 0.000171845 RMS 0.000043931 Search for a saddle point. Step number 8 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08748 0.00411 0.00699 0.00879 0.01098 Eigenvalues --- 0.01623 0.01707 0.01922 0.02266 0.02285 Eigenvalues --- 0.02577 0.02700 0.02922 0.03042 0.03157 Eigenvalues --- 0.03599 0.06235 0.07683 0.07929 0.08506 Eigenvalues --- 0.09495 0.10291 0.10789 0.10944 0.11159 Eigenvalues --- 0.11250 0.13729 0.14840 0.15019 0.16493 Eigenvalues --- 0.19132 0.22722 0.24899 0.26267 0.26357 Eigenvalues --- 0.26818 0.27144 0.27500 0.28034 0.28073 Eigenvalues --- 0.29468 0.40574 0.41549 0.43176 0.45874 Eigenvalues --- 0.49470 0.58639 0.63818 0.66579 0.70553 Eigenvalues --- 0.83574 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.64524 -0.28395 0.26629 0.24715 -0.22657 R18 R7 D18 A28 A29 1 0.19663 0.14953 0.14628 -0.13878 -0.13546 RFO step: Lambda0=2.813786884D-07 Lambda=-1.32981869D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218279 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000669 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55871 0.00000 0.00000 0.00006 0.00006 2.55877 R2 2.73757 -0.00001 0.00000 -0.00009 -0.00009 2.73747 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76015 -0.00001 0.00000 -0.00010 -0.00010 2.76005 R5 2.05903 0.00000 0.00000 0.00002 0.00002 2.05905 R6 2.75979 0.00001 0.00000 -0.00031 -0.00031 2.75949 R7 2.59687 0.00005 0.00000 0.00031 0.00031 2.59717 R8 2.75840 0.00000 0.00000 -0.00011 -0.00011 2.75829 R9 2.58591 -0.00004 0.00000 0.00023 0.00023 2.58614 R10 2.55787 -0.00001 0.00000 0.00006 0.00006 2.55793 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04796 0.00001 0.00000 -0.00001 -0.00001 2.04795 R14 2.04597 0.00002 0.00000 0.00006 0.00006 2.04604 R15 2.04706 -0.00001 0.00000 0.00006 0.00006 2.04713 R16 3.97600 0.00007 0.00000 -0.00363 -0.00363 3.97237 R17 2.04954 -0.00001 0.00000 -0.00007 -0.00007 2.04947 R18 2.74352 0.00001 0.00000 0.00019 0.00019 2.74371 R19 4.07950 0.00003 0.00000 0.00144 0.00144 4.08095 R20 2.69452 0.00003 0.00000 0.00004 0.00004 2.69456 A1 2.10864 0.00000 0.00000 -0.00004 -0.00004 2.10861 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 A3 2.05357 0.00000 0.00000 0.00005 0.00005 2.05361 A4 2.12231 0.00001 0.00000 0.00001 0.00001 2.12232 A5 2.11820 -0.00001 0.00000 -0.00006 -0.00006 2.11813 A6 2.04268 0.00000 0.00000 0.00005 0.00005 2.04273 A7 2.05206 -0.00001 0.00000 0.00001 0.00001 2.05207 A8 2.10235 -0.00005 0.00000 -0.00016 -0.00016 2.10219 A9 2.12197 0.00006 0.00000 0.00013 0.00013 2.12210 A10 2.06080 -0.00001 0.00000 0.00009 0.00009 2.06090 A11 2.11244 0.00010 0.00000 -0.00001 -0.00001 2.11243 A12 2.10328 -0.00009 0.00000 -0.00014 -0.00014 2.10315 A13 2.12379 0.00001 0.00000 -0.00002 -0.00002 2.12376 A14 2.04139 -0.00001 0.00000 0.00004 0.00004 2.04143 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11794 A16 2.09829 0.00000 0.00000 -0.00004 -0.00004 2.09825 A17 2.05755 0.00000 0.00000 0.00004 0.00004 2.05759 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14333 -0.00001 0.00000 -0.00024 -0.00024 2.14309 A20 2.11797 -0.00001 0.00000 -0.00018 -0.00018 2.11779 A21 1.96283 0.00001 0.00000 0.00024 0.00024 1.96308 A22 2.13310 -0.00003 0.00000 -0.00030 -0.00030 2.13280 A23 1.70465 0.00017 0.00000 -0.00035 -0.00035 1.70430 A24 2.16398 0.00000 0.00000 0.00025 0.00025 2.16423 A25 1.74968 -0.00015 0.00000 -0.00181 -0.00181 1.74787 A26 1.97858 0.00003 0.00000 0.00004 0.00004 1.97862 A27 2.11756 0.00017 0.00000 0.00100 0.00100 2.11856 A28 1.98807 0.00012 0.00000 -0.00124 -0.00124 1.98683 A29 2.27691 -0.00001 0.00000 0.00017 0.00017 2.27708 D1 -0.01457 0.00001 0.00000 -0.00033 -0.00033 -0.01490 D2 3.12861 0.00001 0.00000 -0.00048 -0.00048 3.12813 D3 3.13232 0.00000 0.00000 -0.00012 -0.00012 3.13220 D4 -0.00769 0.00000 0.00000 -0.00026 -0.00026 -0.00795 D5 0.00194 -0.00001 0.00000 -0.00069 -0.00069 0.00125 D6 -3.13218 -0.00001 0.00000 -0.00077 -0.00077 -3.13295 D7 3.13844 0.00000 0.00000 -0.00090 -0.00090 3.13754 D8 0.00431 0.00000 0.00000 -0.00098 -0.00098 0.00333 D9 0.00231 0.00001 0.00000 0.00143 0.00143 0.00374 D10 3.02084 0.00003 0.00000 0.00122 0.00122 3.02205 D11 -3.14080 0.00000 0.00000 0.00156 0.00156 -3.13923 D12 -0.12228 0.00003 0.00000 0.00135 0.00135 -0.12092 D13 0.02122 -0.00002 0.00000 -0.00151 -0.00151 0.01970 D14 3.03960 -0.00001 0.00000 -0.00200 -0.00200 3.03761 D15 -2.99584 -0.00004 0.00000 -0.00128 -0.00128 -2.99712 D16 0.02255 -0.00003 0.00000 -0.00176 -0.00176 0.02078 D17 2.79875 -0.00002 0.00000 -0.00033 -0.00033 2.79842 D18 0.04706 0.00000 0.00000 0.00018 0.00018 0.04725 D19 -0.47092 0.00000 0.00000 -0.00056 -0.00056 -0.47148 D20 3.06058 0.00002 0.00000 -0.00005 -0.00005 3.06053 D21 -0.03443 0.00002 0.00000 0.00057 0.00057 -0.03386 D22 3.11771 0.00001 0.00000 0.00084 0.00084 3.11854 D23 -3.05349 0.00000 0.00000 0.00104 0.00104 -3.05245 D24 0.09864 -0.00001 0.00000 0.00131 0.00131 0.09996 D25 -2.90757 -0.00003 0.00000 0.00239 0.00239 -2.90518 D26 -1.03516 -0.00011 0.00000 -0.00018 -0.00018 -1.03533 D27 0.37434 -0.00001 0.00000 0.00246 0.00246 0.37679 D28 0.10783 -0.00001 0.00000 0.00191 0.00191 0.10974 D29 1.98025 -0.00009 0.00000 -0.00066 -0.00066 1.97959 D30 -2.89345 0.00000 0.00000 0.00197 0.00197 -2.89148 D31 0.02304 0.00000 0.00000 0.00055 0.00055 0.02360 D32 -3.12632 0.00000 0.00000 0.00063 0.00063 -3.12569 D33 -3.12955 0.00000 0.00000 0.00027 0.00027 -3.12928 D34 0.00428 0.00000 0.00000 0.00035 0.00035 0.00463 D35 0.69342 0.00003 0.00000 0.00488 0.00488 0.69830 D36 2.87196 0.00001 0.00000 0.00393 0.00393 2.87590 D37 -1.77635 -0.00003 0.00000 -0.00643 -0.00643 -1.78278 D38 -2.33996 -0.00005 0.00000 -0.00583 -0.00583 -2.34579 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011879 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-5.242436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548967 -1.096340 -0.287177 2 6 0 1.480623 -1.384406 0.493266 3 6 0 0.513005 -0.359090 0.874936 4 6 0 0.734064 0.996755 0.379789 5 6 0 1.888422 1.234018 -0.481409 6 6 0 2.760658 0.245814 -0.789447 7 1 0 -1.217843 0.014682 2.116322 8 1 0 3.275095 -1.860778 -0.564157 9 1 0 1.306034 -2.393406 0.865652 10 6 0 -0.635027 -0.701213 1.548622 11 6 0 -0.189046 1.984563 0.591863 12 1 0 2.023699 2.248046 -0.858709 13 1 0 3.630017 0.422317 -1.419055 14 1 0 -0.156702 2.928462 0.061267 15 8 0 -1.809652 1.067067 -0.383125 16 16 0 -2.059561 -0.357622 -0.257258 17 8 0 -1.788616 -1.427965 -1.159557 18 1 0 -0.828398 -1.723333 1.848878 19 1 0 -0.935082 1.958719 1.378612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354043 0.000000 3 C 2.457476 1.460558 0.000000 4 C 2.849520 2.498030 1.460258 0.000000 5 C 2.429941 2.823550 2.503884 1.459623 0.000000 6 C 1.448608 2.437511 2.861472 2.457256 1.353598 7 H 4.604350 3.445791 2.162540 2.791049 4.228933 8 H 1.090113 2.136634 3.457629 3.938702 3.392266 9 H 2.134544 1.089603 2.183443 3.472233 3.913049 10 C 3.696499 2.460997 1.374365 2.474607 3.772790 11 C 4.214426 3.761312 2.462867 1.368529 2.455831 12 H 3.433290 3.913755 3.476332 2.182377 1.090371 13 H 2.180857 3.397222 3.948260 3.457219 2.138034 14 H 4.862211 4.633389 3.452327 2.150910 2.710752 15 O 4.866940 4.195676 3.001896 2.656590 3.703146 16 S 4.667455 3.761712 2.810687 3.169307 4.262644 17 O 4.436852 3.663557 3.252555 3.822665 4.589842 18 H 4.045052 2.698913 2.146878 3.463869 4.642981 19 H 4.924108 4.218525 2.779008 2.170039 3.457896 6 7 8 9 10 6 C 0.000000 7 H 4.932077 0.000000 8 H 2.180168 5.557771 0.000000 9 H 3.438134 3.705808 2.491034 0.000000 10 C 4.230143 1.083726 4.593200 2.664148 0.000000 11 C 3.692156 2.694964 5.303141 4.634311 2.885773 12 H 2.134676 4.934199 4.305252 5.003154 4.643512 13 H 1.087816 6.013884 2.463604 4.306864 5.316016 14 H 4.053555 3.720133 5.924965 5.577536 3.951653 15 O 4.661254 2.775786 5.870239 4.820977 2.870228 16 S 4.886909 2.545777 5.550876 4.090547 2.325630 17 O 4.861524 3.624692 5.116933 3.822357 3.032024 18 H 4.870279 1.801080 4.762383 2.443671 1.082716 19 H 4.614436 2.098440 6.007371 4.922065 2.682196 11 12 13 14 15 11 C 0.000000 12 H 2.658913 0.000000 13 H 4.590168 2.495502 0.000000 14 H 1.083293 2.462412 4.776124 0.000000 15 O 2.102086 4.039242 5.574841 2.528739 0.000000 16 S 3.115392 4.881011 5.859128 3.810601 1.451908 17 O 4.155893 5.304462 5.731707 4.809575 2.613135 18 H 3.967033 5.589038 5.929643 5.028511 3.705541 19 H 1.084533 3.720712 5.570242 1.811539 2.159545 16 17 18 19 16 S 0.000000 17 O 1.425899 0.000000 18 H 2.795843 3.171741 0.000000 19 H 3.050567 4.317459 3.713494 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 2.515341 -1.171521 -0.231400 2 6 0 1.427218 -1.402366 0.540696 3 6 0 0.489565 -0.335305 0.880427 4 6 0 0.763049 0.998377 0.352365 5 6 0 1.936530 1.173391 -0.497819 6 6 0 2.779100 0.148601 -0.766353 7 1 0 -1.244656 0.129761 2.085737 8 1 0 3.219021 -1.967032 -0.477047 9 1 0 1.213568 -2.394430 0.937428 10 6 0 -0.678543 -0.620417 1.546096 11 6 0 -0.129050 2.021846 0.524241 12 1 0 2.111132 2.171656 -0.900176 13 1 0 3.662524 0.278744 -1.387617 14 1 0 -0.057563 2.949290 -0.030971 15 8 0 -1.766076 1.132607 -0.449497 16 16 0 -2.065618 -0.278985 -0.289116 17 8 0 -1.818508 -1.382023 -1.158273 18 1 0 -0.910410 -1.626933 1.870807 19 1 0 -0.886320 2.042403 1.300341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577855 0.8107519 0.6887952 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 341.0654737733 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000160 0.000558 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825385639E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000002046 0.000001694 -0.000006029 2 6 -0.000001482 0.000000435 0.000001897 3 6 -0.000003374 -0.000000261 0.000011595 4 6 0.000015698 -0.000016440 0.000002878 5 6 -0.000005345 0.000004142 0.000004527 6 6 0.000003870 -0.000004070 0.000002830 7 1 0.000004276 -0.000007101 0.000002492 8 1 0.000000702 0.000000105 0.000001724 9 1 0.000004991 0.000001872 0.000006126 10 6 -0.000027176 0.000010463 -0.000054139 11 6 -0.000047870 -0.000023355 -0.000043260 12 1 -0.000000085 -0.000000566 -0.000001500 13 1 -0.000002360 -0.000000391 -0.000002827 14 1 0.000007026 0.000005466 0.000009935 15 8 0.000012142 0.000035431 0.000017860 16 16 0.000024496 -0.000018605 0.000020558 17 8 0.000006973 0.000005404 0.000010295 18 1 0.000000979 0.000008147 0.000003453 19 1 0.000008585 -0.000002367 0.000011587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054139 RMS 0.000015229 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 0.000083986 RMS 0.000021527 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07192 0.00562 0.00588 0.00875 0.01090 Eigenvalues --- 0.01590 0.01673 0.01783 0.02211 0.02286 Eigenvalues --- 0.02447 0.02698 0.02920 0.03042 0.03127 Eigenvalues --- 0.03584 0.06196 0.07646 0.07916 0.08505 Eigenvalues --- 0.09490 0.10290 0.10789 0.10943 0.11158 Eigenvalues --- 0.11250 0.13729 0.14840 0.15018 0.16494 Eigenvalues --- 0.19120 0.22800 0.24949 0.26267 0.26358 Eigenvalues --- 0.26818 0.27142 0.27501 0.28044 0.28076 Eigenvalues --- 0.29459 0.40583 0.41570 0.43206 0.45872 Eigenvalues --- 0.49535 0.58895 0.63818 0.66587 0.70566 Eigenvalues --- 0.84175 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.62785 -0.30425 0.27070 0.26266 -0.24856 R18 D18 A28 R7 A29 1 0.19434 0.17655 -0.16089 0.15046 -0.14518 RFO step: Lambda0=1.617865324D-07 Lambda=-1.61524343D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070633 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55877 0.00000 0.00000 -0.00004 -0.00004 2.55873 R2 2.73747 0.00000 0.00000 0.00006 0.00006 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76005 0.00000 0.00000 0.00006 0.00006 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75949 -0.00002 0.00000 0.00014 0.00014 2.75963 R7 2.59717 -0.00001 0.00000 -0.00016 -0.00016 2.59702 R8 2.75829 -0.00001 0.00000 0.00007 0.00007 2.75835 R9 2.58614 0.00000 0.00000 -0.00016 -0.00016 2.58598 R10 2.55793 0.00001 0.00000 -0.00004 -0.00004 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R14 2.04604 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R15 2.04713 0.00000 0.00000 -0.00003 -0.00003 2.04710 R16 3.97237 -0.00006 0.00000 0.00148 0.00148 3.97385 R17 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R18 2.74371 0.00001 0.00000 -0.00016 -0.00016 2.74355 R19 4.08095 -0.00001 0.00000 0.00033 0.00033 4.08128 R20 2.69456 -0.00001 0.00000 -0.00005 -0.00005 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05361 0.00000 0.00000 -0.00002 -0.00002 2.05359 A4 2.12232 -0.00001 0.00000 0.00001 0.00001 2.12233 A5 2.11813 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04273 0.00000 0.00000 -0.00002 -0.00002 2.04271 A7 2.05207 0.00000 0.00000 -0.00002 -0.00002 2.05205 A8 2.10219 0.00002 0.00000 0.00004 0.00004 2.10223 A9 2.12210 -0.00003 0.00000 -0.00002 -0.00002 2.12208 A10 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06086 A11 2.11243 -0.00005 0.00000 0.00003 0.00003 2.11246 A12 2.10315 0.00004 0.00000 0.00001 0.00001 2.10316 A13 2.12376 -0.00001 0.00000 0.00001 0.00001 2.12377 A14 2.04143 0.00000 0.00000 -0.00002 -0.00002 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11795 A16 2.09825 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05759 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A19 2.14309 0.00000 0.00000 0.00010 0.00010 2.14319 A20 2.11779 0.00000 0.00000 0.00007 0.00007 2.11786 A21 1.96308 0.00000 0.00000 -0.00007 -0.00007 1.96301 A22 2.13280 0.00001 0.00000 0.00011 0.00011 2.13291 A23 1.70430 -0.00008 0.00000 0.00003 0.00003 1.70433 A24 2.16423 0.00000 0.00000 -0.00006 -0.00006 2.16417 A25 1.74787 0.00007 0.00000 0.00025 0.00025 1.74812 A26 1.97862 -0.00001 0.00000 -0.00002 -0.00002 1.97860 A27 2.11856 -0.00008 0.00000 -0.00030 -0.00030 2.11826 A28 1.98683 -0.00006 0.00000 0.00025 0.00025 1.98708 A29 2.27708 0.00000 0.00000 0.00008 0.00008 2.27715 D1 -0.01490 0.00000 0.00000 0.00014 0.00014 -0.01476 D2 3.12813 -0.00001 0.00000 0.00022 0.00022 3.12836 D3 3.13220 0.00000 0.00000 0.00004 0.00004 3.13225 D4 -0.00795 0.00000 0.00000 0.00012 0.00012 -0.00782 D5 0.00125 0.00001 0.00000 0.00031 0.00031 0.00156 D6 -3.13295 0.00001 0.00000 0.00031 0.00031 -3.13264 D7 3.13754 0.00000 0.00000 0.00040 0.00040 3.13794 D8 0.00333 0.00000 0.00000 0.00041 0.00041 0.00374 D9 0.00374 -0.00001 0.00000 -0.00067 -0.00067 0.00307 D10 3.02205 -0.00002 0.00000 -0.00060 -0.00060 3.02145 D11 -3.13923 0.00000 0.00000 -0.00074 -0.00074 -3.13998 D12 -0.12092 -0.00002 0.00000 -0.00068 -0.00068 -0.12160 D13 0.01970 0.00001 0.00000 0.00074 0.00074 0.02045 D14 3.03761 0.00001 0.00000 0.00083 0.00083 3.03843 D15 -2.99712 0.00003 0.00000 0.00068 0.00068 -2.99644 D16 0.02078 0.00002 0.00000 0.00076 0.00076 0.02154 D17 2.79842 0.00000 0.00000 0.00019 0.00019 2.79861 D18 0.04725 0.00001 0.00000 -0.00015 -0.00015 0.04710 D19 -0.47148 -0.00001 0.00000 0.00026 0.00026 -0.47122 D20 3.06053 0.00000 0.00000 -0.00008 -0.00008 3.06045 D21 -0.03386 -0.00001 0.00000 -0.00033 -0.00033 -0.03419 D22 3.11854 -0.00001 0.00000 -0.00043 -0.00043 3.11812 D23 -3.05245 0.00000 0.00000 -0.00042 -0.00042 -3.05286 D24 0.09996 0.00000 0.00000 -0.00051 -0.00051 0.09945 D25 -2.90518 0.00002 0.00000 -0.00061 -0.00061 -2.90579 D26 -1.03533 0.00005 0.00000 -0.00025 -0.00025 -1.03558 D27 0.37679 0.00002 0.00000 -0.00083 -0.00083 0.37597 D28 0.10974 0.00001 0.00000 -0.00053 -0.00053 0.10921 D29 1.97959 0.00004 0.00000 -0.00017 -0.00017 1.97942 D30 -2.89148 0.00001 0.00000 -0.00074 -0.00074 -2.89222 D31 0.02360 0.00000 0.00000 -0.00020 -0.00020 0.02340 D32 -3.12569 0.00000 0.00000 -0.00021 -0.00021 -3.12589 D33 -3.12928 0.00000 0.00000 -0.00010 -0.00010 -3.12938 D34 0.00463 0.00000 0.00000 -0.00011 -0.00011 0.00452 D35 0.69830 -0.00001 0.00000 -0.00109 -0.00109 0.69721 D36 2.87590 0.00000 0.00000 -0.00090 -0.00090 2.87500 D37 -1.78278 0.00001 0.00000 0.00131 0.00131 -1.78148 D38 -2.34579 0.00002 0.00000 0.00128 0.00128 -2.34451 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002252 0.001800 NO RMS Displacement 0.000706 0.001200 YES Predicted change in Energy= 1.315722D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549022 -1.096405 -0.286948 2 6 0 1.480913 -1.384386 0.493815 3 6 0 0.513002 -0.359161 0.875099 4 6 0 0.734034 0.996729 0.379850 5 6 0 1.888128 1.233824 -0.481808 6 6 0 2.760313 0.245605 -0.789854 7 1 0 -1.218320 0.014545 2.115813 8 1 0 3.275334 -1.860762 -0.563671 9 1 0 1.306738 -2.393218 0.866844 10 6 0 -0.635092 -0.701313 1.548497 11 6 0 -0.188756 1.984628 0.592335 12 1 0 2.023158 2.247742 -0.859494 13 1 0 3.629356 0.421942 -1.419947 14 1 0 -0.156268 2.928764 0.062197 15 8 0 -1.810458 1.067333 -0.382713 16 16 0 -2.059513 -0.357509 -0.257857 17 8 0 -1.787518 -1.427171 -1.160606 18 1 0 -0.828531 -1.723401 1.848774 19 1 0 -0.934889 1.958504 1.378985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849563 2.498105 1.460331 0.000000 5 C 2.429962 2.823595 2.503951 1.459658 0.000000 6 C 1.448638 2.437528 2.861506 2.457275 1.353579 7 H 4.604382 3.445830 2.162522 2.791046 4.228982 8 H 1.090113 2.136622 3.457649 3.938742 3.392271 9 H 2.134532 1.089600 2.183454 3.472304 3.913094 10 C 3.696422 2.460980 1.374282 2.474588 3.772735 11 C 4.214420 3.761351 2.462878 1.368443 2.455797 12 H 3.433317 3.913800 3.476396 2.182395 1.090372 13 H 2.180869 3.397222 3.948293 3.457244 2.138020 14 H 4.862354 4.633565 3.452417 2.150884 2.710778 15 O 4.867854 4.196707 3.002573 2.657241 3.703658 16 S 4.667484 3.762194 2.810947 3.169312 4.262202 17 O 4.436019 3.663548 3.252250 3.821848 4.588250 18 H 4.045033 2.698958 2.146835 3.463878 4.642954 19 H 4.923966 4.218358 2.778824 2.169928 3.457909 6 7 8 9 10 6 C 0.000000 7 H 4.932120 0.000000 8 H 2.180180 5.557817 0.000000 9 H 3.438156 3.705828 2.491034 0.000000 10 C 4.230049 1.083723 4.593147 2.664188 0.000000 11 C 3.692108 2.694849 5.303140 4.634371 2.885782 12 H 2.134667 4.934247 4.305260 5.003200 4.643451 13 H 1.087818 6.013945 2.463591 4.306866 5.315908 14 H 4.053613 3.719941 5.925129 5.577754 3.951685 15 O 4.661861 2.775180 5.871266 4.822211 2.870395 16 S 4.886460 2.545651 5.551025 4.091541 2.325960 17 O 4.859877 3.624563 5.116327 3.823378 3.032193 18 H 4.870230 1.801028 4.762401 2.443812 1.082704 19 H 4.614369 2.098148 6.007219 4.921856 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590125 2.495501 0.000000 14 H 1.083279 2.462357 4.776175 0.000000 15 O 2.102871 4.039468 5.575299 2.529668 0.000000 16 S 3.115793 4.880318 5.858432 3.811085 1.451823 17 O 4.155625 5.302538 5.729660 4.809407 2.613081 18 H 3.967043 5.588991 5.929569 5.028562 3.705659 19 H 1.084534 3.720818 5.570222 1.811515 2.159720 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 2.796224 3.172346 0.000000 19 H 3.050893 4.317325 3.713279 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 2.515695 -1.170898 -0.231200 2 6 0 1.427954 -1.401927 0.541344 3 6 0 0.489718 -0.335217 0.880694 4 6 0 0.762718 0.998549 0.352392 5 6 0 1.935797 1.173680 -0.498382 6 6 0 2.778603 0.149113 -0.766925 7 1 0 -1.244991 0.129350 2.085462 8 1 0 3.219777 -1.966132 -0.476594 9 1 0 1.215057 -2.393851 0.938822 10 6 0 -0.678296 -0.620665 1.546214 11 6 0 -0.129360 2.021851 0.524687 12 1 0 2.109808 2.171853 -0.901224 13 1 0 3.661610 0.279307 -1.388772 14 1 0 -0.058066 2.949516 -0.030155 15 8 0 -1.767299 1.132267 -0.448897 16 16 0 -2.065530 -0.279611 -0.289365 17 8 0 -1.817092 -1.382012 -1.158909 18 1 0 -0.909890 -1.627191 1.871050 19 1 0 -0.886664 2.041961 1.300768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575333 0.8107366 0.6888673 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 341.0622045800 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000006 -0.000150 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825024177E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-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 0.000000829 0.000001310 -0.000001343 2 6 -0.000001470 0.000000601 0.000000803 3 6 -0.000000969 0.000001135 -0.000000308 4 6 0.000007877 -0.000008779 -0.000003837 5 6 -0.000001797 0.000001220 0.000003071 6 6 0.000000855 -0.000002611 -0.000000353 7 1 0.000001680 -0.000000478 0.000001234 8 1 -0.000000103 0.000000009 -0.000000057 9 1 0.000000596 0.000000261 0.000000664 10 6 -0.000005554 0.000001865 -0.000006277 11 6 -0.000009694 0.000001501 -0.000003807 12 1 0.000000449 0.000000100 0.000000535 13 1 -0.000000165 -0.000000022 -0.000000057 14 1 0.000001171 0.000002353 0.000001721 15 8 -0.000001171 0.000007551 -0.000004476 16 16 0.000005250 -0.000009133 0.000004200 17 8 -0.000000501 0.000001184 0.000001118 18 1 0.000001090 0.000000970 0.000001300 19 1 0.000001627 0.000000962 0.000005868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009694 RMS 0.000003344 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 0.000014800 RMS 0.000003580 Search for a saddle point. Step number 10 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06809 0.00412 0.00590 0.00858 0.01085 Eigenvalues --- 0.01612 0.01693 0.01871 0.02239 0.02289 Eigenvalues --- 0.02501 0.02698 0.02938 0.03043 0.03120 Eigenvalues --- 0.03572 0.06209 0.07617 0.07920 0.08504 Eigenvalues --- 0.09488 0.10290 0.10790 0.10944 0.11158 Eigenvalues --- 0.11250 0.13734 0.14840 0.15019 0.16494 Eigenvalues --- 0.19118 0.22919 0.25070 0.26267 0.26359 Eigenvalues --- 0.26822 0.27144 0.27501 0.28051 0.28085 Eigenvalues --- 0.29504 0.40595 0.41576 0.43251 0.45881 Eigenvalues --- 0.49552 0.59027 0.63818 0.66601 0.70577 Eigenvalues --- 0.84522 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.63268 -0.30566 0.28433 0.26611 -0.24896 R18 D18 R7 A28 A29 1 0.18653 0.16711 0.14617 -0.14439 -0.14058 RFO step: Lambda0=3.739364277D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007644 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75964 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59700 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00001 0.00000 -0.00001 -0.00001 2.58597 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97385 -0.00001 0.00000 0.00035 0.00035 3.97420 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 -0.00001 -0.00001 2.74354 R19 4.08128 0.00000 0.00000 0.00029 0.00029 4.08157 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10225 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06086 A11 2.11246 -0.00001 0.00000 -0.00002 -0.00002 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70433 -0.00001 0.00000 -0.00006 -0.00006 1.70427 A24 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16415 A25 1.74812 0.00001 0.00000 0.00009 0.00009 1.74821 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A27 2.11826 -0.00001 0.00000 -0.00010 -0.00010 2.11816 A28 1.98708 -0.00001 0.00000 -0.00011 -0.00011 1.98697 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.01476 0.00000 0.00000 0.00005 0.00005 -0.01471 D2 3.12836 0.00000 0.00000 0.00006 0.00006 3.12842 D3 3.13225 0.00000 0.00000 0.00003 0.00003 3.13227 D4 -0.00782 0.00000 0.00000 0.00004 0.00004 -0.00778 D5 0.00156 0.00000 0.00000 0.00001 0.00001 0.00157 D6 -3.13264 0.00000 0.00000 -0.00001 -0.00001 -3.13265 D7 3.13794 0.00000 0.00000 0.00003 0.00003 3.13797 D8 0.00374 0.00000 0.00000 0.00002 0.00002 0.00376 D9 0.00307 0.00000 0.00000 -0.00006 -0.00006 0.00302 D10 3.02145 0.00000 0.00000 -0.00003 -0.00003 3.02142 D11 -3.13998 0.00000 0.00000 -0.00007 -0.00007 -3.14005 D12 -0.12160 0.00000 0.00000 -0.00005 -0.00005 -0.12165 D13 0.02045 0.00000 0.00000 0.00001 0.00001 0.02046 D14 3.03843 0.00000 0.00000 0.00006 0.00006 3.03849 D15 -2.99644 0.00000 0.00000 -0.00002 -0.00002 -2.99646 D16 0.02154 0.00000 0.00000 0.00003 0.00003 0.02158 D17 2.79861 0.00000 0.00000 0.00001 0.00001 2.79863 D18 0.04710 0.00000 0.00000 0.00005 0.00005 0.04715 D19 -0.47122 0.00000 0.00000 0.00004 0.00004 -0.47118 D20 3.06045 0.00000 0.00000 0.00008 0.00008 3.06053 D21 -0.03419 0.00000 0.00000 0.00005 0.00005 -0.03414 D22 3.11812 0.00000 0.00000 0.00004 0.00004 3.11816 D23 -3.05286 0.00000 0.00000 0.00000 0.00000 -3.05286 D24 0.09945 0.00000 0.00000 -0.00001 -0.00001 0.09944 D25 -2.90579 0.00000 0.00000 -0.00014 -0.00014 -2.90593 D26 -1.03558 0.00001 0.00000 -0.00006 -0.00006 -1.03564 D27 0.37597 0.00000 0.00000 -0.00011 -0.00011 0.37585 D28 0.10921 0.00000 0.00000 -0.00009 -0.00009 0.10912 D29 1.97942 0.00001 0.00000 -0.00001 -0.00001 1.97941 D30 -2.89222 0.00000 0.00000 -0.00006 -0.00006 -2.89228 D31 0.02340 0.00000 0.00000 -0.00006 -0.00006 0.02334 D32 -3.12589 0.00000 0.00000 -0.00004 -0.00004 -3.12593 D33 -3.12938 0.00000 0.00000 -0.00005 -0.00005 -3.12943 D34 0.00452 0.00000 0.00000 -0.00003 -0.00003 0.00448 D35 0.69721 0.00000 0.00000 0.00006 0.00006 0.69728 D36 2.87500 0.00000 0.00000 0.00010 0.00010 2.87510 D37 -1.78148 0.00000 0.00000 -0.00006 -0.00006 -1.78153 D38 -2.34451 0.00000 0.00000 0.00002 0.00002 -2.34449 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.244972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5864 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0349 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2066 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6507 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.998 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1599 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3653 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3673 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.851 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8456 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2417 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4645 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0892 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4871 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7907 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9075 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1716 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0894 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6834 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2344 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3488 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.6986 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.999 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3509 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9592 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6549 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6979 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4894 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3343 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5412 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2574 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4124 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.712 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1004 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3003 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2587 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9473 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7254 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0711 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.3306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.549022 -1.096405 -0.286948 2 6 0 1.480913 -1.384386 0.493815 3 6 0 0.513002 -0.359161 0.875099 4 6 0 0.734034 0.996729 0.379850 5 6 0 1.888128 1.233824 -0.481808 6 6 0 2.760313 0.245605 -0.789854 7 1 0 -1.218320 0.014545 2.115813 8 1 0 3.275334 -1.860762 -0.563671 9 1 0 1.306738 -2.393218 0.866844 10 6 0 -0.635092 -0.701313 1.548497 11 6 0 -0.188756 1.984628 0.592335 12 1 0 2.023158 2.247742 -0.859494 13 1 0 3.629356 0.421942 -1.419947 14 1 0 -0.156268 2.928764 0.062197 15 8 0 -1.810458 1.067333 -0.382713 16 16 0 -2.059513 -0.357509 -0.257857 17 8 0 -1.787518 -1.427171 -1.160606 18 1 0 -0.828531 -1.723401 1.848774 19 1 0 -0.934889 1.958504 1.378985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849563 2.498105 1.460331 0.000000 5 C 2.429962 2.823595 2.503951 1.459658 0.000000 6 C 1.448638 2.437528 2.861506 2.457275 1.353579 7 H 4.604382 3.445830 2.162522 2.791046 4.228982 8 H 1.090113 2.136622 3.457649 3.938742 3.392271 9 H 2.134532 1.089600 2.183454 3.472304 3.913094 10 C 3.696422 2.460980 1.374282 2.474588 3.772735 11 C 4.214420 3.761351 2.462878 1.368443 2.455797 12 H 3.433317 3.913800 3.476396 2.182395 1.090372 13 H 2.180869 3.397222 3.948293 3.457244 2.138020 14 H 4.862354 4.633565 3.452417 2.150884 2.710778 15 O 4.867854 4.196707 3.002573 2.657241 3.703658 16 S 4.667484 3.762194 2.810947 3.169312 4.262202 17 O 4.436019 3.663548 3.252250 3.821848 4.588250 18 H 4.045033 2.698958 2.146835 3.463878 4.642954 19 H 4.923966 4.218358 2.778824 2.169928 3.457909 6 7 8 9 10 6 C 0.000000 7 H 4.932120 0.000000 8 H 2.180180 5.557817 0.000000 9 H 3.438156 3.705828 2.491034 0.000000 10 C 4.230049 1.083723 4.593147 2.664188 0.000000 11 C 3.692108 2.694849 5.303140 4.634371 2.885782 12 H 2.134667 4.934247 4.305260 5.003200 4.643451 13 H 1.087818 6.013945 2.463591 4.306866 5.315908 14 H 4.053613 3.719941 5.925129 5.577754 3.951685 15 O 4.661861 2.775180 5.871266 4.822211 2.870395 16 S 4.886460 2.545651 5.551025 4.091541 2.325960 17 O 4.859877 3.624563 5.116327 3.823378 3.032193 18 H 4.870230 1.801028 4.762401 2.443812 1.082704 19 H 4.614369 2.098148 6.007219 4.921856 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590125 2.495501 0.000000 14 H 1.083279 2.462357 4.776175 0.000000 15 O 2.102871 4.039468 5.575299 2.529668 0.000000 16 S 3.115793 4.880318 5.858432 3.811085 1.451823 17 O 4.155625 5.302538 5.729660 4.809407 2.613081 18 H 3.967043 5.588991 5.929569 5.028562 3.705659 19 H 1.084534 3.720818 5.570222 1.811515 2.159720 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 2.796224 3.172346 0.000000 19 H 3.050893 4.317325 3.713279 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 2.515695 -1.170898 -0.231200 2 6 0 1.427954 -1.401927 0.541344 3 6 0 0.489718 -0.335217 0.880694 4 6 0 0.762718 0.998549 0.352392 5 6 0 1.935797 1.173680 -0.498382 6 6 0 2.778603 0.149113 -0.766925 7 1 0 -1.244991 0.129350 2.085462 8 1 0 3.219777 -1.966132 -0.476594 9 1 0 1.215057 -2.393851 0.938822 10 6 0 -0.678296 -0.620665 1.546214 11 6 0 -0.129360 2.021851 0.524687 12 1 0 2.109808 2.171853 -0.901224 13 1 0 3.661610 0.279307 -1.388772 14 1 0 -0.058066 2.949516 -0.030155 15 8 0 -1.767299 1.132267 -0.448897 16 16 0 -2.065530 -0.279611 -0.289365 17 8 0 -1.817092 -1.382012 -1.158909 18 1 0 -0.909890 -1.627191 1.871050 19 1 0 -0.886664 2.041961 1.300768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575333 0.8107366 0.6888673 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -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 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28016 -0.16940 0.37493 -0.15795 2 1PX -0.00948 -0.07614 0.03874 -0.01537 0.08769 3 1PY 0.00541 0.07246 -0.03902 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30295 -0.16237 0.15003 -0.36707 6 1PX -0.01453 0.00724 -0.01903 0.15422 0.04003 7 1PY 0.01570 0.10459 -0.04558 -0.00650 -0.01963 8 1PZ 0.00064 -0.03299 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09722 0.38043 -0.12685 -0.27197 -0.30999 10 1PX -0.03425 0.03684 -0.04714 0.15042 0.04023 11 1PY 0.00677 0.03571 0.01150 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06816 0.38380 -0.10978 -0.27893 0.29205 14 1PX -0.02353 0.01061 -0.04870 0.16612 0.03749 15 1PY -0.01770 -0.05939 0.03624 -0.04587 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02353 0.30722 -0.15153 0.14485 0.38240 18 1PX -0.01036 -0.03228 -0.00478 0.13182 -0.03104 19 1PY -0.00767 -0.09032 0.05330 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01745 21 6 C 1S 0.01504 0.27691 -0.16407 0.36624 0.17676 22 1PX -0.00850 -0.09259 0.04631 -0.03901 -0.04930 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00801 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08043 -0.05201 0.14334 -0.06410 27 9 H 1S 0.01326 0.09188 -0.05034 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02670 -0.30866 -0.30689 29 1PX -0.00116 0.08343 -0.03500 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01515 -0.05435 0.02752 31 1PZ -0.04585 -0.04853 0.01272 0.04140 0.04129 32 11 C 1S 0.04406 0.20569 -0.00367 -0.33849 0.31397 33 1PX -0.00053 0.05322 -0.03964 -0.04411 0.08909 34 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03168 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04008 36 12 H 1S 0.00664 0.09596 -0.04542 0.03480 0.17745 37 13 H 1S 0.00299 0.07871 -0.04976 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00176 -0.11760 0.14625 39 15 O 1S 0.39513 0.16932 0.59363 0.15446 0.03067 40 1PX -0.02486 0.01491 -0.04288 -0.05876 0.02199 41 1PY -0.23577 -0.03176 -0.17856 -0.06509 0.01467 42 1PZ 0.00744 0.03344 0.04026 -0.03087 0.00264 43 16 S 1S 0.62512 -0.05899 0.05842 0.03922 -0.00587 44 1PX 0.12197 0.02339 0.01399 -0.03445 -0.01738 45 1PY 0.01081 0.16732 0.42116 0.08142 -0.00053 46 1PZ -0.18347 0.09982 0.09837 -0.05422 -0.04740 47 1D 0 -0.02558 -0.00854 -0.03373 -0.01125 -0.00118 48 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 49 1D-1 0.04963 -0.02977 -0.05368 -0.00610 0.00755 50 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 51 1D-2 0.00389 0.01390 0.03385 0.00481 0.00161 52 17 O 1S 0.47507 -0.28199 -0.47888 -0.02378 0.05897 53 1PX -0.02956 0.02665 0.03268 -0.00838 -0.00905 54 1PY 0.22480 -0.07529 -0.09052 0.00981 0.01409 55 1PZ 0.14909 -0.05984 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.03501 0.05693 -0.01692 -0.10551 -0.14019 57 19 H 1S 0.02620 0.08192 0.01763 -0.15045 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27568 0.10344 -0.14673 0.19184 2 1PX -0.08463 0.16802 0.14114 -0.00150 0.04887 3 1PY -0.14294 0.05063 0.14544 0.10890 -0.12683 4 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04898 -0.12705 6 1PX 0.16266 0.12119 0.01988 -0.15537 0.18489 7 1PY -0.05310 -0.07508 0.18804 0.06584 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09163 -0.09874 9 3 C 1S -0.13618 -0.18339 0.20361 0.16175 -0.13088 10 1PX 0.14825 -0.22228 0.01401 0.04674 -0.09433 11 1PY 0.01979 -0.00033 0.30597 -0.09998 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02866 0.05403 13 4 C 1S 0.10886 -0.19992 0.21731 -0.14604 0.16046 14 1PX -0.13706 -0.17437 -0.10162 -0.08219 0.11980 15 1PY 0.14116 0.14447 -0.25720 -0.06330 0.03446 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08918 17 5 C 1S -0.30084 -0.17141 -0.28633 -0.07348 0.10649 18 1PX -0.13935 0.14441 -0.05281 0.15105 -0.18573 19 1PY 0.06895 -0.04312 -0.17302 -0.07632 0.08887 20 1PZ 0.07017 -0.08816 0.08590 -0.08114 0.10135 21 6 C 1S -0.26364 0.30221 0.10912 0.16769 -0.18834 22 1PX 0.03379 0.11957 0.06545 0.05361 -0.07108 23 1PY -0.20568 -0.15398 -0.22695 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05286 0.07415 25 7 H 1S -0.13516 0.20958 -0.07439 -0.10494 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11078 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02458 -0.06670 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16668 -0.10619 30 1PY 0.00326 0.02337 0.14303 -0.01675 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13810 32 11 C 1S 0.36729 0.27445 -0.15000 0.12074 -0.20913 33 1PX 0.01726 -0.09133 0.02570 -0.14436 0.10423 34 1PY -0.00272 0.05760 -0.17512 0.07429 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05753 37 13 H 1S -0.12725 0.19353 0.05821 0.12448 -0.15393 38 14 H 1S 0.16776 0.13580 -0.17390 0.08561 -0.13452 39 15 O 1S 0.05733 -0.05196 -0.03154 0.41806 0.29722 40 1PX 0.03523 0.04910 -0.00431 0.07436 0.01832 41 1PY 0.03717 0.03396 -0.03246 0.25310 0.15716 42 1PZ 0.00897 0.05786 -0.01114 -0.02184 -0.04154 43 16 S 1S -0.04024 0.03296 -0.00693 -0.41636 -0.31011 44 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00339 47 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06569 -0.01845 -0.00130 0.40034 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00760 -0.14191 -0.15211 55 1PZ -0.01140 0.02218 -0.01047 -0.13651 -0.11188 56 18 H 1S -0.14840 0.15593 -0.17932 -0.06041 0.15028 57 19 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16431 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 0.03727 -0.02565 0.18476 -0.01429 -0.02108 2 1PX 0.25918 -0.12187 0.10277 -0.04038 0.13823 3 1PY -0.22776 -0.24831 -0.12713 0.01216 -0.11628 4 1PZ -0.11134 0.14842 -0.04243 -0.07616 -0.02685 5 2 C 1S 0.00620 0.07845 -0.18115 0.00659 -0.00803 6 1PX -0.11176 0.19915 0.05140 -0.07880 -0.04876 7 1PY -0.22486 -0.20048 0.18749 -0.05287 -0.05407 8 1PZ 0.12768 -0.07264 -0.10219 -0.08091 0.08925 9 3 C 1S 0.10236 -0.02696 0.20188 -0.05862 0.02352 10 1PX -0.15139 -0.08172 -0.16005 -0.10868 0.12601 11 1PY -0.05271 0.27297 -0.03031 -0.07569 0.08707 12 1PZ 0.09880 -0.01192 0.05992 -0.20843 -0.02674 13 4 C 1S 0.09190 -0.02705 -0.21227 0.01084 0.06880 14 1PX -0.11644 -0.17189 0.10945 -0.11265 0.09375 15 1PY 0.15452 -0.16601 -0.14002 -0.01969 -0.13594 16 1PZ 0.02313 0.17009 -0.05929 -0.21459 0.02853 17 5 C 1S 0.00556 0.08366 0.17286 -0.01085 0.01848 18 1PX -0.00726 0.23842 0.00774 -0.08598 -0.04001 19 1PY 0.27422 0.02788 0.20118 -0.05545 0.01572 20 1PZ -0.07677 -0.16296 -0.07576 -0.05892 0.05473 21 6 C 1S 0.03859 -0.03063 -0.19098 0.01700 -0.01866 22 1PX 0.30360 -0.01606 -0.14046 -0.04007 0.10128 23 1PY -0.00763 0.30611 -0.03167 -0.03915 0.03066 24 1PZ -0.20126 -0.07351 0.09187 -0.05559 -0.04724 25 7 H 1S -0.18854 0.14149 -0.11889 -0.11849 0.02531 26 8 H 1S 0.25526 0.03186 0.21005 -0.02025 0.12016 27 9 H 1S 0.17605 0.10699 -0.24343 0.02851 0.06252 28 10 C 1S -0.06815 -0.05981 -0.02747 -0.04064 -0.01656 29 1PX 0.25319 -0.06636 0.26016 -0.09831 -0.07587 30 1PY -0.02639 0.32440 0.11957 -0.11921 -0.06327 31 1PZ -0.14569 -0.02014 -0.21399 -0.22730 0.09510 32 11 C 1S -0.06474 -0.05332 0.01707 -0.04893 -0.03256 33 1PX 0.22170 -0.17262 -0.20519 -0.07227 -0.13488 34 1PY -0.15023 -0.20806 0.29066 -0.13079 -0.00041 35 1PZ -0.09526 0.21578 -0.00985 -0.19774 0.06729 36 12 H 1S 0.18349 0.11602 0.24061 -0.03695 -0.00014 37 13 H 1S 0.25328 0.02635 -0.21267 0.00538 0.07161 38 14 H 1S -0.07233 -0.22059 0.18060 -0.03612 -0.04290 39 15 O 1S -0.01548 -0.02771 0.00330 0.09497 0.27027 40 1PX -0.02270 0.07673 0.04006 0.45802 -0.05682 41 1PY -0.06264 -0.00538 0.04543 0.12521 0.48179 42 1PZ -0.09601 0.13694 0.01596 0.15935 -0.00974 43 16 S 1S -0.03073 -0.00735 0.01928 0.00647 0.07336 44 1PX 0.00188 0.06361 0.04072 0.39722 -0.22154 45 1PY 0.03501 0.00449 -0.02762 -0.18224 -0.30995 46 1PZ -0.08733 0.08973 -0.00889 0.21491 -0.00510 47 1D 0 -0.00267 -0.00280 0.00172 -0.01161 0.01558 48 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 49 1D-1 -0.01246 0.01549 0.00857 0.01636 0.06066 50 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01038 51 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 52 17 O 1S -0.00679 0.05618 -0.05061 -0.08535 -0.25813 53 1PX 0.00313 0.04406 0.01648 0.29472 -0.30344 54 1PY 0.02290 -0.05165 0.05082 -0.00580 0.20708 55 1PZ -0.04024 0.00129 0.03783 0.26848 0.35890 56 18 H 1S -0.07795 -0.21223 -0.17338 0.02491 0.06889 57 19 H 1S -0.19354 0.16450 0.10399 -0.08801 0.09188 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03193 0.05398 -0.04949 0.00716 2 1PX 0.17869 -0.23995 -0.09814 -0.12996 0.09952 3 1PY -0.04141 0.11253 0.13241 0.02551 0.33998 4 1PZ -0.10193 0.12753 0.00215 0.02960 -0.01309 5 2 C 1S 0.02376 0.05968 -0.02715 0.05498 0.06996 6 1PX -0.18485 0.11682 0.03919 0.06127 -0.08356 7 1PY 0.06888 0.40581 0.02040 -0.12808 -0.03324 8 1PZ 0.10007 -0.17741 -0.07197 -0.05218 0.21987 9 3 C 1S 0.03931 0.04621 -0.03069 0.01776 -0.04983 10 1PX 0.21364 0.15736 -0.19043 -0.15520 0.01940 11 1PY -0.03504 -0.03193 -0.13921 0.07406 -0.14790 12 1PZ -0.14801 -0.08091 0.08457 0.01859 0.20635 13 4 C 1S 0.02346 -0.04402 -0.02539 -0.01000 -0.05467 14 1PX 0.17792 -0.17298 -0.15880 0.01770 0.13880 15 1PY -0.12353 0.06540 0.24167 -0.02057 0.22699 16 1PZ -0.05116 0.06958 0.03756 -0.13015 0.01361 17 5 C 1S 0.01947 -0.06579 0.01679 -0.06879 0.04245 18 1PX -0.14708 0.06084 0.08303 -0.07923 -0.08196 19 1PY 0.17229 0.40626 -0.01151 -0.10184 0.18469 20 1PZ 0.06742 -0.17331 -0.05851 0.00145 0.14733 21 6 C 1S -0.03619 -0.03056 0.01381 0.05909 0.02612 22 1PX 0.20461 0.23918 -0.18041 0.03968 0.03050 23 1PY -0.11154 -0.06664 -0.04196 0.00137 -0.28759 24 1PZ -0.09226 -0.14959 0.11778 -0.08937 0.20261 25 7 H 1S 0.07335 0.09713 -0.20747 0.17894 0.18922 26 8 H 1S 0.11426 -0.17797 -0.09181 -0.11136 -0.13534 27 9 H 1S 0.02139 -0.29555 -0.05240 0.08179 0.12640 28 10 C 1S -0.06369 0.02050 -0.01737 0.02973 -0.02586 29 1PX -0.20494 -0.13070 0.18685 0.00439 0.06033 30 1PY 0.00253 0.02105 -0.13434 0.43048 0.38981 31 1PZ 0.02512 0.09364 -0.20412 -0.08184 0.05960 32 11 C 1S -0.02745 -0.02141 0.01516 -0.03230 -0.04341 33 1PX -0.13819 0.11000 0.10617 0.15899 -0.01854 34 1PY 0.10658 -0.08604 -0.26425 0.25770 -0.12938 35 1PZ 0.09388 -0.08808 0.07898 -0.37963 0.16334 36 12 H 1S 0.09215 0.29313 0.02060 -0.10803 0.09915 37 13 H 1S 0.13020 0.17885 -0.15484 0.09506 -0.07940 38 14 H 1S 0.01228 -0.01756 -0.18781 0.29803 -0.17256 39 15 O 1S -0.08591 0.05093 0.05637 0.05410 0.03581 40 1PX -0.12506 0.02935 -0.23416 -0.11549 0.12702 41 1PY -0.12771 0.06867 0.09114 0.10286 0.05870 42 1PZ 0.40030 -0.05093 0.28488 0.05761 0.02351 43 16 S 1S 0.07593 -0.00170 0.08336 0.05281 -0.02534 44 1PX -0.04419 -0.00839 -0.24939 -0.12811 0.11597 45 1PY 0.07930 -0.05550 -0.06349 -0.05519 -0.05337 46 1PZ 0.34100 -0.00659 0.24277 0.13855 -0.02365 47 1D 0 -0.04885 0.00614 -0.04650 -0.01241 0.00823 48 1D+1 0.01744 -0.00050 0.03381 0.02080 -0.01474 49 1D-1 0.01014 0.00269 0.02948 0.00886 0.02580 50 1D+2 -0.04063 0.00252 -0.05451 -0.01553 0.00855 51 1D-2 0.00597 -0.00169 -0.00105 -0.00290 -0.00701 52 17 O 1S 0.20929 -0.04084 0.06791 0.02771 -0.06068 53 1PX 0.03614 -0.02998 -0.24965 -0.14105 0.10618 54 1PY -0.37231 0.03602 -0.27032 -0.14051 0.12737 55 1PZ 0.02253 0.05639 0.17381 0.10488 0.08065 56 18 H 1S 0.00472 0.02794 0.00585 -0.28427 -0.27239 57 19 H 1S 0.12418 -0.11247 -0.01218 -0.27503 0.09299 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11074 0.28663 -0.07792 0.02809 0.05028 3 1PY -0.03928 -0.07552 -0.01362 0.31418 0.07637 4 1PZ 0.32502 -0.08947 -0.24445 -0.01783 0.02512 5 2 C 1S -0.02773 0.00491 0.00712 -0.01802 -0.00695 6 1PX 0.25211 -0.22495 -0.18172 0.06700 0.02088 7 1PY 0.09007 0.15408 -0.06970 -0.30201 -0.05386 8 1PZ 0.17330 0.21048 -0.14178 0.10410 0.06678 9 3 C 1S 0.02286 0.05794 0.00767 0.00237 0.01047 10 1PX 0.08805 0.26406 0.00374 -0.03812 0.01316 11 1PY 0.08961 -0.09196 0.01524 0.34539 0.09026 12 1PZ 0.21230 -0.04260 -0.10916 -0.05557 -0.02377 13 4 C 1S 0.02279 -0.06338 -0.00113 0.01128 0.01115 14 1PX 0.14893 -0.27710 -0.01794 -0.11982 -0.10700 15 1PY 0.06820 0.04911 0.01511 -0.28991 -0.06190 16 1PZ 0.27283 0.08628 0.15362 0.15395 0.04629 17 5 C 1S -0.03335 -0.00308 -0.00502 -0.01065 -0.01874 18 1PX 0.22448 0.26396 0.03538 0.10738 0.08865 19 1PY -0.01658 -0.07995 0.01519 0.25270 0.05096 20 1PZ 0.25874 -0.18730 -0.11827 -0.09239 -0.05118 21 6 C 1S 0.00549 -0.02910 -0.00092 0.01795 0.00650 22 1PX 0.19357 -0.25698 -0.15972 -0.03880 -0.02852 23 1PY 0.20736 0.10008 -0.07033 -0.25491 -0.03232 24 1PZ 0.22890 0.15145 -0.08846 0.17815 0.08674 25 7 H 1S -0.10201 0.16649 0.05011 -0.10169 -0.02818 26 8 H 1S 0.01963 0.23747 0.01738 -0.17207 -0.02072 27 9 H 1S -0.06657 -0.01356 0.04384 0.24683 0.05706 28 10 C 1S -0.01310 -0.05462 -0.01166 -0.02088 -0.01033 29 1PX 0.09837 -0.16788 -0.10487 -0.05103 -0.03001 30 1PY -0.10081 0.12031 0.04588 -0.17562 -0.06271 31 1PZ 0.01522 0.19120 -0.02754 -0.00377 0.00907 32 11 C 1S 0.00245 0.03784 0.02886 -0.02394 -0.01988 33 1PX 0.18272 0.15947 0.14553 -0.05427 0.04852 34 1PY 0.14395 -0.09795 0.07634 0.13260 0.01237 35 1PZ -0.00643 -0.21884 0.17708 -0.08400 -0.15187 36 12 H 1S -0.07575 0.03089 0.05144 0.24622 0.06162 37 13 H 1S 0.04228 -0.24986 -0.07410 -0.12846 -0.06260 38 14 H 1S 0.10695 0.05578 0.00493 0.12879 0.06988 39 15 O 1S 0.04374 0.00147 0.04437 -0.00841 -0.00583 40 1PX 0.01554 0.14007 -0.46466 0.11623 -0.32793 41 1PY -0.02688 -0.04913 0.08801 -0.08748 0.26556 42 1PZ 0.03721 -0.00701 -0.34550 -0.12972 0.51021 43 16 S 1S 0.00176 0.01393 -0.02029 0.01518 0.00920 44 1PX 0.15967 -0.01851 0.05206 -0.01908 -0.00136 45 1PY -0.07425 -0.01705 -0.04470 -0.01180 0.07675 46 1PZ 0.14037 0.02933 0.01626 0.00643 0.02168 47 1D 0 -0.05228 -0.00899 -0.03631 -0.01721 0.07004 48 1D+1 -0.02177 0.00639 -0.03871 0.01338 -0.02848 49 1D-1 -0.01105 -0.00252 -0.07587 -0.03892 0.12108 50 1D+2 -0.03279 -0.00838 -0.02054 -0.00536 0.04001 51 1D-2 -0.02978 0.03572 -0.12947 0.04138 -0.10621 52 17 O 1S -0.00496 0.00502 -0.01090 0.01009 0.00142 53 1PX 0.26795 -0.10737 0.47262 -0.13637 0.32071 54 1PY -0.14344 -0.07517 -0.11351 -0.15199 0.45469 55 1PZ 0.29539 0.04286 0.29301 0.03709 -0.28774 56 18 H 1S 0.05070 -0.04601 -0.02519 0.13926 0.04938 57 19 H 1S -0.11055 -0.18917 0.02598 -0.05169 -0.11268 26 27 28 29 30 O O O O V Eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 -0.03546 1 1 C 1S 0.00448 0.00096 0.00158 0.00369 0.00034 2 1PX -0.10423 -0.22120 -0.05865 -0.13550 0.19446 3 1PY -0.01527 -0.09224 -0.02303 -0.05193 0.08144 4 1PZ -0.09666 -0.35666 -0.08195 -0.18453 0.29680 5 2 C 1S -0.02149 0.00095 -0.00418 -0.01102 -0.00904 6 1PX 0.10363 -0.25593 0.05758 -0.15897 -0.13981 7 1PY -0.01865 -0.10345 0.01740 -0.07862 -0.07093 8 1PZ 0.06157 -0.37370 0.07664 -0.27849 -0.23029 9 3 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 10 1PX 0.15785 0.01320 0.13216 0.05244 -0.17924 11 1PY 0.11686 0.02546 0.05736 0.01485 -0.04834 12 1PZ 0.35683 -0.01765 0.22633 0.14545 -0.30013 13 4 C 1S 0.01277 0.00724 0.00845 0.00244 0.00354 14 1PX 0.01357 0.20923 0.16361 -0.11145 -0.03910 15 1PY -0.03585 0.09705 0.08305 -0.06931 -0.03797 16 1PZ 0.01099 0.37554 0.25465 -0.17912 -0.05787 17 5 C 1S 0.00056 -0.01733 -0.00362 0.00972 -0.01194 18 1PX -0.20840 0.19965 -0.07466 0.14287 -0.16009 19 1PY -0.07393 0.07084 -0.03705 0.07151 -0.07348 20 1PZ -0.28634 0.22084 -0.12051 0.24813 -0.27248 21 6 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 22 1PX -0.21283 0.00199 -0.16256 0.16606 0.09776 23 1PY -0.10768 0.01226 -0.06426 0.06275 0.04284 24 1PZ -0.34337 0.04000 -0.24053 0.23771 0.15011 25 7 H 1S -0.02400 0.00906 -0.06032 0.00561 0.03854 26 8 H 1S -0.02954 0.00573 -0.00169 -0.00650 -0.00267 27 9 H 1S 0.00653 0.00870 -0.00154 -0.00515 0.00700 28 10 C 1S -0.03818 0.00160 -0.02784 -0.05733 -0.04037 29 1PX 0.29366 -0.01892 0.01816 0.28193 0.21123 30 1PY -0.04290 0.00253 -0.02824 -0.00184 0.01416 31 1PZ 0.38784 0.01222 -0.03822 0.39113 0.30781 32 11 C 1S -0.00846 -0.02845 -0.02554 0.01567 -0.03005 33 1PX -0.01660 0.21307 0.10198 -0.24962 0.32524 34 1PY 0.02211 0.14209 0.05455 -0.16349 0.20202 35 1PZ -0.03390 0.10936 0.07709 -0.25133 0.33662 36 12 H 1S 0.00691 0.00636 -0.00269 0.00190 0.00493 37 13 H 1S 0.01172 -0.01741 -0.00075 0.00583 -0.00292 38 14 H 1S 0.02583 0.05520 0.00129 -0.01468 -0.00334 39 15 O 1S -0.01921 0.04051 0.03105 -0.05286 0.04919 40 1PX 0.04157 0.20506 0.26778 0.04665 0.20261 41 1PY -0.17932 -0.08990 0.29798 0.10167 0.02076 42 1PZ 0.25910 0.25071 -0.12150 -0.05767 0.10052 43 16 S 1S -0.12816 -0.12409 0.40075 0.22269 0.06945 44 1PX 0.05685 0.10186 -0.09572 -0.19454 -0.18851 45 1PY 0.01824 -0.02370 -0.07418 0.03701 -0.04998 46 1PZ -0.07163 -0.01442 0.26012 0.00780 -0.01122 47 1D 0 -0.08088 -0.00551 0.11076 0.00096 -0.01036 48 1D+1 -0.02486 0.01595 -0.00136 -0.03539 -0.03052 49 1D-1 0.07676 0.08470 -0.10790 -0.06422 0.00146 50 1D+2 -0.11434 -0.04961 0.22883 0.08440 0.05578 51 1D-2 0.00826 0.06147 0.01240 -0.02908 0.02784 52 17 O 1S -0.02271 -0.01577 0.01665 0.00309 -0.01201 53 1PX 0.05395 -0.20833 0.11623 0.22850 0.11347 54 1PY 0.02673 0.14323 -0.12528 -0.15793 -0.02206 55 1PZ 0.29367 -0.00900 -0.38176 -0.00870 -0.01159 56 18 H 1S 0.05507 0.00596 -0.00528 0.01738 0.00935 57 19 H 1S -0.01371 -0.08125 -0.03798 0.01147 -0.01291 31 32 33 34 35 V V V V V Eigenvalues -- -0.00814 0.02267 0.03184 0.04512 0.09321 1 1 C 1S -0.00101 -0.00009 -0.00204 0.00245 0.00571 2 1PX -0.02222 -0.10035 -0.14848 0.21045 0.18655 3 1PY -0.01017 -0.04317 -0.06142 0.08909 0.08104 4 1PZ -0.03381 -0.14833 -0.23564 0.32171 0.29077 5 2 C 1S -0.00662 -0.00195 -0.00827 -0.00243 -0.00428 6 1PX -0.05902 0.01758 0.25218 -0.11396 -0.18810 7 1PY -0.03437 0.00234 0.08446 -0.04839 -0.07510 8 1PZ -0.10456 0.02247 0.36251 -0.17603 -0.28381 9 3 C 1S -0.00389 0.02479 0.00337 -0.02123 0.03617 10 1PX 0.14020 0.11882 -0.15319 -0.10775 0.19562 11 1PY 0.05252 0.05460 -0.05226 -0.06358 0.10299 12 1PZ 0.18628 0.21951 -0.28390 -0.17778 0.33792 13 4 C 1S -0.00757 -0.01521 -0.00804 0.02058 -0.03406 14 1PX -0.12985 -0.10271 -0.16421 0.12419 -0.19250 15 1PY -0.05621 -0.05371 -0.09454 0.05250 -0.08690 16 1PZ -0.19847 -0.16522 -0.26924 0.21024 -0.32656 17 5 C 1S -0.00198 0.00448 -0.00981 0.00286 0.00323 18 1PX -0.08948 -0.06743 0.26146 0.09758 0.19293 19 1PY -0.03869 -0.02723 0.10692 0.04223 0.08326 20 1PZ -0.13871 -0.08703 0.35878 0.15046 0.28942 21 6 C 1S 0.00140 0.00110 -0.00079 -0.00278 -0.00386 22 1PX 0.13515 0.11996 -0.13828 -0.19240 -0.18862 23 1PY 0.05655 0.04823 -0.06171 -0.08088 -0.07837 24 1PZ 0.20563 0.18184 -0.21093 -0.29362 -0.28916 25 7 H 1S -0.04459 -0.02866 0.01933 0.00363 -0.02971 26 8 H 1S -0.00125 -0.00063 -0.00298 -0.00199 -0.00171 27 9 H 1S 0.00157 -0.00076 0.00296 -0.00167 0.00680 28 10 C 1S -0.05026 0.01459 -0.03755 -0.04601 0.02521 29 1PX 0.09939 -0.10399 0.16912 0.15400 -0.14513 30 1PY -0.00824 -0.00803 0.00567 -0.00335 0.00483 31 1PZ 0.14307 -0.16402 0.22975 0.19295 -0.16371 32 11 C 1S 0.00154 0.01108 -0.00549 0.01872 0.00568 33 1PX 0.10626 0.07107 0.21391 -0.21100 0.15287 34 1PY 0.06368 0.04330 0.12382 -0.12091 0.08023 35 1PZ 0.12106 0.08829 0.21792 -0.20425 0.13973 36 12 H 1S 0.00026 -0.00037 0.00187 0.00144 -0.00713 37 13 H 1S -0.00122 0.00094 -0.00418 0.00197 0.00185 38 14 H 1S -0.01026 -0.00656 -0.01346 0.01728 -0.02411 39 15 O 1S 0.01287 0.10001 0.04088 0.02251 0.04711 40 1PX -0.26867 0.13191 0.02216 -0.08279 0.00351 41 1PY 0.06696 -0.29557 -0.01177 -0.14232 -0.04245 42 1PZ -0.12899 -0.15768 -0.00555 -0.20516 0.09274 43 16 S 1S 0.04106 -0.17549 0.02148 -0.07277 0.00053 44 1PX 0.60123 -0.42771 0.02323 0.01988 -0.03216 45 1PY -0.12418 -0.12794 -0.08789 -0.06524 -0.15935 46 1PZ 0.32413 0.43624 0.12961 0.44789 -0.15171 47 1D 0 0.05869 -0.00704 0.00178 0.01405 -0.02378 48 1D+1 0.03528 -0.08701 -0.01915 -0.05620 0.02735 49 1D-1 -0.01616 0.06041 0.00057 0.03999 -0.06542 50 1D+2 -0.02528 -0.12329 0.00464 -0.10653 0.01391 51 1D-2 0.01007 0.02507 0.02144 0.00038 0.03669 52 17 O 1S -0.00656 0.09225 -0.00044 0.07024 -0.05582 53 1PX -0.30379 0.15161 -0.00935 -0.05158 0.04892 54 1PY 0.03320 0.35068 0.03487 0.22899 -0.06986 55 1PZ -0.17775 0.00500 -0.05487 -0.04840 -0.05521 56 18 H 1S -0.00952 -0.00748 0.00118 -0.01248 0.00425 57 19 H 1S 0.02330 0.01798 0.00981 0.00286 0.01669 36 37 38 39 40 V V V V V Eigenvalues -- 0.10419 0.14093 0.14311 0.15866 0.16929 1 1 C 1S 0.00069 0.06623 -0.02311 -0.17004 0.16970 2 1PX 0.03530 0.07483 0.11460 -0.04580 0.16709 3 1PY 0.01565 0.22721 -0.06837 -0.33917 0.31229 4 1PZ 0.05102 -0.11625 -0.05088 0.12183 -0.19647 5 2 C 1S -0.00214 0.05518 -0.17347 -0.11806 -0.14735 6 1PX -0.03370 -0.00678 0.30466 0.10511 0.28262 7 1PY -0.01602 0.15989 -0.29379 -0.16939 -0.15201 8 1PZ -0.05671 -0.03386 -0.13268 -0.01899 -0.14178 9 3 C 1S 0.01247 0.11937 0.14077 0.42700 0.23708 10 1PX 0.05206 0.04965 0.34551 0.12273 0.13702 11 1PY 0.03120 0.46997 -0.27462 0.17311 -0.21445 12 1PZ 0.07246 -0.15651 -0.12479 -0.15341 -0.04137 13 4 C 1S -0.01692 -0.05886 0.09479 -0.35235 -0.16149 14 1PX -0.05435 0.21682 0.33495 -0.10570 -0.22109 15 1PY -0.02663 0.43056 -0.09504 0.33763 -0.00221 16 1PZ -0.11291 -0.24830 -0.17328 0.00380 0.15070 17 5 C 1S -0.00248 -0.10996 -0.14090 0.12573 0.13903 18 1PX 0.04975 0.15487 0.30724 -0.16260 -0.29308 19 1PY 0.01996 0.14355 -0.03281 -0.05028 0.14347 20 1PZ 0.06282 -0.15689 -0.20628 0.11830 0.15467 21 6 C 1S -0.00117 -0.05682 0.00980 0.18094 -0.13104 22 1PX -0.03594 0.03983 0.09452 -0.09715 -0.03377 23 1PY -0.01502 0.24184 -0.10951 -0.30813 0.41393 24 1PZ -0.05711 -0.08430 -0.02816 0.15093 -0.09154 25 7 H 1S -0.02011 -0.06523 0.14942 0.00641 0.10038 26 8 H 1S -0.00103 0.05678 -0.17097 -0.07458 -0.07710 27 9 H 1S 0.00359 0.18396 -0.02548 -0.04313 0.12128 28 10 C 1S -0.00099 0.02887 0.06464 -0.10259 -0.06587 29 1PX -0.02008 0.08697 0.13139 -0.08399 -0.05461 30 1PY -0.01284 0.08907 -0.04140 0.01004 -0.07390 31 1PZ -0.03674 -0.02688 -0.11079 0.05509 0.01520 32 11 C 1S -0.01124 -0.03450 0.10057 0.04833 0.02271 33 1PX 0.11090 -0.03758 0.14705 -0.02455 -0.04121 34 1PY 0.05897 0.10112 -0.13045 0.04345 0.00118 35 1PZ 0.09809 -0.09224 -0.08762 -0.03712 0.04916 36 12 H 1S -0.00298 -0.18690 0.03168 0.02035 -0.17158 37 13 H 1S -0.00151 -0.10078 -0.13691 0.08153 0.04777 38 14 H 1S -0.02011 -0.15603 -0.04230 -0.12289 0.02152 39 15 O 1S -0.16447 0.00125 0.00063 -0.00075 -0.00078 40 1PX 0.15170 -0.00095 0.00124 -0.00439 -0.00106 41 1PY 0.28835 -0.01019 -0.00342 -0.00161 0.00251 42 1PZ -0.14116 -0.00365 0.00158 -0.00132 0.00138 43 16 S 1S 0.00722 -0.00152 -0.00077 0.00155 0.00134 44 1PX 0.01020 -0.00643 -0.00206 0.00261 0.00351 45 1PY 0.70647 -0.01081 -0.00277 -0.00338 0.00225 46 1PZ 0.16321 0.00497 -0.00804 0.00219 -0.00164 47 1D 0 0.12302 -0.00578 -0.00023 -0.00167 0.00185 48 1D+1 -0.03173 -0.00079 0.00168 -0.00326 -0.00198 49 1D-1 0.24982 -0.00288 -0.00310 -0.00173 -0.00005 50 1D+2 0.07030 -0.00420 -0.00198 -0.00373 -0.00086 51 1D-2 -0.14533 0.00438 -0.00117 0.00056 -0.00201 52 17 O 1S 0.16923 -0.00086 -0.00160 -0.00077 -0.00029 53 1PX -0.11595 0.00400 0.00197 0.00068 -0.00113 54 1PY 0.11649 0.00289 -0.00238 -0.00098 -0.00185 55 1PZ 0.29300 -0.00394 -0.00040 -0.00251 -0.00006 56 18 H 1S 0.02147 0.14545 -0.05885 0.09318 -0.05111 57 19 H 1S -0.00360 0.11425 0.11375 -0.02935 -0.10500 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 -0.23122 -0.15213 -0.03383 0.45053 0.02002 2 1PX 0.19469 -0.00293 0.32822 -0.11308 0.06971 3 1PY 0.02130 -0.05332 -0.13541 -0.12060 0.00691 4 1PZ -0.12878 0.02444 -0.17643 0.10359 -0.04825 5 2 C 1S 0.17964 0.02218 0.27253 -0.21826 0.04241 6 1PX 0.14249 0.05883 0.15238 -0.29257 -0.01096 7 1PY 0.17571 -0.07351 0.04075 -0.10439 0.14904 8 1PZ -0.14893 -0.03250 -0.11121 0.21637 -0.03385 9 3 C 1S -0.30741 -0.18681 0.04011 -0.12123 -0.06444 10 1PX 0.26310 0.28061 -0.12255 0.20197 -0.06547 11 1PY 0.15367 -0.07103 -0.04140 0.04591 0.10551 12 1PZ -0.17103 -0.10916 0.08076 -0.11628 0.03414 13 4 C 1S -0.26524 0.32853 0.21303 0.05077 -0.07843 14 1PX -0.05572 -0.27103 -0.17419 -0.08572 -0.13829 15 1PY -0.12082 0.20754 0.16270 0.07658 0.00137 16 1PZ 0.07738 0.06161 0.03818 0.01410 0.10759 17 5 C 1S 0.16529 -0.21576 0.23303 0.22516 0.19128 18 1PX -0.08919 -0.10838 0.14495 0.13042 0.01683 19 1PY -0.16878 0.15323 -0.11876 -0.02915 -0.21900 20 1PZ 0.10980 0.04471 -0.05733 -0.07640 0.04992 21 6 C 1S -0.08933 0.24749 0.00707 -0.26444 -0.21015 22 1PX 0.06587 -0.18972 0.28323 0.03680 0.08697 23 1PY -0.11812 0.07816 -0.15717 -0.06185 -0.10800 24 1PZ -0.01274 0.09404 -0.14580 -0.00462 -0.02542 25 7 H 1S -0.05909 0.16755 -0.11011 0.08881 0.39033 26 8 H 1S 0.04627 0.09903 -0.31723 -0.32875 -0.06477 27 9 H 1S 0.10685 -0.07508 -0.11414 -0.05010 0.10842 28 10 C 1S 0.21986 0.11683 -0.00822 0.04273 -0.11731 29 1PX 0.32502 0.27302 -0.13130 0.19547 0.12375 30 1PY 0.19497 -0.02750 0.01380 0.07243 -0.32842 31 1PZ -0.18311 -0.18479 0.09205 -0.13509 -0.10567 32 11 C 1S 0.16171 -0.30271 -0.12923 0.01331 -0.13589 33 1PX 0.04086 -0.20964 -0.21604 -0.13888 0.23531 34 1PY -0.17259 0.30853 0.19098 0.05895 0.14361 35 1PZ 0.08104 0.01676 0.09497 0.10347 -0.30564 36 12 H 1S 0.08355 0.07007 -0.11633 -0.18957 0.05269 37 13 H 1S 0.02479 -0.00723 -0.31024 0.19367 0.09526 38 14 H 1S 0.06983 -0.00542 0.01797 0.01865 -0.18508 39 15 O 1S 0.00220 -0.00057 -0.00037 0.00084 -0.00126 40 1PX -0.00795 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 S 1S -0.00352 -0.00170 0.00156 -0.00137 -0.00062 44 1PX -0.01085 -0.00881 -0.00007 -0.00322 0.00423 45 1PY -0.00402 0.00199 0.00270 -0.00100 -0.00161 46 1PZ -0.00389 -0.00381 0.00129 -0.00079 -0.00019 47 1D 0 -0.00600 -0.00261 0.00169 -0.00329 -0.00206 48 1D+1 0.01023 0.00236 -0.00162 0.00381 -0.00785 49 1D-1 0.00156 0.00238 0.00061 0.00224 -0.00135 50 1D+2 0.00428 0.00325 -0.00088 0.00122 0.00206 51 1D-2 -0.00264 0.00332 0.00234 0.00018 0.00106 52 17 O 1S -0.00031 0.00050 0.00063 -0.00019 -0.00055 53 1PX 0.00340 0.00277 0.00093 0.00055 -0.00292 54 1PY 0.00157 0.00093 0.00004 0.00084 -0.00063 55 1PZ 0.00097 0.00206 0.00100 -0.00061 -0.00186 56 18 H 1S 0.15246 -0.01733 -0.02450 0.10350 -0.16993 57 19 H 1S -0.17382 0.07008 -0.10640 -0.17659 0.42276 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22320 0.22498 1 1 C 1S -0.04371 0.08831 0.15117 -0.23700 -0.05272 2 1PX -0.00925 0.02630 0.15495 -0.18153 0.23488 3 1PY -0.06437 -0.00176 -0.10126 0.21893 -0.20400 4 1PZ 0.02518 -0.01814 -0.07553 0.05980 -0.09847 5 2 C 1S 0.07144 -0.21051 0.09608 -0.12080 0.04998 6 1PX -0.03626 0.06331 -0.02097 0.13907 0.09473 7 1PY -0.00735 0.15768 -0.09732 -0.04126 0.19626 8 1PZ 0.02223 -0.08070 0.04312 -0.07731 -0.11303 9 3 C 1S 0.01210 0.12224 -0.05337 0.05868 -0.03702 10 1PX -0.02034 -0.01566 0.01044 0.04524 -0.03671 11 1PY 0.11403 -0.04335 -0.08774 -0.21350 0.01955 12 1PZ -0.00016 0.01890 -0.00893 0.01087 0.01373 13 4 C 1S -0.11441 0.08764 -0.03334 0.15169 0.06259 14 1PX 0.02427 -0.02297 -0.04305 -0.11072 0.06900 15 1PY 0.02203 0.20962 -0.09865 0.03901 -0.01987 16 1PZ -0.03494 -0.06932 0.08328 0.05717 -0.04279 17 5 C 1S 0.12880 -0.21381 -0.06215 0.29186 -0.03337 18 1PX -0.01939 0.05470 -0.12047 0.20755 0.06665 19 1PY 0.22743 -0.37542 0.03960 0.00143 0.22502 20 1PZ -0.04747 0.07704 0.06560 -0.13879 -0.10912 21 6 C 1S 0.14932 -0.16116 0.02925 -0.25580 -0.09353 22 1PX 0.03049 -0.00434 -0.09702 0.03484 -0.36172 23 1PY -0.03472 0.02035 0.12849 -0.25004 -0.06238 24 1PZ -0.01314 -0.00371 0.02919 0.04816 0.25714 25 7 H 1S 0.21821 -0.01572 -0.29624 -0.16512 -0.16784 26 8 H 1S 0.00408 -0.08852 -0.26979 0.39073 -0.23458 27 9 H 1S -0.07900 0.32910 -0.17803 0.09405 0.18264 28 10 C 1S -0.13418 -0.10094 -0.03337 -0.03433 0.22572 29 1PX 0.08100 -0.06168 -0.03076 -0.06840 -0.08655 30 1PY -0.11113 0.06541 0.39462 0.21542 -0.11319 31 1PZ -0.08033 0.01902 0.01479 0.03272 0.11232 32 11 C 1S -0.32068 -0.27179 -0.17402 -0.16217 -0.02769 33 1PX 0.09128 -0.10666 0.24383 -0.00834 0.00082 34 1PY -0.39187 -0.12488 -0.00512 0.08564 -0.04318 35 1PZ 0.13542 0.15506 -0.23620 -0.04559 0.02114 36 12 H 1S -0.30664 0.45598 0.04385 -0.27129 -0.19296 37 13 H 1S -0.13342 0.11495 0.05519 0.20228 0.44778 38 14 H 1S 0.58433 0.34951 -0.01319 0.03708 0.06196 39 15 O 1S -0.00285 -0.00206 0.00013 -0.00017 -0.00045 40 1PX -0.00071 0.00178 0.00199 0.00439 0.00380 41 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 42 1PZ -0.00569 -0.00241 -0.00308 -0.00013 0.00283 43 16 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 44 1PX 0.00172 0.00017 -0.00497 -0.00233 -0.00453 45 1PY -0.00150 0.00047 -0.00458 -0.00034 0.00472 46 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00146 47 1D 0 0.00108 0.00296 0.00116 0.00331 0.00222 48 1D+1 -0.00426 -0.00226 0.00546 0.00178 0.00332 49 1D-1 -0.00073 0.00052 0.00160 0.00138 -0.00156 50 1D+2 0.00746 0.00177 0.00587 0.00171 0.00014 51 1D-2 0.00052 0.00314 0.00947 0.00642 -0.00380 52 17 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 53 1PX -0.00205 -0.00033 0.00320 0.00187 0.00165 54 1PY -0.00001 0.00021 0.00093 0.00008 0.00030 55 1PZ 0.00014 0.00030 0.00092 0.00085 0.00394 56 18 H 1S 0.03954 0.10705 0.38006 0.18510 -0.30060 57 19 H 1S 0.16275 0.02001 0.43394 0.13916 0.02271 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29400 0.30005 1 1 C 1S 0.04157 0.09339 0.00026 -0.00010 -0.00050 2 1PX -0.07993 -0.14222 -0.00021 0.00031 0.00029 3 1PY -0.23702 0.05179 -0.00012 -0.00019 0.00050 4 1PZ 0.11533 0.07869 0.00009 -0.00025 -0.00010 5 2 C 1S -0.35451 -0.12962 -0.00018 0.00137 -0.00020 6 1PX -0.01052 -0.08130 -0.00016 0.00038 0.00115 7 1PY 0.35769 -0.09004 0.00009 0.00134 -0.00084 8 1PZ -0.08364 0.07784 0.00071 0.00179 -0.00136 9 3 C 1S -0.08246 -0.00732 -0.00134 0.00081 0.00464 10 1PX 0.00147 0.19978 0.00016 -0.00922 -0.00387 11 1PY -0.13870 0.05877 0.00030 0.00093 -0.00264 12 1PZ 0.03089 -0.15316 -0.00415 -0.00997 0.00264 13 4 C 1S 0.03133 -0.09643 0.00032 -0.00037 0.00280 14 1PX -0.04563 -0.10046 0.00182 -0.00140 0.00146 15 1PY -0.13445 0.08064 0.00183 -0.00043 0.00211 16 1PZ 0.07604 0.05048 0.00300 -0.00070 0.00022 17 5 C 1S 0.05888 0.08129 -0.00019 0.00030 -0.00093 18 1PX -0.07722 -0.05578 -0.00045 -0.00032 0.00102 19 1PY 0.18403 -0.10206 -0.00023 -0.00008 -0.00029 20 1PZ -0.00228 0.06684 -0.00038 0.00041 -0.00107 21 6 C 1S 0.29389 0.02703 0.00010 0.00009 -0.00035 22 1PX 0.10224 0.17366 -0.00004 -0.00007 -0.00011 23 1PY -0.03667 0.01327 0.00009 -0.00003 -0.00006 24 1PZ -0.05849 -0.11878 -0.00011 -0.00014 0.00051 25 7 H 1S -0.02272 -0.38524 -0.00162 0.00434 0.00679 26 8 H 1S -0.10489 0.05566 -0.00007 -0.00014 0.00029 27 9 H 1S 0.54489 0.00358 0.00009 -0.00057 -0.00023 28 10 C 1S -0.03410 0.49655 0.00251 -0.01531 -0.02164 29 1PX 0.01152 -0.06920 0.00425 0.02665 0.01338 30 1PY 0.09834 -0.07394 0.00279 -0.00331 -0.00390 31 1PZ -0.02211 0.15957 -0.00077 0.02031 0.03083 32 11 C 1S 0.04866 -0.16090 0.00776 -0.00196 0.00291 33 1PX 0.04143 0.07915 -0.01340 0.00480 -0.00951 34 1PY 0.06218 -0.05343 -0.00260 0.00313 0.00071 35 1PZ -0.06620 -0.05630 -0.01230 0.00351 -0.00694 36 12 H 1S -0.15915 0.04136 0.00035 0.00000 0.00032 37 13 H 1S -0.29210 -0.18609 -0.00008 -0.00006 0.00037 38 14 H 1S -0.10247 0.10518 -0.00095 -0.00006 -0.00051 39 15 O 1S 0.00081 -0.00128 0.06209 0.00323 0.05330 40 1PX -0.00051 0.00771 -0.08302 0.04254 0.00642 41 1PY -0.00024 -0.00324 -0.17074 -0.01520 -0.15378 42 1PZ -0.00020 0.00426 0.11894 0.03330 0.01166 43 16 S 1S -0.00098 0.00069 -0.11266 -0.00197 -0.07726 44 1PX -0.00001 -0.01394 0.00623 -0.04045 -0.02240 45 1PY -0.00076 0.00730 -0.00365 0.00546 -0.02700 46 1PZ -0.00008 -0.00516 0.00995 -0.01399 0.06724 47 1D 0 0.00040 0.00254 0.47502 0.72217 -0.23504 48 1D+1 0.00201 0.01267 -0.42604 0.50128 0.65154 49 1D-1 0.00155 -0.00171 -0.40654 -0.21814 -0.10897 50 1D+2 0.00052 0.00422 0.55129 -0.40282 0.51231 51 1D-2 0.00149 -0.00482 0.00979 -0.05333 -0.42965 52 17 O 1S -0.00032 0.00243 0.06194 0.00272 0.04893 53 1PX -0.00052 0.00564 -0.10587 0.07095 -0.04427 54 1PY 0.00031 0.00094 0.06567 -0.01462 0.11423 55 1PZ -0.00066 0.00869 0.19191 0.05079 0.06026 56 18 H 1S 0.09223 -0.44231 0.00070 0.00304 0.00267 57 19 H 1S 0.03139 0.20927 -0.00228 -0.00070 0.00206 56 57 V V Eigenvalues -- 0.30520 0.33597 1 1 C 1S -0.00029 -0.00014 2 1PX 0.00025 0.00016 3 1PY 0.00018 0.00002 4 1PZ -0.00003 -0.00015 5 2 C 1S -0.00013 0.00050 6 1PX 0.00075 0.00029 7 1PY -0.00034 0.00014 8 1PZ -0.00039 0.00043 9 3 C 1S 0.00220 0.00024 10 1PX -0.00090 -0.00078 11 1PY 0.00006 0.00125 12 1PZ 0.00104 -0.00049 13 4 C 1S -0.00064 0.00109 14 1PX 0.00328 0.00084 15 1PY 0.00131 0.00189 16 1PZ 0.00161 0.00237 17 5 C 1S -0.00058 0.00003 18 1PX -0.00008 -0.00006 19 1PY 0.00001 -0.00010 20 1PZ -0.00016 -0.00014 21 6 C 1S 0.00011 -0.00004 22 1PX -0.00028 -0.00005 23 1PY 0.00011 -0.00004 24 1PZ -0.00003 -0.00003 25 7 H 1S 0.00295 -0.00096 26 8 H 1S 0.00010 0.00000 27 9 H 1S -0.00014 -0.00050 28 10 C 1S -0.00464 0.00126 29 1PX 0.00422 -0.00029 30 1PY -0.01423 0.00005 31 1PZ 0.00884 -0.00032 32 11 C 1S 0.01057 0.00607 33 1PX -0.01764 -0.01731 34 1PY -0.00970 -0.00630 35 1PZ -0.01287 -0.01248 36 12 H 1S 0.00044 0.00010 37 13 H 1S 0.00005 0.00002 38 14 H 1S -0.00105 0.00147 39 15 O 1S 0.01359 0.08221 40 1PX -0.13164 -0.01007 41 1PY -0.02258 -0.19441 42 1PZ -0.05269 -0.04870 43 16 S 1S -0.02458 0.01349 44 1PX -0.00695 0.00009 45 1PY 0.00353 -0.20606 46 1PZ 0.01749 -0.06909 47 1D 0 0.12225 0.35717 48 1D+1 0.32338 -0.12118 49 1D-1 0.34363 0.72204 50 1D+2 0.34764 0.14970 51 1D-2 0.77287 -0.38910 52 17 O 1S 0.01751 -0.10320 53 1PX 0.11238 0.00860 54 1PY 0.01228 -0.22138 55 1PZ 0.09105 -0.08846 56 18 H 1S -0.00525 -0.00064 57 19 H 1S -0.00167 0.00664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.04917 0.99536 3 1PY -0.04585 -0.04715 1.00996 4 1PZ -0.01860 -0.02843 0.00839 0.94450 5 2 C 1S 0.31386 -0.40919 -0.07364 0.29117 1.11259 6 1PX 0.40068 -0.13907 -0.01101 0.66942 -0.01901 7 1PY 0.09955 -0.01404 0.13533 0.21142 -0.05912 8 1PZ -0.28726 0.67172 0.21067 0.39117 0.02939 9 3 C 1S -0.00160 0.01290 -0.00770 -0.01149 0.27386 10 1PX 0.00000 0.02422 0.01151 0.02007 0.29697 11 1PY 0.00237 -0.01514 0.01181 0.01719 -0.34231 12 1PZ 0.00177 0.02271 0.00579 0.03949 -0.11711 13 4 C 1S -0.02497 0.00150 -0.01895 -0.00552 -0.01122 14 1PX -0.01410 -0.04070 -0.03361 -0.04601 -0.00027 15 1PY 0.01090 -0.02189 -0.00778 -0.01323 0.01466 16 1PZ 0.00734 -0.05333 -0.00938 -0.09696 -0.00786 17 5 C 1S 0.00211 0.00683 -0.00466 -0.00004 -0.02102 18 1PX 0.00081 0.01129 -0.01376 0.01160 0.00362 19 1PY 0.01085 0.01179 0.01922 -0.00494 0.01214 20 1PZ -0.00362 0.00820 0.01030 0.02530 -0.00651 21 6 C 1S 0.26729 0.07802 0.43896 -0.17106 0.00153 22 1PX -0.09421 0.14234 -0.09056 0.17224 0.00815 23 1PY -0.43264 -0.09050 -0.52981 0.30415 0.00301 24 1PZ 0.18227 0.17178 0.30743 0.16822 -0.00491 25 7 H 1S -0.00618 0.00083 -0.00318 -0.01711 0.04962 26 8 H 1S 0.57064 0.51608 -0.58339 -0.17870 -0.02028 27 9 H 1S -0.01514 0.00912 -0.00467 -0.00854 0.56855 28 10 C 1S 0.02298 -0.01428 0.00158 0.03880 -0.02065 29 1PX 0.02730 -0.08979 -0.03190 -0.06596 -0.02482 30 1PY 0.00059 -0.00818 -0.00129 -0.00480 0.02121 31 1PZ -0.01017 -0.07837 -0.03583 -0.14626 0.00480 32 11 C 1S 0.00401 0.00257 0.00221 0.00682 0.02064 33 1PX 0.00462 -0.01867 -0.00592 -0.02890 0.02386 34 1PY -0.00664 -0.01116 -0.00885 -0.01993 -0.02133 35 1PZ -0.00044 -0.01545 -0.00683 -0.02509 0.00389 36 12 H 1S 0.04822 0.01000 0.06792 -0.02656 0.00797 37 13 H 1S -0.01806 -0.00110 -0.01916 0.00554 0.03942 38 14 H 1S -0.00146 -0.00131 -0.00038 -0.00525 -0.00802 39 15 O 1S -0.00009 -0.00229 -0.00112 -0.00403 0.00124 40 1PX -0.00040 -0.03476 -0.01513 -0.05323 0.00193 41 1PY 0.00045 -0.01107 -0.00444 -0.01549 -0.00024 42 1PZ 0.00025 -0.01701 -0.00712 -0.02502 -0.00032 43 16 S 1S 0.00047 -0.02374 -0.01007 -0.03486 0.00148 44 1PX -0.00030 0.02632 0.01093 0.03995 0.00450 45 1PY -0.00002 0.00123 0.00071 0.00257 -0.00120 46 1PZ -0.00053 0.00302 0.00063 0.00187 0.00604 47 1D 0 -0.00034 0.00109 0.00029 0.00066 0.00195 48 1D+1 0.00014 0.00549 0.00249 0.00895 0.00018 49 1D-1 -0.00012 0.00172 0.00071 0.00229 0.00061 50 1D+2 0.00034 -0.01154 -0.00471 -0.01647 -0.00017 51 1D-2 -0.00021 -0.00291 -0.00138 -0.00480 0.00069 52 17 O 1S -0.00005 0.00248 0.00103 0.00354 0.00017 53 1PX 0.00048 -0.02004 -0.00823 -0.02960 -0.00248 54 1PY -0.00053 0.01249 0.00504 0.01720 0.00156 55 1PZ 0.00026 0.00169 0.00097 0.00349 -0.00272 56 18 H 1S 0.00476 -0.00734 0.00024 0.00048 -0.01861 57 19 H 1S -0.00223 0.00556 -0.00039 0.00942 0.00346 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.02673 1.06605 8 1PZ 0.02693 -0.02146 1.05182 9 3 C 1S -0.30196 0.36535 0.10985 1.09041 10 1PX -0.14709 0.38075 0.21291 0.01933 0.90026 11 1PY 0.38076 -0.30273 -0.07773 0.00627 -0.01199 12 1PZ 0.23159 -0.09362 0.22309 0.01003 -0.04202 13 4 C 1S 0.01236 -0.02571 -0.00302 0.28239 0.09989 14 1PX 0.00937 0.01438 0.00385 -0.07488 0.14955 15 1PY -0.01680 0.03036 0.01248 -0.43076 -0.09637 16 1PZ 0.01710 -0.01983 0.01434 0.19353 0.18707 17 5 C 1S -0.00112 -0.01416 0.00537 -0.00902 -0.00521 18 1PX -0.09568 -0.02489 -0.12039 0.01623 0.00162 19 1PY -0.03004 -0.01047 -0.05935 0.01088 -0.01027 20 1PZ -0.11481 -0.05762 -0.19208 -0.01253 -0.01138 21 6 C 1S -0.00534 -0.01156 0.00674 -0.02481 -0.01501 22 1PX 0.00263 -0.00898 -0.01597 0.00837 -0.03233 23 1PY 0.01681 0.01549 -0.02036 0.00871 -0.00221 24 1PZ -0.02546 -0.00281 -0.00857 -0.01632 -0.06240 25 7 H 1S -0.05378 0.04207 0.00459 -0.00541 0.02432 26 8 H 1S -0.01547 -0.00810 0.01021 0.05088 0.04607 27 9 H 1S -0.15572 -0.72471 0.29255 -0.01473 -0.01850 28 10 C 1S 0.01700 0.00058 -0.00793 0.31187 -0.44222 29 1PX 0.00706 -0.03171 -0.02749 0.44484 -0.23654 30 1PY -0.00283 0.00105 -0.00147 0.11076 -0.11810 31 1PZ -0.02837 0.00699 -0.02898 -0.22932 0.55319 32 11 C 1S -0.02216 0.02576 0.00318 -0.01057 -0.00787 33 1PX -0.00260 0.03995 0.04036 -0.00708 0.03247 34 1PY 0.03419 -0.01728 0.01377 0.01738 0.03773 35 1PZ 0.01846 0.01480 0.03563 -0.01636 0.02201 36 12 H 1S -0.00032 0.00250 -0.00104 0.04045 0.01135 37 13 H 1S 0.04440 0.01102 -0.03067 0.00656 0.00518 38 14 H 1S 0.00829 -0.01248 -0.00224 0.05132 0.01676 39 15 O 1S 0.00298 0.00372 0.00729 -0.00271 0.00564 40 1PX 0.00077 0.00514 0.00550 -0.01789 0.08628 41 1PY 0.00257 0.00037 0.00302 0.00630 0.01753 42 1PZ -0.00248 -0.00072 -0.00449 -0.00547 0.03937 43 16 S 1S 0.00296 0.00471 0.00833 -0.00047 0.04782 44 1PX 0.01492 0.01163 0.03040 0.02079 -0.09396 45 1PY -0.00638 -0.00576 -0.01352 0.00125 -0.00274 46 1PZ 0.01592 0.01639 0.03702 0.00103 -0.00796 47 1D 0 0.00341 0.00370 0.00856 -0.00275 -0.00061 48 1D+1 0.00256 0.00042 0.00331 0.00497 -0.02549 49 1D-1 -0.00099 -0.00017 -0.00088 0.00070 -0.00375 50 1D+2 0.00159 0.00055 0.00202 0.00259 0.01614 51 1D-2 0.00127 0.00124 0.00285 -0.00138 0.00703 52 17 O 1S 0.00031 0.00072 0.00109 -0.00056 -0.00425 53 1PX -0.00794 -0.00397 -0.01407 -0.01433 0.06221 54 1PY 0.00422 0.00400 0.00946 -0.00250 -0.02508 55 1PZ -0.00902 -0.00708 -0.01842 -0.00247 0.00635 56 18 H 1S 0.01214 -0.01788 -0.00424 -0.00419 0.01310 57 19 H 1S -0.00321 0.00465 0.00017 -0.01534 -0.01563 11 12 13 14 15 11 1PY 0.93294 12 1PZ -0.00699 0.88483 13 4 C 1S 0.44067 -0.15310 1.08720 14 1PX -0.07996 0.17168 0.01349 1.00769 15 1PY -0.51102 0.28221 -0.00781 0.02289 0.98693 16 1PZ 0.32968 0.20786 0.01073 0.05134 0.03017 17 5 C 1S -0.00984 -0.00032 0.27506 0.37032 0.05026 18 1PX 0.01963 -0.00790 -0.38427 -0.32483 -0.03547 19 1PY 0.01416 0.00121 -0.07088 -0.05201 0.09249 20 1PZ -0.01975 -0.01238 0.29025 0.44938 0.09279 21 6 C 1S 0.00190 0.01032 -0.00216 -0.00255 -0.00008 22 1PX -0.01490 -0.06263 0.01594 0.00254 0.00435 23 1PY -0.03094 -0.02707 -0.00785 -0.01744 0.00132 24 1PZ -0.02392 -0.08132 -0.00955 -0.02463 -0.01950 25 7 H 1S 0.01989 0.02989 -0.01461 -0.00936 0.01064 26 8 H 1S -0.05287 -0.01946 0.00595 0.00519 -0.00195 27 9 H 1S 0.00693 0.01220 0.04017 -0.01045 -0.05310 28 10 C 1S -0.10572 0.19352 -0.01392 0.00564 0.01653 29 1PX -0.07391 0.63017 -0.01554 -0.00670 0.02210 30 1PY 0.09405 0.10221 -0.02424 -0.00785 0.02547 31 1PZ 0.14879 0.40474 0.00943 -0.02087 -0.02838 32 11 C 1S -0.01493 -0.00962 0.31627 -0.33571 0.36210 33 1PX -0.00926 0.05053 0.33834 0.04212 0.49195 34 1PY 0.02066 0.02065 -0.37908 0.49964 -0.21658 35 1PZ -0.00599 0.04080 -0.05198 0.30968 0.07385 36 12 H 1S 0.05575 -0.01657 -0.01714 -0.02540 0.00450 37 13 H 1S -0.00137 -0.00468 0.05029 0.05788 0.00697 38 14 H 1S 0.06762 -0.01337 -0.01229 0.01621 -0.01123 39 15 O 1S -0.00047 0.00526 -0.00005 0.03326 0.02167 40 1PX 0.02252 0.12219 -0.00985 0.02893 0.01556 41 1PY 0.00694 0.03876 0.00625 0.01075 0.01017 42 1PZ 0.00961 0.06149 -0.00128 0.01315 0.00851 43 16 S 1S 0.01525 0.08589 -0.00136 0.00750 0.00315 44 1PX -0.01722 -0.12177 -0.00251 0.04262 0.01070 45 1PY 0.00494 0.00028 0.00261 -0.05107 -0.02408 46 1PZ -0.00017 -0.01196 -0.00089 0.06292 0.03544 47 1D 0 -0.00060 -0.00628 -0.00074 0.01553 0.00867 48 1D+1 -0.00517 -0.02725 -0.00068 0.00401 0.00185 49 1D-1 -0.00016 -0.00547 0.00028 0.00341 0.00332 50 1D+2 0.00609 0.03615 -0.00043 0.01246 0.00533 51 1D-2 0.00251 0.00878 -0.00342 0.01468 0.00363 52 17 O 1S -0.00028 -0.00749 0.00077 -0.00299 -0.00003 53 1PX 0.01313 0.08092 0.00052 -0.02323 -0.00748 54 1PY -0.00747 -0.04751 0.00110 0.01922 0.01401 55 1PZ 0.00254 0.00665 0.00204 -0.03883 -0.01770 56 18 H 1S -0.01384 0.01175 0.05008 -0.01478 -0.06259 57 19 H 1S -0.02229 -0.01341 -0.01337 0.01008 -0.02538 16 17 18 19 20 16 1PZ 1.06011 17 5 C 1S -0.27989 1.10926 18 1PX 0.46806 0.00788 0.96207 19 1PY 0.10582 0.06390 0.00945 1.04599 20 1PZ -0.00927 -0.02557 -0.00528 -0.03124 0.96195 21 6 C 1S 0.00479 0.31407 0.30610 -0.38870 -0.09085 22 1PX -0.03534 -0.32157 0.05928 0.44366 0.42358 23 1PY 0.00139 0.37797 0.44145 -0.26558 0.03288 24 1PZ -0.01976 0.10815 0.42590 0.03515 0.59940 25 7 H 1S -0.02899 0.00427 -0.00292 -0.00083 0.00793 26 8 H 1S -0.00378 0.03963 0.03312 -0.04244 -0.00966 27 9 H 1S 0.02596 0.00867 -0.00155 -0.00291 0.00281 28 10 C 1S -0.01035 0.01956 -0.02974 -0.00888 0.01222 29 1PX -0.03583 0.03129 -0.01957 0.00027 0.06102 30 1PY -0.01291 0.00940 -0.00991 -0.00095 0.00925 31 1PZ -0.03286 -0.00662 0.03784 0.01456 0.04037 32 11 C 1S 0.04646 -0.01867 0.00595 -0.01408 -0.00809 33 1PX 0.40423 -0.01913 0.02650 0.01320 0.01493 34 1PY 0.13074 -0.00311 -0.00081 0.00060 0.02760 35 1PZ 0.47637 0.01696 0.00758 0.00396 0.02979 36 12 H 1S 0.01569 0.56957 0.12647 0.73265 -0.29287 37 13 H 1S -0.04463 -0.01826 -0.00484 0.01441 -0.00290 38 14 H 1S -0.01382 -0.01834 0.01910 0.00649 -0.00769 39 15 O 1S 0.04977 0.00023 0.00290 0.00136 0.00617 40 1PX 0.04235 0.00715 0.01862 0.01061 0.04920 41 1PY 0.01884 0.00166 0.00555 0.00356 0.01349 42 1PZ 0.01834 0.00278 0.00885 0.00519 0.02142 43 16 S 1S 0.01103 0.00352 0.00848 0.00504 0.02339 44 1PX 0.06011 0.00064 -0.01315 -0.00559 -0.01701 45 1PY -0.06668 0.00110 -0.00205 -0.00045 -0.00095 46 1PZ 0.09292 -0.00135 0.00121 -0.00043 -0.00091 47 1D 0 0.02120 0.00000 0.00088 0.00040 0.00154 48 1D+1 0.00585 -0.00003 -0.00195 -0.00085 -0.00314 49 1D-1 0.00512 -0.00053 0.00012 -0.00015 -0.00103 50 1D+2 0.01715 0.00167 0.00544 0.00315 0.01304 51 1D-2 0.01750 0.00087 0.00139 0.00091 0.00491 52 17 O 1S -0.00232 -0.00048 -0.00068 -0.00053 -0.00253 53 1PX -0.03319 0.00037 0.00837 0.00386 0.01353 54 1PY 0.03090 -0.00241 -0.00189 -0.00184 -0.00934 55 1PZ -0.05308 -0.00036 -0.00312 -0.00147 -0.00664 56 18 H 1S 0.02698 -0.00568 0.00858 0.00327 -0.00521 57 19 H 1S -0.00173 0.05165 -0.06275 -0.00563 0.02936 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.05887 1.06236 23 1PY 0.00308 0.01545 0.98570 24 1PZ -0.03855 -0.01086 0.00633 1.05509 25 7 H 1S -0.00196 0.00737 0.00484 0.00835 0.82667 26 8 H 1S -0.02011 0.00525 0.02365 -0.01076 0.01036 27 9 H 1S 0.04769 -0.01568 -0.06611 0.02792 0.00397 28 10 C 1S 0.00412 -0.00127 0.00081 0.00105 0.55226 29 1PX 0.00660 0.00648 0.00075 0.01272 -0.42005 30 1PY 0.00289 0.00069 -0.00004 0.00399 0.57998 31 1PZ -0.00436 0.01491 0.00557 0.01700 0.36524 32 11 C 1S 0.02348 -0.01518 0.02793 0.01809 0.00277 33 1PX 0.02141 -0.08536 -0.00475 -0.09841 -0.01473 34 1PY -0.01729 -0.02700 -0.03836 -0.07270 -0.01759 35 1PZ -0.00604 -0.07203 -0.03705 -0.11631 -0.00336 36 12 H 1S -0.01807 0.01341 -0.01271 -0.00626 -0.00295 37 13 H 1S 0.57179 0.64680 0.09622 -0.45510 0.00075 38 14 H 1S 0.00411 -0.00372 0.00252 0.00327 -0.00054 39 15 O 1S 0.00024 -0.01156 -0.00434 -0.01727 -0.00150 40 1PX -0.00082 -0.01105 -0.00571 -0.01867 -0.02364 41 1PY 0.00016 -0.00423 -0.00193 -0.00682 -0.00632 42 1PZ -0.00014 -0.00275 -0.00167 -0.00513 -0.02035 43 16 S 1S -0.00031 -0.00372 -0.00202 -0.00670 -0.00989 44 1PX -0.00014 -0.02044 -0.00854 -0.03129 0.02304 45 1PY -0.00007 0.01652 0.00649 0.02492 0.01307 46 1PZ 0.00029 -0.02695 -0.00986 -0.03998 0.04236 47 1D 0 -0.00001 -0.00585 -0.00228 -0.00886 0.01325 48 1D+1 0.00013 -0.00193 -0.00081 -0.00272 0.00723 49 1D-1 0.00017 -0.00110 -0.00027 -0.00139 0.00990 50 1D+2 -0.00007 -0.00384 -0.00196 -0.00632 -0.01099 51 1D-2 -0.00021 -0.00448 -0.00219 -0.00726 -0.00105 52 17 O 1S 0.00006 0.00030 0.00037 0.00072 0.01078 53 1PX -0.00019 0.01116 0.00464 0.01667 -0.01888 54 1PY 0.00041 -0.00892 -0.00277 -0.01239 0.02370 55 1PZ -0.00004 0.01606 0.00657 0.02444 0.00458 56 18 H 1S -0.00127 0.00122 -0.00166 0.00007 0.01238 57 19 H 1S -0.00788 0.00967 -0.00845 -0.00327 0.04374 26 27 28 29 30 26 8 H 1S 0.85745 27 9 H 1S -0.01463 0.83822 28 10 C 1S -0.00756 -0.01037 1.12810 29 1PX -0.01169 -0.01187 -0.06622 1.09155 30 1PY -0.00004 -0.00639 -0.01406 -0.02404 1.17043 31 1PZ 0.00518 -0.00029 0.00523 0.04985 0.00384 32 11 C 1S 0.00551 -0.00669 -0.02318 0.01405 -0.01743 33 1PX 0.00639 -0.00791 0.03346 -0.11947 0.00633 34 1PY -0.00395 0.00630 0.02342 -0.06549 -0.00393 35 1PZ 0.00063 -0.00304 0.01484 -0.10370 -0.01563 36 12 H 1S -0.01421 0.01118 -0.00788 -0.01117 -0.00523 37 13 H 1S -0.01123 -0.01189 0.00515 0.00780 0.00104 38 14 H 1S -0.00076 0.00937 0.00817 -0.00533 0.00575 39 15 O 1S 0.00042 -0.00042 0.00553 -0.02033 -0.00704 40 1PX 0.00070 -0.00199 -0.02732 0.02067 -0.00234 41 1PY -0.00024 -0.00047 0.00672 -0.02514 0.00714 42 1PZ -0.00014 -0.00117 -0.03295 0.03611 -0.01368 43 16 S 1S 0.00024 -0.00078 0.00720 -0.04954 -0.00151 44 1PX 0.00076 0.00230 0.08622 -0.13804 0.01878 45 1PY -0.00052 0.00004 -0.02481 0.05858 0.02597 46 1PZ 0.00165 0.00005 0.08997 -0.18386 0.02040 47 1D 0 0.00043 0.00012 0.01897 -0.04271 0.00924 48 1D+1 -0.00018 0.00026 0.02114 -0.03081 0.00584 49 1D-1 0.00010 0.00013 -0.00265 0.00745 0.01322 50 1D+2 -0.00016 -0.00053 0.00147 -0.01089 0.00191 51 1D-2 0.00015 -0.00017 -0.00124 -0.00360 0.00195 52 17 O 1S 0.00012 0.00030 0.00455 -0.00623 0.00836 53 1PX -0.00017 -0.00007 -0.04214 0.06756 -0.01192 54 1PY 0.00063 0.00016 0.02123 -0.02700 0.00970 55 1PZ -0.00057 0.00064 -0.03164 0.06536 0.00866 56 18 H 1S -0.00416 0.01875 0.54998 -0.15238 -0.76331 57 19 H 1S 0.00040 -0.00252 0.00270 0.00413 0.01367 31 32 33 34 35 31 1PZ 1.13955 32 11 C 1S 0.01249 1.13724 33 1PX -0.15287 -0.02253 0.94305 34 1PY -0.10854 0.05716 -0.01818 1.02693 35 1PZ -0.18469 0.02815 -0.13030 -0.08676 0.99426 36 12 H 1S 0.00350 -0.01191 -0.00790 0.00937 -0.00448 37 13 H 1S -0.00092 -0.00661 -0.00682 0.00661 0.00303 38 14 H 1S 0.00087 0.55509 0.08534 0.68776 -0.42334 39 15 O 1S -0.02769 -0.01139 -0.02868 -0.02299 -0.03818 40 1PX 0.02778 0.03894 -0.17751 -0.11828 -0.16994 41 1PY -0.05281 0.02450 -0.10681 -0.04941 -0.09129 42 1PZ 0.02107 0.00834 -0.09370 -0.06168 -0.08995 43 16 S 1S -0.09192 0.01170 -0.07357 -0.04441 -0.07140 44 1PX -0.22361 -0.01065 0.06070 0.04109 0.06096 45 1PY 0.08462 0.02515 -0.02416 -0.00831 -0.00673 46 1PZ -0.21976 -0.02262 0.02361 0.00311 -0.01213 47 1D 0 -0.04027 -0.00349 -0.00220 -0.00271 -0.00447 48 1D+1 -0.05027 -0.00166 0.01007 0.00697 0.01091 49 1D-1 0.01582 -0.00497 0.00400 -0.00032 -0.00743 50 1D+2 -0.03633 0.00039 -0.03885 -0.02659 -0.03675 51 1D-2 -0.00391 -0.00200 -0.00600 -0.00383 -0.00663 52 17 O 1S 0.00178 0.00034 0.00595 0.00287 0.00386 53 1PX 0.09571 0.00482 -0.03751 -0.02489 -0.03678 54 1PY -0.00589 -0.01182 0.03247 0.01529 0.01789 55 1PZ 0.09642 0.00887 0.00539 0.00593 0.01608 56 18 H 1S 0.22531 0.00981 -0.01175 -0.00682 -0.00248 57 19 H 1S 0.00088 0.55877 -0.56211 -0.02352 0.57723 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S -0.01430 0.84640 38 14 H 1S 0.01966 -0.00377 0.85258 39 15 O 1S -0.00056 0.00004 0.00260 1.88458 40 1PX -0.00039 0.00169 0.00582 0.02676 1.62490 41 1PY -0.00031 0.00041 0.00636 0.23189 -0.03954 42 1PZ -0.00065 0.00058 0.00620 -0.02733 -0.05818 43 16 S 1S -0.00044 0.00096 0.00404 0.05176 0.00125 44 1PX 0.00037 0.00041 0.00706 0.09432 0.51491 45 1PY 0.00068 0.00010 0.01109 0.32838 -0.23710 46 1PZ -0.00110 -0.00030 0.00285 -0.05469 0.08895 47 1D 0 -0.00022 -0.00001 -0.00212 -0.05773 0.06236 48 1D+1 -0.00001 -0.00004 0.00049 0.00184 0.01611 49 1D-1 -0.00018 -0.00017 0.00260 0.01012 -0.03649 50 1D+2 -0.00023 0.00045 -0.00554 -0.10843 0.17069 51 1D-2 -0.00003 0.00026 0.00051 0.02686 0.23766 52 17 O 1S 0.00001 -0.00015 0.00157 0.04428 -0.05041 53 1PX -0.00014 0.00011 -0.00316 -0.06042 -0.21590 54 1PY -0.00018 -0.00068 0.00017 -0.02127 -0.05477 55 1PZ 0.00044 -0.00016 0.00098 0.09448 -0.13750 56 18 H 1S 0.00896 -0.00011 0.00391 0.00535 -0.00528 57 19 H 1S 0.00440 0.01092 -0.00751 -0.00465 -0.00145 41 42 43 44 45 41 1PY 1.42177 42 1PZ -0.02547 1.71420 43 16 S 1S -0.19467 -0.05900 1.87478 44 1PX -0.33461 0.07654 -0.17423 0.83042 45 1PY -0.58808 0.12012 -0.04287 0.00242 0.77144 46 1PZ 0.23603 0.47511 0.20072 -0.05602 -0.03133 47 1D 0 0.17561 -0.04808 0.06422 -0.04172 -0.03854 48 1D+1 -0.01288 0.02531 -0.01020 -0.04242 0.00054 49 1D-1 0.01683 0.33397 -0.08728 0.04795 -0.06829 50 1D+2 0.26606 -0.14798 0.14928 -0.06199 -0.04497 51 1D-2 -0.14683 0.01243 -0.01052 0.01128 0.04446 52 17 O 1S -0.02951 0.09246 0.06760 0.07442 -0.26673 53 1PX 0.14273 -0.08235 0.03184 0.55284 0.14459 54 1PY 0.16833 0.22623 0.19264 0.23762 -0.13954 55 1PZ -0.10616 -0.01906 0.06871 0.21461 -0.52484 56 18 H 1S -0.01566 0.00177 0.00026 0.00516 -0.01604 57 19 H 1S 0.02005 0.01920 0.00876 -0.01090 0.02904 46 47 48 49 50 46 1PZ 0.85478 47 1D 0 -0.00508 0.07087 48 1D+1 0.03346 -0.00069 0.01594 49 1D-1 -0.07517 -0.01265 0.00266 0.12721 50 1D+2 0.11825 0.09563 -0.00714 -0.08191 0.18490 51 1D-2 0.00008 -0.00809 0.02260 -0.00370 -0.01160 52 17 O 1S -0.23409 -0.01482 -0.01266 0.09041 -0.08106 53 1PX 0.17593 0.01622 -0.13605 -0.11441 0.15189 54 1PY -0.64950 0.12965 -0.04431 0.25621 -0.01888 55 1PZ 0.03005 -0.23902 -0.01979 0.10048 -0.32532 56 18 H 1S 0.01194 -0.00095 0.00014 -0.00662 -0.00793 57 19 H 1S -0.02567 -0.00407 -0.00027 -0.00514 -0.00270 51 52 53 54 55 51 1D-2 0.07814 52 17 O 1S -0.01678 1.87481 53 1PX -0.24011 0.03760 1.64451 54 1PY -0.07570 -0.20953 0.00405 1.47314 55 1PZ -0.06045 -0.15358 -0.01985 -0.12110 1.62943 56 18 H 1S -0.00133 -0.00052 -0.00118 0.00497 -0.00637 57 19 H 1S -0.00490 0.00090 0.00679 -0.01133 0.01287 56 57 56 18 H 1S 0.82641 57 19 H 1S 0.00081 0.84886 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99536 3 1PY 0.00000 0.00000 1.00996 4 1PZ 0.00000 0.00000 0.00000 0.94450 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.00000 1.06605 8 1PZ 0.00000 0.00000 1.05182 9 3 C 1S 0.00000 0.00000 0.00000 1.09041 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90026 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93294 12 1PZ 0.00000 0.88483 13 4 C 1S 0.00000 0.00000 1.08720 14 1PX 0.00000 0.00000 0.00000 1.00769 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98693 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06011 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96207 19 1PY 0.00000 0.00000 0.00000 1.04599 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96195 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.00000 1.06236 23 1PY 0.00000 0.00000 0.98570 24 1PZ 0.00000 0.00000 0.00000 1.05509 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82667 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85745 27 9 H 1S 0.00000 0.83822 28 10 C 1S 0.00000 0.00000 1.12810 29 1PX 0.00000 0.00000 0.00000 1.09155 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17043 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.13955 32 11 C 1S 0.00000 1.13724 33 1PX 0.00000 0.00000 0.94305 34 1PY 0.00000 0.00000 0.00000 1.02693 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99426 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.85258 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62490 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42177 42 1PZ 0.00000 1.71420 43 16 S 1S 0.00000 0.00000 1.87478 44 1PX 0.00000 0.00000 0.00000 0.83042 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77144 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85478 47 1D 0 0.00000 0.07087 48 1D+1 0.00000 0.00000 0.01594 49 1D-1 0.00000 0.00000 0.00000 0.12721 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.18490 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07814 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64451 54 1PY 0.00000 0.00000 0.00000 1.47314 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62943 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82641 57 19 H 1S 0.00000 0.84886 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00996 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06011 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98570 24 1PZ 1.05509 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12810 29 1PX 1.09155 30 1PY 1.17043 31 1PZ 1.13955 32 11 C 1S 1.13724 33 1PX 0.94305 34 1PY 1.02693 35 1PZ 0.99426 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62490 41 1PY 1.42177 42 1PZ 1.71420 43 16 S 1S 1.87478 44 1PX 0.83042 45 1PY 0.77144 46 1PZ 0.85478 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12721 50 1D+2 0.18490 51 1D-2 0.07814 52 17 O 1S 1.87481 53 1PX 1.64451 54 1PY 1.47314 55 1PZ 1.62943 56 18 H 1S 0.82641 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243021 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209059 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529631 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852582 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645437 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808475 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848860 Mulliken charges: 1 1 C -0.058297 2 C -0.243021 3 C 0.191570 4 C -0.141923 5 C -0.079277 6 C -0.209059 7 H 0.173325 8 H 0.142546 9 H 0.161783 10 C -0.529631 11 C -0.101484 12 H 0.143516 13 H 0.153602 14 H 0.147418 15 O -0.645437 16 S 1.191525 17 O -0.621886 18 H 0.173590 19 H 0.151140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081237 3 C 0.191570 4 C -0.141923 5 C 0.064238 6 C -0.055457 10 C -0.182716 11 C 0.197074 15 O -0.645437 16 S 1.191525 17 O -0.621886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3978 Z= 2.4953 Tot= 2.8928 N-N= 3.410622045800D+02 E-N=-6.107045895968D+02 KE=-3.438852760247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166875 -0.910242 2 O -1.097430 -1.073310 3 O -1.081545 -0.901498 4 O -1.015894 -1.014809 5 O -0.989763 -1.004421 6 O -0.902933 -0.910539 7 O -0.846319 -0.860950 8 O -0.773030 -0.778208 9 O -0.746398 -0.663235 10 O -0.713352 -0.678529 11 O -0.633002 -0.623529 12 O -0.610603 -0.581179 13 O -0.591270 -0.608798 14 O -0.564093 -0.457027 15 O -0.542232 -0.411861 16 O -0.534582 -0.438524 17 O -0.527142 -0.524046 18 O -0.517157 -0.439442 19 O -0.510290 -0.510888 20 O -0.496218 -0.483939 21 O -0.478661 -0.444144 22 O -0.454122 -0.442665 23 O -0.439606 -0.332756 24 O -0.433485 -0.429619 25 O -0.424432 -0.287713 26 O -0.399855 -0.381535 27 O -0.378275 -0.372101 28 O -0.341874 -0.293102 29 O -0.310619 -0.335653 30 V -0.035464 -0.293176 31 V -0.008140 -0.172463 32 V 0.022673 -0.138737 33 V 0.031841 -0.272286 34 V 0.045122 -0.197347 35 V 0.093212 -0.224253 36 V 0.104191 -0.046693 37 V 0.140927 -0.216700 38 V 0.143113 -0.210923 39 V 0.158661 -0.229719 40 V 0.169286 -0.198196 41 V 0.181691 -0.213875 42 V 0.187316 -0.207648 43 V 0.193707 -0.211953 44 V 0.206816 -0.223420 45 V 0.208172 -0.236791 46 V 0.212831 -0.253338 47 V 0.214351 -0.248315 48 V 0.214708 -0.242269 49 V 0.223196 -0.221078 50 V 0.224979 -0.220827 51 V 0.226760 -0.233532 52 V 0.233133 -0.242236 53 V 0.284568 -0.064572 54 V 0.294005 -0.120917 55 V 0.300045 -0.096021 56 V 0.305196 -0.103161 57 V 0.335973 -0.038827 Total kinetic energy from orbitals=-3.438852760247D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FTS|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.5490219665, -1.0964053139,-0.2869475673|C,1.4809131847,-1.3843862545,0.49381489|C, 0.5130021833,-0.3591613998,0.8750988565|C,0.7340343266,0.9967291862,0. 3798501892|C,1.8881282657,1.2338235787,-0.4818078714|C,2.7603132382,0. 2456050718,-0.7898541429|H,-1.2183197015,0.0145451902,2.1158128242|H,3 .2753339319,-1.8607617924,-0.5636706377|H,1.3067382527,-2.3932178957,0 .8668441732|C,-0.635091865,-0.7013126989,1.5484967791|C,-0.1887562685, 1.9846282433,0.5923350274|H,2.0231578141,2.2477424108,-0.8594937408|H, 3.6293558688,0.4219424125,-1.4199471945|H,-0.1562677229,2.9287640448,0 .062196836|O,-1.8104583088,1.0673326273,-0.3827134458|S,-2.0595127021, -0.3575091389,-0.2578566456|O,-1.7875178279,-1.4271710608,-1.160606136 5|H,-0.828530644,-1.7234005376,1.8487741877|H,-0.9348889919,1.95850432 71,1.3789846192||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD =5.324e-009|RMSF=3.344e-006|Dipole=0.1664917,0.5287016,0.994005|PG=C01 [X(C8H8O2S1)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:33:52 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5490219665,-1.0964053139,-0.2869475673 C,0,1.4809131847,-1.3843862545,0.49381489 C,0,0.5130021833,-0.3591613998,0.8750988565 C,0,0.7340343266,0.9967291862,0.3798501892 C,0,1.8881282657,1.2338235787,-0.4818078714 C,0,2.7603132382,0.2456050718,-0.7898541429 H,0,-1.2183197015,0.0145451902,2.1158128242 H,0,3.2753339319,-1.8607617924,-0.5636706377 H,0,1.3067382527,-2.3932178957,0.8668441732 C,0,-0.635091865,-0.7013126989,1.5484967791 C,0,-0.1887562685,1.9846282433,0.5923350274 H,0,2.0231578141,2.2477424108,-0.8594937408 H,0,3.6293558688,0.4219424125,-1.4199471945 H,0,-0.1562677229,2.9287640448,0.062196836 O,0,-1.8104583088,1.0673326273,-0.3827134458 S,0,-2.0595127021,-0.3575091389,-0.2578566456 O,0,-1.7875178279,-1.4271710608,-1.1606061365 H,0,-0.828530644,-1.7234005376,1.8487741877 H,0,-0.9348889919,1.9585043271,1.3789846192 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,19) 2.1597 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5222 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0387 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5739 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4492 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5864 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0787 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0349 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5021 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6832 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.964 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8866 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7959 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 121.3445 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4723 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2066 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6507 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 123.998 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 100.1599 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3653 calculate D2E/DX2 analytically ! ! A27 A(11,15,16) 121.3673 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 113.851 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 130.4713 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8456 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2417 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4645 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4482 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0892 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4871 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7907 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2144 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1762 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1164 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9075 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9673 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1716 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0894 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6834 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2344 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3488 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) 2.6986 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -26.999 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 175.3509 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.9592 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6549 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9162 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.6979 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4894 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -59.3343 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 21.5412 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2574 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 113.4124 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -165.712 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3406 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1004 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3003 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2587 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,16) 39.9473 calculate D2E/DX2 analytically ! ! D36 D(14,11,15,16) 164.7254 calculate D2E/DX2 analytically ! ! D37 D(11,15,16,17) -102.0711 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,17) -134.3306 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 2.549022 -1.096405 -0.286948 2 6 0 1.480913 -1.384386 0.493815 3 6 0 0.513002 -0.359161 0.875099 4 6 0 0.734034 0.996729 0.379850 5 6 0 1.888128 1.233824 -0.481808 6 6 0 2.760313 0.245605 -0.789854 7 1 0 -1.218320 0.014545 2.115813 8 1 0 3.275334 -1.860762 -0.563671 9 1 0 1.306738 -2.393218 0.866844 10 6 0 -0.635092 -0.701313 1.548497 11 6 0 -0.188756 1.984628 0.592335 12 1 0 2.023158 2.247742 -0.859494 13 1 0 3.629356 0.421942 -1.419947 14 1 0 -0.156268 2.928764 0.062197 15 8 0 -1.810458 1.067333 -0.382713 16 16 0 -2.059513 -0.357509 -0.257857 17 8 0 -1.787518 -1.427171 -1.160606 18 1 0 -0.828531 -1.723401 1.848774 19 1 0 -0.934889 1.958504 1.378985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354023 0.000000 3 C 2.457490 1.460587 0.000000 4 C 2.849563 2.498105 1.460331 0.000000 5 C 2.429962 2.823595 2.503951 1.459658 0.000000 6 C 1.448638 2.437528 2.861506 2.457275 1.353579 7 H 4.604382 3.445830 2.162522 2.791046 4.228982 8 H 1.090113 2.136622 3.457649 3.938742 3.392271 9 H 2.134532 1.089600 2.183454 3.472304 3.913094 10 C 3.696422 2.460980 1.374282 2.474588 3.772735 11 C 4.214420 3.761351 2.462878 1.368443 2.455797 12 H 3.433317 3.913800 3.476396 2.182395 1.090372 13 H 2.180869 3.397222 3.948293 3.457244 2.138020 14 H 4.862354 4.633565 3.452417 2.150884 2.710778 15 O 4.867854 4.196707 3.002573 2.657241 3.703658 16 S 4.667484 3.762194 2.810947 3.169312 4.262202 17 O 4.436019 3.663548 3.252250 3.821848 4.588250 18 H 4.045033 2.698958 2.146835 3.463878 4.642954 19 H 4.923966 4.218358 2.778824 2.169928 3.457909 6 7 8 9 10 6 C 0.000000 7 H 4.932120 0.000000 8 H 2.180180 5.557817 0.000000 9 H 3.438156 3.705828 2.491034 0.000000 10 C 4.230049 1.083723 4.593147 2.664188 0.000000 11 C 3.692108 2.694849 5.303140 4.634371 2.885782 12 H 2.134667 4.934247 4.305260 5.003200 4.643451 13 H 1.087818 6.013945 2.463591 4.306866 5.315908 14 H 4.053613 3.719941 5.925129 5.577754 3.951685 15 O 4.661861 2.775180 5.871266 4.822211 2.870395 16 S 4.886460 2.545651 5.551025 4.091541 2.325960 17 O 4.859877 3.624563 5.116327 3.823378 3.032193 18 H 4.870230 1.801028 4.762401 2.443812 1.082704 19 H 4.614369 2.098148 6.007219 4.921856 2.682021 11 12 13 14 15 11 C 0.000000 12 H 2.658872 0.000000 13 H 4.590125 2.495501 0.000000 14 H 1.083279 2.462357 4.776175 0.000000 15 O 2.102871 4.039468 5.575299 2.529668 0.000000 16 S 3.115793 4.880318 5.858432 3.811085 1.451823 17 O 4.155625 5.302538 5.729660 4.809407 2.613081 18 H 3.967043 5.588991 5.929569 5.028562 3.705659 19 H 1.084534 3.720818 5.570222 1.811515 2.159720 16 17 18 19 16 S 0.000000 17 O 1.425873 0.000000 18 H 2.796224 3.172346 0.000000 19 H 3.050893 4.317325 3.713279 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 2.515695 -1.170898 -0.231200 2 6 0 1.427954 -1.401927 0.541344 3 6 0 0.489718 -0.335217 0.880694 4 6 0 0.762718 0.998549 0.352392 5 6 0 1.935797 1.173680 -0.498382 6 6 0 2.778603 0.149113 -0.766925 7 1 0 -1.244991 0.129350 2.085462 8 1 0 3.219777 -1.966132 -0.476594 9 1 0 1.215057 -2.393851 0.938822 10 6 0 -0.678296 -0.620665 1.546214 11 6 0 -0.129360 2.021851 0.524687 12 1 0 2.109808 2.171853 -0.901224 13 1 0 3.661610 0.279307 -1.388772 14 1 0 -0.058066 2.949516 -0.030155 15 8 0 -1.767299 1.132267 -0.448897 16 16 0 -2.065530 -0.279611 -0.289365 17 8 0 -1.817092 -1.382012 -1.158909 18 1 0 -0.909890 -1.627191 1.871050 19 1 0 -0.886664 2.041961 1.300768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575333 0.8107366 0.6888673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753975381473 -2.212677244211 -0.436904196293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698441735690 -2.649257522000 1.022991642888 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925432332089 -0.633468455018 1.664270782277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441328771126 1.886984908155 0.665924023975 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658126111541 2.217934233171 -0.941806398604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.250797871988 0.281782193668 -1.449278088754 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 -2.352692913812 0.244435781912 3.940951562848 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 6.084496435979 -3.715450931272 -0.900632584989 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 2.296124041708 -4.523723711181 1.774116703631 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 -1.281793201507 -1.172886857959 2.921920491757 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 -0.244455788069 3.820745215062 0.991514395165 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 3.986960030710 4.104208078044 -1.703066867688 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 6.919440937934 0.527812966024 -2.624398846923 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109728218814 5.573778066695 -0.056984047369 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 -3.339710598621 2.139674295912 -0.848292891716 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 S16 Shell 16 SPD 6 bf 43 - 51 -3.903286576186 -0.528388056715 -0.546821354883 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433806847708 -2.611623371918 -2.190020394389 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 H18 Shell 18 S 6 bf 56 - 56 -1.719443102007 -3.074945001590 3.535771680201 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.675551708066 3.858747441651 2.458094452797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0622045800 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Diels-Alder\TS\Endo\TS\MIN(TS-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825024433E-02 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -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=9.92D-05 Max=9.24D-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=9.93D-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 -- -1.16688 -1.09743 -1.08154 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -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 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29400 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16688 -1.09743 -1.08154 -1.01589 -0.98976 1 1 C 1S 0.01744 0.28016 -0.16940 0.37493 -0.15795 2 1PX -0.00948 -0.07614 0.03874 -0.01537 0.08769 3 1PY 0.00541 0.07246 -0.03902 0.06648 0.07890 4 1PZ 0.00375 0.03008 -0.01486 -0.00704 -0.07869 5 2 C 1S 0.03678 0.30295 -0.16237 0.15003 -0.36707 6 1PX -0.01453 0.00724 -0.01903 0.15422 0.04003 7 1PY 0.01570 0.10459 -0.04558 -0.00650 -0.01963 8 1PZ 0.00064 -0.03299 0.02464 -0.09604 -0.01962 9 3 C 1S 0.09722 0.38043 -0.12685 -0.27197 -0.30999 10 1PX -0.03425 0.03684 -0.04714 0.15042 0.04023 11 1PY 0.00677 0.03571 0.01150 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02570 -0.06011 -0.06058 13 4 C 1S 0.06816 0.38380 -0.10978 -0.27893 0.29205 14 1PX -0.02353 0.01061 -0.04870 0.16612 0.03749 15 1PY -0.01770 -0.05939 0.03624 -0.04587 0.19156 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 17 5 C 1S 0.02353 0.30722 -0.15153 0.14485 0.38240 18 1PX -0.01036 -0.03228 -0.00478 0.13182 -0.03104 19 1PY -0.00767 -0.09032 0.05330 -0.10975 0.01348 20 1PZ 0.00674 0.04646 -0.01385 -0.05438 0.01745 21 6 C 1S 0.01504 0.27691 -0.16407 0.36624 0.17676 22 1PX -0.00850 -0.09259 0.04631 -0.03901 -0.04930 23 1PY -0.00031 -0.00295 0.00636 -0.04771 0.13497 24 1PZ 0.00494 0.06167 -0.03271 0.03947 -0.00471 25 7 H 1S 0.04545 0.07305 0.00801 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08043 -0.05201 0.14334 -0.06410 27 9 H 1S 0.01326 0.09188 -0.05034 0.03755 -0.16769 28 10 C 1S 0.09884 0.18262 -0.02670 -0.30866 -0.30689 29 1PX -0.00116 0.08343 -0.03500 -0.07195 -0.09604 30 1PY 0.01571 0.03646 0.01515 -0.05435 0.02752 31 1PZ -0.04585 -0.04853 0.01272 0.04140 0.04129 32 11 C 1S 0.04406 0.20569 -0.00367 -0.33849 0.31397 33 1PX -0.00053 0.05322 -0.03964 -0.04411 0.08909 34 1PY -0.02947 -0.08543 0.00447 0.08566 -0.03168 35 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04008 36 12 H 1S 0.00664 0.09596 -0.04542 0.03480 0.17745 37 13 H 1S 0.00299 0.07871 -0.04976 0.13846 0.07088 38 14 H 1S 0.01078 0.06885 -0.00176 -0.11760 0.14625 39 15 O 1S 0.39513 0.16932 0.59363 0.15446 0.03067 40 1PX -0.02486 0.01491 -0.04288 -0.05876 0.02199 41 1PY -0.23577 -0.03176 -0.17856 -0.06509 0.01467 42 1PZ 0.00744 0.03344 0.04026 -0.03087 0.00264 43 16 S 1S 0.62512 -0.05899 0.05842 0.03922 -0.00587 44 1PX 0.12197 0.02339 0.01399 -0.03445 -0.01738 45 1PY 0.01081 0.16732 0.42116 0.08142 -0.00053 46 1PZ -0.18347 0.09982 0.09837 -0.05422 -0.04740 47 1D 0 -0.02558 -0.00854 -0.03373 -0.01125 -0.00118 48 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 49 1D-1 0.04963 -0.02977 -0.05368 -0.00610 0.00755 50 1D+2 -0.08189 0.00794 -0.02462 -0.01970 -0.00526 51 1D-2 0.00389 0.01390 0.03385 0.00481 0.00161 52 17 O 1S 0.47507 -0.28199 -0.47888 -0.02378 0.05897 53 1PX -0.02956 0.02665 0.03268 -0.00838 -0.00905 54 1PY 0.22480 -0.07529 -0.09052 0.00981 0.01409 55 1PZ 0.14909 -0.05984 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.03501 0.05693 -0.01692 -0.10551 -0.14019 57 19 H 1S 0.02620 0.08192 0.01763 -0.15045 0.09582 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27568 0.10344 -0.14673 0.19184 2 1PX -0.08463 0.16802 0.14114 -0.00150 0.04887 3 1PY -0.14294 0.05063 0.14544 0.10890 -0.12683 4 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28025 -0.19862 -0.29884 0.04898 -0.12705 6 1PX 0.16266 0.12119 0.01988 -0.15537 0.18489 7 1PY -0.05310 -0.07508 0.18804 0.06584 -0.06200 8 1PZ -0.08803 -0.06445 -0.06074 0.09163 -0.09874 9 3 C 1S -0.13618 -0.18339 0.20361 0.16175 -0.13088 10 1PX 0.14825 -0.22228 0.01401 0.04674 -0.09433 11 1PY 0.01979 -0.00033 0.30597 -0.09998 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02866 0.05403 13 4 C 1S 0.10886 -0.19992 0.21731 -0.14604 0.16046 14 1PX -0.13706 -0.17437 -0.10162 -0.08219 0.11980 15 1PY 0.14116 0.14447 -0.25720 -0.06330 0.03446 16 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08918 17 5 C 1S -0.30084 -0.17141 -0.28633 -0.07348 0.10649 18 1PX -0.13935 0.14441 -0.05281 0.15105 -0.18573 19 1PY 0.06895 -0.04312 -0.17302 -0.07632 0.08887 20 1PZ 0.07017 -0.08816 0.08590 -0.08114 0.10135 21 6 C 1S -0.26364 0.30221 0.10912 0.16769 -0.18834 22 1PX 0.03379 0.11957 0.06545 0.05361 -0.07108 23 1PY -0.20568 -0.15398 -0.22695 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05286 0.07415 25 7 H 1S -0.13516 0.20958 -0.07439 -0.10494 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11078 0.16355 27 9 H 1S 0.11608 -0.07447 -0.25268 0.02458 -0.06670 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16668 -0.10619 30 1PY 0.00326 0.02337 0.14303 -0.01675 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13810 32 11 C 1S 0.36729 0.27445 -0.15000 0.12074 -0.20913 33 1PX 0.01726 -0.09133 0.02570 -0.14436 0.10423 34 1PY -0.00272 0.05760 -0.17512 0.07429 -0.11821 35 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07160 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05753 37 13 H 1S -0.12725 0.19353 0.05821 0.12448 -0.15393 38 14 H 1S 0.16776 0.13580 -0.17390 0.08561 -0.13452 39 15 O 1S 0.05733 -0.05196 -0.03154 0.41806 0.29722 40 1PX 0.03523 0.04910 -0.00431 0.07436 0.01832 41 1PY 0.03717 0.03396 -0.03246 0.25310 0.15716 42 1PZ 0.00897 0.05786 -0.01114 -0.02184 -0.04154 43 16 S 1S -0.04024 0.03296 -0.00693 -0.41636 -0.31011 44 1PX -0.01673 0.03054 0.00519 0.01563 0.02093 45 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 46 1PZ -0.05380 0.07897 -0.02597 -0.08777 -0.00339 47 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 48 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 49 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 50 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 51 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 52 17 O 1S 0.06569 -0.01845 -0.00130 0.40034 0.31362 53 1PX -0.00669 0.00849 0.00029 0.03161 0.03585 54 1PY 0.00565 -0.00715 0.00760 -0.14191 -0.15211 55 1PZ -0.01140 0.02218 -0.01047 -0.13651 -0.11188 56 18 H 1S -0.14840 0.15593 -0.17932 -0.06041 0.15028 57 19 H 1S 0.15465 0.19283 -0.06937 0.12475 -0.16431 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 0.03727 -0.02565 0.18476 -0.01429 -0.02108 2 1PX 0.25918 -0.12187 0.10277 -0.04038 0.13823 3 1PY -0.22776 -0.24831 -0.12713 0.01216 -0.11628 4 1PZ -0.11134 0.14842 -0.04243 -0.07616 -0.02685 5 2 C 1S 0.00620 0.07845 -0.18115 0.00659 -0.00803 6 1PX -0.11176 0.19915 0.05140 -0.07880 -0.04876 7 1PY -0.22486 -0.20048 0.18749 -0.05287 -0.05407 8 1PZ 0.12768 -0.07264 -0.10219 -0.08091 0.08925 9 3 C 1S 0.10236 -0.02696 0.20188 -0.05862 0.02352 10 1PX -0.15139 -0.08172 -0.16005 -0.10868 0.12601 11 1PY -0.05271 0.27297 -0.03031 -0.07569 0.08707 12 1PZ 0.09880 -0.01192 0.05992 -0.20843 -0.02674 13 4 C 1S 0.09190 -0.02705 -0.21227 0.01084 0.06880 14 1PX -0.11644 -0.17189 0.10945 -0.11265 0.09375 15 1PY 0.15452 -0.16601 -0.14002 -0.01969 -0.13594 16 1PZ 0.02313 0.17009 -0.05929 -0.21459 0.02853 17 5 C 1S 0.00556 0.08366 0.17286 -0.01085 0.01848 18 1PX -0.00726 0.23842 0.00774 -0.08598 -0.04001 19 1PY 0.27422 0.02788 0.20118 -0.05545 0.01572 20 1PZ -0.07677 -0.16296 -0.07576 -0.05892 0.05473 21 6 C 1S 0.03859 -0.03063 -0.19098 0.01700 -0.01866 22 1PX 0.30360 -0.01606 -0.14046 -0.04007 0.10128 23 1PY -0.00763 0.30611 -0.03167 -0.03915 0.03066 24 1PZ -0.20126 -0.07351 0.09187 -0.05559 -0.04724 25 7 H 1S -0.18854 0.14149 -0.11889 -0.11849 0.02531 26 8 H 1S 0.25526 0.03186 0.21005 -0.02025 0.12016 27 9 H 1S 0.17605 0.10699 -0.24343 0.02851 0.06252 28 10 C 1S -0.06815 -0.05981 -0.02747 -0.04064 -0.01656 29 1PX 0.25319 -0.06636 0.26016 -0.09831 -0.07587 30 1PY -0.02639 0.32440 0.11957 -0.11921 -0.06327 31 1PZ -0.14569 -0.02014 -0.21399 -0.22730 0.09510 32 11 C 1S -0.06474 -0.05332 0.01707 -0.04893 -0.03256 33 1PX 0.22170 -0.17262 -0.20519 -0.07227 -0.13488 34 1PY -0.15023 -0.20806 0.29066 -0.13079 -0.00041 35 1PZ -0.09526 0.21578 -0.00985 -0.19774 0.06729 36 12 H 1S 0.18349 0.11602 0.24061 -0.03695 -0.00014 37 13 H 1S 0.25328 0.02635 -0.21267 0.00538 0.07161 38 14 H 1S -0.07233 -0.22059 0.18060 -0.03612 -0.04290 39 15 O 1S -0.01548 -0.02771 0.00330 0.09497 0.27027 40 1PX -0.02270 0.07673 0.04006 0.45802 -0.05682 41 1PY -0.06264 -0.00538 0.04543 0.12521 0.48179 42 1PZ -0.09601 0.13694 0.01596 0.15935 -0.00974 43 16 S 1S -0.03073 -0.00735 0.01928 0.00647 0.07336 44 1PX 0.00188 0.06361 0.04072 0.39722 -0.22154 45 1PY 0.03501 0.00449 -0.02762 -0.18224 -0.30995 46 1PZ -0.08733 0.08973 -0.00889 0.21491 -0.00510 47 1D 0 -0.00267 -0.00280 0.00172 -0.01161 0.01558 48 1D+1 -0.00336 0.00290 -0.00068 -0.01494 0.01175 49 1D-1 -0.01246 0.01549 0.00857 0.01636 0.06066 50 1D+2 -0.00076 0.00395 0.00909 0.03260 -0.01038 51 1D-2 0.00188 0.00698 -0.00374 0.00077 -0.02735 52 17 O 1S -0.00679 0.05618 -0.05061 -0.08535 -0.25813 53 1PX 0.00313 0.04406 0.01648 0.29472 -0.30344 54 1PY 0.02290 -0.05165 0.05082 -0.00580 0.20708 55 1PZ -0.04024 0.00129 0.03783 0.26848 0.35890 56 18 H 1S -0.07795 -0.21223 -0.17338 0.02491 0.06889 57 19 H 1S -0.19354 0.16450 0.10399 -0.08801 0.09188 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 1 1 C 1S -0.02187 0.03193 0.05398 -0.04949 0.00716 2 1PX 0.17869 -0.23995 -0.09814 -0.12996 0.09952 3 1PY -0.04141 0.11253 0.13241 0.02551 0.33998 4 1PZ -0.10193 0.12753 0.00215 0.02960 -0.01309 5 2 C 1S 0.02376 0.05968 -0.02715 0.05498 0.06996 6 1PX -0.18485 0.11682 0.03919 0.06127 -0.08356 7 1PY 0.06888 0.40581 0.02040 -0.12808 -0.03324 8 1PZ 0.10007 -0.17741 -0.07197 -0.05218 0.21987 9 3 C 1S 0.03931 0.04621 -0.03069 0.01776 -0.04983 10 1PX 0.21364 0.15736 -0.19043 -0.15520 0.01940 11 1PY -0.03504 -0.03193 -0.13921 0.07406 -0.14790 12 1PZ -0.14801 -0.08091 0.08457 0.01859 0.20635 13 4 C 1S 0.02346 -0.04402 -0.02539 -0.01000 -0.05467 14 1PX 0.17792 -0.17298 -0.15880 0.01770 0.13880 15 1PY -0.12353 0.06540 0.24167 -0.02057 0.22699 16 1PZ -0.05116 0.06958 0.03756 -0.13015 0.01361 17 5 C 1S 0.01947 -0.06579 0.01679 -0.06879 0.04245 18 1PX -0.14708 0.06084 0.08303 -0.07923 -0.08196 19 1PY 0.17229 0.40626 -0.01151 -0.10184 0.18469 20 1PZ 0.06742 -0.17331 -0.05851 0.00145 0.14733 21 6 C 1S -0.03619 -0.03056 0.01381 0.05909 0.02612 22 1PX 0.20461 0.23918 -0.18041 0.03968 0.03050 23 1PY -0.11154 -0.06664 -0.04196 0.00137 -0.28759 24 1PZ -0.09226 -0.14959 0.11778 -0.08937 0.20261 25 7 H 1S 0.07335 0.09713 -0.20747 0.17894 0.18922 26 8 H 1S 0.11426 -0.17797 -0.09181 -0.11136 -0.13534 27 9 H 1S 0.02139 -0.29555 -0.05240 0.08179 0.12640 28 10 C 1S -0.06369 0.02050 -0.01737 0.02973 -0.02586 29 1PX -0.20494 -0.13070 0.18685 0.00439 0.06033 30 1PY 0.00253 0.02105 -0.13434 0.43048 0.38981 31 1PZ 0.02512 0.09364 -0.20412 -0.08184 0.05960 32 11 C 1S -0.02745 -0.02141 0.01516 -0.03230 -0.04341 33 1PX -0.13819 0.11000 0.10617 0.15899 -0.01854 34 1PY 0.10658 -0.08604 -0.26425 0.25770 -0.12938 35 1PZ 0.09388 -0.08808 0.07898 -0.37963 0.16334 36 12 H 1S 0.09215 0.29313 0.02060 -0.10803 0.09915 37 13 H 1S 0.13020 0.17885 -0.15484 0.09506 -0.07940 38 14 H 1S 0.01228 -0.01756 -0.18781 0.29803 -0.17256 39 15 O 1S -0.08591 0.05093 0.05637 0.05410 0.03581 40 1PX -0.12506 0.02935 -0.23416 -0.11549 0.12702 41 1PY -0.12771 0.06867 0.09114 0.10286 0.05870 42 1PZ 0.40030 -0.05093 0.28488 0.05761 0.02351 43 16 S 1S 0.07593 -0.00170 0.08336 0.05281 -0.02534 44 1PX -0.04419 -0.00839 -0.24939 -0.12811 0.11597 45 1PY 0.07930 -0.05550 -0.06349 -0.05519 -0.05337 46 1PZ 0.34100 -0.00659 0.24277 0.13855 -0.02365 47 1D 0 -0.04885 0.00614 -0.04650 -0.01241 0.00823 48 1D+1 0.01744 -0.00050 0.03381 0.02080 -0.01474 49 1D-1 0.01014 0.00269 0.02948 0.00886 0.02580 50 1D+2 -0.04063 0.00252 -0.05451 -0.01553 0.00855 51 1D-2 0.00597 -0.00169 -0.00105 -0.00290 -0.00701 52 17 O 1S 0.20929 -0.04084 0.06791 0.02771 -0.06068 53 1PX 0.03614 -0.02998 -0.24965 -0.14105 0.10618 54 1PY -0.37231 0.03602 -0.27032 -0.14051 0.12737 55 1PZ 0.02253 0.05639 0.17381 0.10488 0.08065 56 18 H 1S 0.00472 0.02794 0.00585 -0.28427 -0.27239 57 19 H 1S 0.12418 -0.11247 -0.01218 -0.27503 0.09299 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S -0.00163 0.03049 0.00689 0.01486 0.00819 2 1PX 0.11074 0.28663 -0.07792 0.02809 0.05028 3 1PY -0.03928 -0.07552 -0.01362 0.31418 0.07637 4 1PZ 0.32502 -0.08947 -0.24445 -0.01783 0.02512 5 2 C 1S -0.02773 0.00491 0.00712 -0.01802 -0.00695 6 1PX 0.25211 -0.22495 -0.18172 0.06700 0.02088 7 1PY 0.09007 0.15408 -0.06970 -0.30201 -0.05386 8 1PZ 0.17330 0.21048 -0.14178 0.10410 0.06678 9 3 C 1S 0.02286 0.05794 0.00767 0.00237 0.01047 10 1PX 0.08805 0.26406 0.00374 -0.03812 0.01316 11 1PY 0.08961 -0.09196 0.01524 0.34539 0.09026 12 1PZ 0.21230 -0.04260 -0.10916 -0.05557 -0.02377 13 4 C 1S 0.02279 -0.06338 -0.00113 0.01128 0.01115 14 1PX 0.14893 -0.27710 -0.01794 -0.11982 -0.10700 15 1PY 0.06820 0.04911 0.01511 -0.28991 -0.06190 16 1PZ 0.27283 0.08628 0.15362 0.15395 0.04629 17 5 C 1S -0.03335 -0.00308 -0.00502 -0.01065 -0.01874 18 1PX 0.22448 0.26396 0.03538 0.10738 0.08865 19 1PY -0.01658 -0.07995 0.01519 0.25270 0.05096 20 1PZ 0.25874 -0.18730 -0.11827 -0.09239 -0.05118 21 6 C 1S 0.00549 -0.02910 -0.00092 0.01795 0.00650 22 1PX 0.19357 -0.25698 -0.15972 -0.03880 -0.02852 23 1PY 0.20736 0.10008 -0.07033 -0.25491 -0.03232 24 1PZ 0.22890 0.15145 -0.08846 0.17815 0.08674 25 7 H 1S -0.10201 0.16649 0.05011 -0.10169 -0.02818 26 8 H 1S 0.01963 0.23747 0.01738 -0.17207 -0.02072 27 9 H 1S -0.06657 -0.01356 0.04384 0.24683 0.05706 28 10 C 1S -0.01310 -0.05462 -0.01166 -0.02088 -0.01033 29 1PX 0.09837 -0.16788 -0.10487 -0.05103 -0.03001 30 1PY -0.10081 0.12031 0.04588 -0.17562 -0.06271 31 1PZ 0.01522 0.19120 -0.02754 -0.00377 0.00907 32 11 C 1S 0.00245 0.03784 0.02886 -0.02394 -0.01988 33 1PX 0.18272 0.15947 0.14553 -0.05427 0.04852 34 1PY 0.14395 -0.09795 0.07634 0.13260 0.01237 35 1PZ -0.00643 -0.21884 0.17708 -0.08400 -0.15187 36 12 H 1S -0.07575 0.03089 0.05144 0.24622 0.06162 37 13 H 1S 0.04228 -0.24986 -0.07410 -0.12846 -0.06260 38 14 H 1S 0.10695 0.05578 0.00493 0.12879 0.06988 39 15 O 1S 0.04374 0.00147 0.04437 -0.00841 -0.00583 40 1PX 0.01554 0.14007 -0.46466 0.11623 -0.32793 41 1PY -0.02688 -0.04913 0.08801 -0.08748 0.26556 42 1PZ 0.03721 -0.00701 -0.34550 -0.12972 0.51021 43 16 S 1S 0.00176 0.01393 -0.02029 0.01518 0.00920 44 1PX 0.15967 -0.01851 0.05206 -0.01908 -0.00136 45 1PY -0.07425 -0.01705 -0.04470 -0.01180 0.07675 46 1PZ 0.14037 0.02933 0.01626 0.00643 0.02168 47 1D 0 -0.05228 -0.00899 -0.03631 -0.01721 0.07004 48 1D+1 -0.02177 0.00639 -0.03871 0.01338 -0.02848 49 1D-1 -0.01105 -0.00252 -0.07587 -0.03892 0.12108 50 1D+2 -0.03279 -0.00838 -0.02054 -0.00536 0.04001 51 1D-2 -0.02978 0.03572 -0.12947 0.04138 -0.10621 52 17 O 1S -0.00496 0.00502 -0.01090 0.01009 0.00142 53 1PX 0.26795 -0.10737 0.47262 -0.13637 0.32071 54 1PY -0.14344 -0.07517 -0.11351 -0.15199 0.45469 55 1PZ 0.29539 0.04286 0.29301 0.03709 -0.28774 56 18 H 1S 0.05070 -0.04601 -0.02519 0.13926 0.04938 57 19 H 1S -0.11055 -0.18917 0.02598 -0.05169 -0.11268 26 27 28 29 30 O O O O V Eigenvalues -- -0.39985 -0.37827 -0.34187 -0.31062 -0.03546 1 1 C 1S 0.00448 0.00096 0.00158 0.00369 0.00034 2 1PX -0.10423 -0.22120 -0.05865 -0.13550 0.19446 3 1PY -0.01527 -0.09224 -0.02303 -0.05193 0.08144 4 1PZ -0.09666 -0.35666 -0.08195 -0.18453 0.29680 5 2 C 1S -0.02149 0.00095 -0.00418 -0.01102 -0.00904 6 1PX 0.10363 -0.25593 0.05758 -0.15897 -0.13981 7 1PY -0.01865 -0.10345 0.01740 -0.07862 -0.07093 8 1PZ 0.06157 -0.37370 0.07664 -0.27849 -0.23029 9 3 C 1S 0.01649 0.01242 0.00863 0.00430 0.01239 10 1PX 0.15785 0.01320 0.13216 0.05244 -0.17924 11 1PY 0.11686 0.02546 0.05736 0.01485 -0.04834 12 1PZ 0.35683 -0.01765 0.22633 0.14545 -0.30013 13 4 C 1S 0.01277 0.00724 0.00845 0.00244 0.00354 14 1PX 0.01357 0.20923 0.16361 -0.11145 -0.03910 15 1PY -0.03585 0.09705 0.08305 -0.06931 -0.03797 16 1PZ 0.01099 0.37554 0.25465 -0.17912 -0.05787 17 5 C 1S 0.00056 -0.01733 -0.00362 0.00972 -0.01194 18 1PX -0.20840 0.19965 -0.07466 0.14287 -0.16009 19 1PY -0.07393 0.07084 -0.03705 0.07151 -0.07348 20 1PZ -0.28634 0.22084 -0.12051 0.24813 -0.27248 21 6 C 1S 0.00268 0.00274 0.00184 -0.00172 0.00091 22 1PX -0.21283 0.00199 -0.16256 0.16606 0.09776 23 1PY -0.10768 0.01226 -0.06426 0.06275 0.04284 24 1PZ -0.34337 0.04000 -0.24053 0.23771 0.15011 25 7 H 1S -0.02400 0.00906 -0.06032 0.00561 0.03854 26 8 H 1S -0.02954 0.00573 -0.00169 -0.00650 -0.00267 27 9 H 1S 0.00653 0.00870 -0.00154 -0.00515 0.00700 28 10 C 1S -0.03818 0.00160 -0.02784 -0.05733 -0.04037 29 1PX 0.29366 -0.01892 0.01816 0.28193 0.21123 30 1PY -0.04290 0.00253 -0.02824 -0.00184 0.01416 31 1PZ 0.38784 0.01222 -0.03822 0.39113 0.30781 32 11 C 1S -0.00846 -0.02845 -0.02554 0.01567 -0.03005 33 1PX -0.01660 0.21307 0.10198 -0.24962 0.32524 34 1PY 0.02211 0.14209 0.05455 -0.16349 0.20202 35 1PZ -0.03390 0.10936 0.07709 -0.25133 0.33662 36 12 H 1S 0.00691 0.00636 -0.00269 0.00190 0.00493 37 13 H 1S 0.01172 -0.01741 -0.00075 0.00583 -0.00292 38 14 H 1S 0.02583 0.05520 0.00129 -0.01468 -0.00334 39 15 O 1S -0.01921 0.04051 0.03105 -0.05286 0.04919 40 1PX 0.04157 0.20506 0.26778 0.04665 0.20261 41 1PY -0.17932 -0.08990 0.29798 0.10167 0.02076 42 1PZ 0.25910 0.25071 -0.12150 -0.05767 0.10052 43 16 S 1S -0.12816 -0.12409 0.40075 0.22269 0.06945 44 1PX 0.05685 0.10186 -0.09572 -0.19454 -0.18851 45 1PY 0.01824 -0.02370 -0.07418 0.03701 -0.04998 46 1PZ -0.07163 -0.01442 0.26012 0.00780 -0.01122 47 1D 0 -0.08088 -0.00551 0.11076 0.00096 -0.01036 48 1D+1 -0.02486 0.01595 -0.00136 -0.03539 -0.03052 49 1D-1 0.07676 0.08470 -0.10790 -0.06422 0.00146 50 1D+2 -0.11434 -0.04961 0.22883 0.08440 0.05578 51 1D-2 0.00826 0.06147 0.01240 -0.02908 0.02784 52 17 O 1S -0.02271 -0.01577 0.01665 0.00309 -0.01201 53 1PX 0.05395 -0.20833 0.11623 0.22850 0.11347 54 1PY 0.02673 0.14323 -0.12528 -0.15793 -0.02206 55 1PZ 0.29367 -0.00900 -0.38176 -0.00870 -0.01159 56 18 H 1S 0.05507 0.00596 -0.00528 0.01738 0.00935 57 19 H 1S -0.01371 -0.08125 -0.03798 0.01147 -0.01291 31 32 33 34 35 V V V V V Eigenvalues -- -0.00814 0.02267 0.03184 0.04512 0.09321 1 1 C 1S -0.00101 -0.00009 -0.00204 0.00245 0.00571 2 1PX -0.02222 -0.10035 -0.14848 0.21045 0.18655 3 1PY -0.01017 -0.04317 -0.06142 0.08909 0.08104 4 1PZ -0.03381 -0.14833 -0.23564 0.32171 0.29077 5 2 C 1S -0.00662 -0.00195 -0.00827 -0.00243 -0.00428 6 1PX -0.05902 0.01758 0.25218 -0.11396 -0.18810 7 1PY -0.03437 0.00234 0.08446 -0.04839 -0.07510 8 1PZ -0.10456 0.02247 0.36251 -0.17603 -0.28381 9 3 C 1S -0.00389 0.02479 0.00337 -0.02123 0.03617 10 1PX 0.14020 0.11882 -0.15319 -0.10775 0.19562 11 1PY 0.05252 0.05460 -0.05226 -0.06358 0.10299 12 1PZ 0.18628 0.21951 -0.28390 -0.17778 0.33792 13 4 C 1S -0.00757 -0.01521 -0.00804 0.02058 -0.03406 14 1PX -0.12985 -0.10271 -0.16421 0.12419 -0.19250 15 1PY -0.05621 -0.05371 -0.09454 0.05250 -0.08690 16 1PZ -0.19847 -0.16522 -0.26924 0.21024 -0.32656 17 5 C 1S -0.00198 0.00448 -0.00981 0.00286 0.00323 18 1PX -0.08948 -0.06743 0.26146 0.09758 0.19293 19 1PY -0.03869 -0.02723 0.10692 0.04223 0.08326 20 1PZ -0.13871 -0.08703 0.35878 0.15046 0.28942 21 6 C 1S 0.00140 0.00110 -0.00079 -0.00278 -0.00386 22 1PX 0.13515 0.11996 -0.13828 -0.19240 -0.18862 23 1PY 0.05655 0.04823 -0.06171 -0.08088 -0.07837 24 1PZ 0.20563 0.18184 -0.21093 -0.29362 -0.28916 25 7 H 1S -0.04459 -0.02866 0.01933 0.00363 -0.02971 26 8 H 1S -0.00125 -0.00063 -0.00298 -0.00199 -0.00171 27 9 H 1S 0.00157 -0.00076 0.00296 -0.00167 0.00680 28 10 C 1S -0.05026 0.01459 -0.03755 -0.04601 0.02521 29 1PX 0.09939 -0.10399 0.16912 0.15400 -0.14513 30 1PY -0.00824 -0.00803 0.00567 -0.00335 0.00483 31 1PZ 0.14307 -0.16402 0.22975 0.19295 -0.16371 32 11 C 1S 0.00154 0.01108 -0.00549 0.01872 0.00568 33 1PX 0.10626 0.07107 0.21391 -0.21100 0.15287 34 1PY 0.06368 0.04330 0.12382 -0.12091 0.08023 35 1PZ 0.12106 0.08829 0.21792 -0.20425 0.13973 36 12 H 1S 0.00026 -0.00037 0.00187 0.00144 -0.00713 37 13 H 1S -0.00122 0.00094 -0.00418 0.00197 0.00185 38 14 H 1S -0.01026 -0.00656 -0.01346 0.01728 -0.02411 39 15 O 1S 0.01287 0.10001 0.04088 0.02251 0.04711 40 1PX -0.26867 0.13191 0.02216 -0.08279 0.00351 41 1PY 0.06696 -0.29557 -0.01177 -0.14232 -0.04245 42 1PZ -0.12899 -0.15768 -0.00555 -0.20516 0.09274 43 16 S 1S 0.04106 -0.17549 0.02148 -0.07277 0.00053 44 1PX 0.60123 -0.42771 0.02323 0.01988 -0.03216 45 1PY -0.12418 -0.12794 -0.08789 -0.06524 -0.15935 46 1PZ 0.32413 0.43624 0.12961 0.44789 -0.15171 47 1D 0 0.05869 -0.00704 0.00178 0.01405 -0.02378 48 1D+1 0.03528 -0.08701 -0.01915 -0.05620 0.02735 49 1D-1 -0.01616 0.06041 0.00057 0.03999 -0.06542 50 1D+2 -0.02528 -0.12329 0.00464 -0.10653 0.01391 51 1D-2 0.01007 0.02507 0.02144 0.00038 0.03669 52 17 O 1S -0.00656 0.09225 -0.00044 0.07024 -0.05582 53 1PX -0.30379 0.15161 -0.00935 -0.05158 0.04892 54 1PY 0.03320 0.35068 0.03487 0.22899 -0.06986 55 1PZ -0.17775 0.00500 -0.05487 -0.04840 -0.05521 56 18 H 1S -0.00952 -0.00748 0.00118 -0.01248 0.00425 57 19 H 1S 0.02330 0.01798 0.00981 0.00286 0.01669 36 37 38 39 40 V V V V V Eigenvalues -- 0.10419 0.14093 0.14311 0.15866 0.16929 1 1 C 1S 0.00069 0.06623 -0.02311 -0.17004 0.16970 2 1PX 0.03530 0.07483 0.11460 -0.04580 0.16709 3 1PY 0.01565 0.22721 -0.06837 -0.33917 0.31229 4 1PZ 0.05102 -0.11625 -0.05088 0.12183 -0.19647 5 2 C 1S -0.00214 0.05518 -0.17347 -0.11806 -0.14735 6 1PX -0.03370 -0.00678 0.30466 0.10511 0.28262 7 1PY -0.01602 0.15989 -0.29379 -0.16939 -0.15201 8 1PZ -0.05671 -0.03386 -0.13268 -0.01899 -0.14178 9 3 C 1S 0.01247 0.11937 0.14077 0.42700 0.23708 10 1PX 0.05206 0.04965 0.34551 0.12273 0.13702 11 1PY 0.03120 0.46997 -0.27462 0.17311 -0.21445 12 1PZ 0.07246 -0.15651 -0.12479 -0.15341 -0.04137 13 4 C 1S -0.01692 -0.05886 0.09479 -0.35235 -0.16149 14 1PX -0.05435 0.21682 0.33495 -0.10570 -0.22109 15 1PY -0.02663 0.43056 -0.09504 0.33763 -0.00221 16 1PZ -0.11291 -0.24830 -0.17328 0.00380 0.15070 17 5 C 1S -0.00248 -0.10996 -0.14090 0.12573 0.13903 18 1PX 0.04975 0.15487 0.30724 -0.16260 -0.29308 19 1PY 0.01996 0.14355 -0.03281 -0.05028 0.14347 20 1PZ 0.06282 -0.15689 -0.20628 0.11830 0.15467 21 6 C 1S -0.00117 -0.05682 0.00980 0.18094 -0.13104 22 1PX -0.03594 0.03983 0.09452 -0.09715 -0.03377 23 1PY -0.01502 0.24184 -0.10951 -0.30813 0.41393 24 1PZ -0.05711 -0.08430 -0.02816 0.15093 -0.09154 25 7 H 1S -0.02011 -0.06523 0.14942 0.00641 0.10038 26 8 H 1S -0.00103 0.05678 -0.17097 -0.07458 -0.07710 27 9 H 1S 0.00359 0.18396 -0.02548 -0.04313 0.12128 28 10 C 1S -0.00099 0.02887 0.06464 -0.10259 -0.06587 29 1PX -0.02008 0.08697 0.13139 -0.08399 -0.05461 30 1PY -0.01284 0.08907 -0.04140 0.01004 -0.07390 31 1PZ -0.03674 -0.02688 -0.11079 0.05509 0.01520 32 11 C 1S -0.01124 -0.03450 0.10057 0.04833 0.02271 33 1PX 0.11090 -0.03758 0.14705 -0.02455 -0.04121 34 1PY 0.05897 0.10112 -0.13045 0.04345 0.00118 35 1PZ 0.09809 -0.09224 -0.08762 -0.03712 0.04916 36 12 H 1S -0.00298 -0.18690 0.03168 0.02035 -0.17158 37 13 H 1S -0.00151 -0.10078 -0.13691 0.08153 0.04777 38 14 H 1S -0.02011 -0.15603 -0.04230 -0.12289 0.02152 39 15 O 1S -0.16447 0.00125 0.00063 -0.00075 -0.00078 40 1PX 0.15170 -0.00095 0.00124 -0.00439 -0.00106 41 1PY 0.28835 -0.01019 -0.00342 -0.00161 0.00251 42 1PZ -0.14116 -0.00365 0.00158 -0.00132 0.00138 43 16 S 1S 0.00722 -0.00152 -0.00077 0.00155 0.00134 44 1PX 0.01020 -0.00643 -0.00206 0.00261 0.00351 45 1PY 0.70647 -0.01081 -0.00277 -0.00338 0.00225 46 1PZ 0.16321 0.00497 -0.00804 0.00219 -0.00164 47 1D 0 0.12302 -0.00578 -0.00023 -0.00167 0.00185 48 1D+1 -0.03173 -0.00079 0.00168 -0.00326 -0.00198 49 1D-1 0.24982 -0.00288 -0.00310 -0.00173 -0.00005 50 1D+2 0.07030 -0.00420 -0.00198 -0.00373 -0.00086 51 1D-2 -0.14533 0.00438 -0.00117 0.00056 -0.00201 52 17 O 1S 0.16923 -0.00086 -0.00160 -0.00077 -0.00029 53 1PX -0.11595 0.00400 0.00197 0.00068 -0.00113 54 1PY 0.11649 0.00289 -0.00238 -0.00098 -0.00185 55 1PZ 0.29300 -0.00394 -0.00040 -0.00251 -0.00006 56 18 H 1S 0.02147 0.14545 -0.05885 0.09318 -0.05111 57 19 H 1S -0.00360 0.11425 0.11375 -0.02935 -0.10500 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 -0.23122 -0.15213 -0.03383 0.45053 0.02002 2 1PX 0.19469 -0.00293 0.32822 -0.11308 0.06971 3 1PY 0.02130 -0.05332 -0.13541 -0.12060 0.00691 4 1PZ -0.12878 0.02444 -0.17643 0.10359 -0.04825 5 2 C 1S 0.17964 0.02218 0.27253 -0.21826 0.04241 6 1PX 0.14249 0.05883 0.15238 -0.29257 -0.01096 7 1PY 0.17571 -0.07351 0.04075 -0.10439 0.14904 8 1PZ -0.14893 -0.03250 -0.11121 0.21637 -0.03385 9 3 C 1S -0.30741 -0.18681 0.04011 -0.12123 -0.06444 10 1PX 0.26310 0.28061 -0.12255 0.20197 -0.06547 11 1PY 0.15367 -0.07103 -0.04140 0.04591 0.10551 12 1PZ -0.17103 -0.10916 0.08076 -0.11628 0.03414 13 4 C 1S -0.26524 0.32853 0.21303 0.05077 -0.07843 14 1PX -0.05572 -0.27103 -0.17419 -0.08572 -0.13829 15 1PY -0.12082 0.20754 0.16270 0.07658 0.00137 16 1PZ 0.07738 0.06161 0.03818 0.01410 0.10759 17 5 C 1S 0.16529 -0.21576 0.23303 0.22516 0.19128 18 1PX -0.08919 -0.10838 0.14495 0.13042 0.01683 19 1PY -0.16878 0.15323 -0.11876 -0.02915 -0.21900 20 1PZ 0.10980 0.04471 -0.05733 -0.07640 0.04992 21 6 C 1S -0.08933 0.24749 0.00707 -0.26444 -0.21015 22 1PX 0.06587 -0.18972 0.28323 0.03680 0.08697 23 1PY -0.11812 0.07816 -0.15717 -0.06185 -0.10800 24 1PZ -0.01274 0.09404 -0.14580 -0.00462 -0.02542 25 7 H 1S -0.05909 0.16755 -0.11011 0.08881 0.39033 26 8 H 1S 0.04627 0.09903 -0.31723 -0.32875 -0.06477 27 9 H 1S 0.10685 -0.07508 -0.11414 -0.05010 0.10842 28 10 C 1S 0.21986 0.11683 -0.00822 0.04273 -0.11731 29 1PX 0.32502 0.27302 -0.13130 0.19547 0.12375 30 1PY 0.19497 -0.02750 0.01380 0.07243 -0.32842 31 1PZ -0.18311 -0.18479 0.09205 -0.13509 -0.10567 32 11 C 1S 0.16171 -0.30271 -0.12923 0.01331 -0.13589 33 1PX 0.04086 -0.20964 -0.21604 -0.13888 0.23531 34 1PY -0.17259 0.30853 0.19098 0.05895 0.14361 35 1PZ 0.08104 0.01676 0.09497 0.10347 -0.30564 36 12 H 1S 0.08355 0.07007 -0.11633 -0.18957 0.05269 37 13 H 1S 0.02479 -0.00723 -0.31024 0.19367 0.09526 38 14 H 1S 0.06983 -0.00542 0.01797 0.01865 -0.18508 39 15 O 1S 0.00220 -0.00057 -0.00037 0.00084 -0.00126 40 1PX -0.00795 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 S 1S -0.00352 -0.00170 0.00156 -0.00137 -0.00062 44 1PX -0.01085 -0.00881 -0.00007 -0.00322 0.00423 45 1PY -0.00402 0.00199 0.00270 -0.00100 -0.00161 46 1PZ -0.00389 -0.00381 0.00129 -0.00079 -0.00019 47 1D 0 -0.00600 -0.00261 0.00169 -0.00329 -0.00206 48 1D+1 0.01023 0.00236 -0.00162 0.00381 -0.00785 49 1D-1 0.00156 0.00238 0.00061 0.00224 -0.00135 50 1D+2 0.00428 0.00325 -0.00088 0.00122 0.00206 51 1D-2 -0.00264 0.00332 0.00234 0.00018 0.00106 52 17 O 1S -0.00031 0.00050 0.00063 -0.00019 -0.00055 53 1PX 0.00340 0.00277 0.00093 0.00055 -0.00292 54 1PY 0.00157 0.00093 0.00004 0.00084 -0.00063 55 1PZ 0.00097 0.00206 0.00100 -0.00061 -0.00186 56 18 H 1S 0.15246 -0.01733 -0.02450 0.10350 -0.16993 57 19 H 1S -0.17382 0.07008 -0.10640 -0.17659 0.42276 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22320 0.22498 1 1 C 1S -0.04371 0.08831 0.15117 -0.23700 -0.05272 2 1PX -0.00925 0.02630 0.15495 -0.18153 0.23488 3 1PY -0.06437 -0.00176 -0.10126 0.21893 -0.20400 4 1PZ 0.02518 -0.01814 -0.07553 0.05980 -0.09847 5 2 C 1S 0.07144 -0.21051 0.09608 -0.12080 0.04998 6 1PX -0.03626 0.06331 -0.02097 0.13907 0.09473 7 1PY -0.00735 0.15768 -0.09732 -0.04126 0.19626 8 1PZ 0.02223 -0.08070 0.04312 -0.07731 -0.11303 9 3 C 1S 0.01210 0.12224 -0.05337 0.05868 -0.03702 10 1PX -0.02034 -0.01566 0.01044 0.04524 -0.03671 11 1PY 0.11403 -0.04335 -0.08774 -0.21350 0.01955 12 1PZ -0.00016 0.01890 -0.00893 0.01087 0.01373 13 4 C 1S -0.11441 0.08764 -0.03334 0.15169 0.06259 14 1PX 0.02427 -0.02297 -0.04305 -0.11072 0.06900 15 1PY 0.02203 0.20962 -0.09865 0.03901 -0.01987 16 1PZ -0.03494 -0.06932 0.08328 0.05717 -0.04279 17 5 C 1S 0.12880 -0.21381 -0.06215 0.29186 -0.03337 18 1PX -0.01939 0.05470 -0.12047 0.20755 0.06665 19 1PY 0.22743 -0.37542 0.03960 0.00143 0.22502 20 1PZ -0.04747 0.07704 0.06560 -0.13879 -0.10912 21 6 C 1S 0.14932 -0.16116 0.02925 -0.25580 -0.09353 22 1PX 0.03049 -0.00434 -0.09702 0.03484 -0.36172 23 1PY -0.03472 0.02035 0.12849 -0.25004 -0.06238 24 1PZ -0.01314 -0.00371 0.02919 0.04816 0.25714 25 7 H 1S 0.21821 -0.01572 -0.29624 -0.16512 -0.16784 26 8 H 1S 0.00408 -0.08852 -0.26979 0.39073 -0.23458 27 9 H 1S -0.07900 0.32910 -0.17803 0.09405 0.18264 28 10 C 1S -0.13418 -0.10094 -0.03337 -0.03433 0.22572 29 1PX 0.08100 -0.06168 -0.03076 -0.06840 -0.08655 30 1PY -0.11113 0.06541 0.39462 0.21542 -0.11319 31 1PZ -0.08033 0.01902 0.01479 0.03272 0.11232 32 11 C 1S -0.32068 -0.27179 -0.17402 -0.16217 -0.02769 33 1PX 0.09128 -0.10666 0.24383 -0.00834 0.00082 34 1PY -0.39187 -0.12488 -0.00512 0.08564 -0.04318 35 1PZ 0.13542 0.15506 -0.23620 -0.04559 0.02114 36 12 H 1S -0.30665 0.45598 0.04385 -0.27129 -0.19296 37 13 H 1S -0.13342 0.11495 0.05519 0.20228 0.44778 38 14 H 1S 0.58433 0.34951 -0.01319 0.03708 0.06196 39 15 O 1S -0.00285 -0.00206 0.00013 -0.00017 -0.00045 40 1PX -0.00071 0.00178 0.00199 0.00439 0.00380 41 1PY 0.00226 0.00027 -0.00225 -0.00105 -0.00072 42 1PZ -0.00569 -0.00241 -0.00308 -0.00013 0.00283 43 16 S 1S -0.00184 -0.00054 -0.00260 -0.00039 0.00116 44 1PX 0.00172 0.00017 -0.00497 -0.00233 -0.00453 45 1PY -0.00150 0.00047 -0.00458 -0.00034 0.00472 46 1PZ -0.00024 0.00070 -0.00141 -0.00082 -0.00146 47 1D 0 0.00108 0.00296 0.00116 0.00331 0.00222 48 1D+1 -0.00426 -0.00226 0.00546 0.00178 0.00332 49 1D-1 -0.00073 0.00052 0.00160 0.00138 -0.00156 50 1D+2 0.00746 0.00177 0.00587 0.00171 0.00014 51 1D-2 0.00052 0.00314 0.00947 0.00642 -0.00380 52 17 O 1S -0.00001 0.00017 -0.00030 -0.00001 0.00129 53 1PX -0.00205 -0.00033 0.00320 0.00187 0.00165 54 1PY -0.00001 0.00021 0.00093 0.00008 0.00030 55 1PZ 0.00014 0.00030 0.00092 0.00085 0.00394 56 18 H 1S 0.03954 0.10705 0.38006 0.18510 -0.30060 57 19 H 1S 0.16275 0.02001 0.43394 0.13916 0.02271 51 52 53 54 55 V V V V V Eigenvalues -- 0.22676 0.23313 0.28457 0.29400 0.30005 1 1 C 1S 0.04157 0.09339 0.00026 -0.00010 -0.00050 2 1PX -0.07993 -0.14222 -0.00021 0.00031 0.00029 3 1PY -0.23702 0.05179 -0.00012 -0.00019 0.00050 4 1PZ 0.11533 0.07869 0.00009 -0.00025 -0.00010 5 2 C 1S -0.35451 -0.12962 -0.00018 0.00137 -0.00020 6 1PX -0.01052 -0.08130 -0.00016 0.00038 0.00115 7 1PY 0.35769 -0.09004 0.00009 0.00134 -0.00084 8 1PZ -0.08364 0.07784 0.00071 0.00179 -0.00136 9 3 C 1S -0.08246 -0.00732 -0.00134 0.00081 0.00464 10 1PX 0.00147 0.19978 0.00016 -0.00922 -0.00387 11 1PY -0.13870 0.05877 0.00030 0.00093 -0.00264 12 1PZ 0.03089 -0.15316 -0.00415 -0.00997 0.00264 13 4 C 1S 0.03133 -0.09643 0.00032 -0.00037 0.00280 14 1PX -0.04563 -0.10046 0.00182 -0.00140 0.00146 15 1PY -0.13445 0.08064 0.00183 -0.00043 0.00211 16 1PZ 0.07604 0.05048 0.00300 -0.00070 0.00022 17 5 C 1S 0.05888 0.08129 -0.00019 0.00030 -0.00093 18 1PX -0.07722 -0.05578 -0.00045 -0.00032 0.00102 19 1PY 0.18403 -0.10206 -0.00023 -0.00008 -0.00029 20 1PZ -0.00228 0.06684 -0.00038 0.00041 -0.00107 21 6 C 1S 0.29389 0.02703 0.00010 0.00009 -0.00035 22 1PX 0.10224 0.17366 -0.00004 -0.00007 -0.00011 23 1PY -0.03667 0.01327 0.00009 -0.00003 -0.00006 24 1PZ -0.05849 -0.11878 -0.00011 -0.00014 0.00051 25 7 H 1S -0.02272 -0.38524 -0.00162 0.00434 0.00679 26 8 H 1S -0.10489 0.05566 -0.00007 -0.00014 0.00029 27 9 H 1S 0.54489 0.00358 0.00009 -0.00057 -0.00023 28 10 C 1S -0.03410 0.49655 0.00251 -0.01531 -0.02164 29 1PX 0.01152 -0.06920 0.00425 0.02665 0.01338 30 1PY 0.09834 -0.07394 0.00279 -0.00331 -0.00390 31 1PZ -0.02211 0.15957 -0.00077 0.02031 0.03083 32 11 C 1S 0.04866 -0.16090 0.00776 -0.00196 0.00291 33 1PX 0.04143 0.07915 -0.01340 0.00480 -0.00951 34 1PY 0.06218 -0.05343 -0.00260 0.00313 0.00071 35 1PZ -0.06620 -0.05630 -0.01230 0.00351 -0.00694 36 12 H 1S -0.15915 0.04136 0.00035 0.00000 0.00032 37 13 H 1S -0.29210 -0.18609 -0.00008 -0.00006 0.00037 38 14 H 1S -0.10247 0.10518 -0.00095 -0.00006 -0.00051 39 15 O 1S 0.00081 -0.00128 0.06209 0.00323 0.05330 40 1PX -0.00051 0.00771 -0.08302 0.04254 0.00642 41 1PY -0.00024 -0.00324 -0.17074 -0.01520 -0.15378 42 1PZ -0.00020 0.00426 0.11894 0.03330 0.01166 43 16 S 1S -0.00098 0.00069 -0.11266 -0.00197 -0.07726 44 1PX -0.00001 -0.01394 0.00623 -0.04045 -0.02240 45 1PY -0.00076 0.00730 -0.00365 0.00546 -0.02700 46 1PZ -0.00008 -0.00516 0.00995 -0.01399 0.06724 47 1D 0 0.00040 0.00254 0.47502 0.72217 -0.23504 48 1D+1 0.00201 0.01267 -0.42604 0.50128 0.65154 49 1D-1 0.00155 -0.00171 -0.40654 -0.21814 -0.10897 50 1D+2 0.00052 0.00422 0.55129 -0.40282 0.51231 51 1D-2 0.00149 -0.00482 0.00979 -0.05333 -0.42965 52 17 O 1S -0.00032 0.00243 0.06194 0.00272 0.04893 53 1PX -0.00052 0.00564 -0.10587 0.07095 -0.04427 54 1PY 0.00031 0.00094 0.06567 -0.01462 0.11423 55 1PZ -0.00066 0.00869 0.19191 0.05079 0.06026 56 18 H 1S 0.09223 -0.44231 0.00070 0.00304 0.00267 57 19 H 1S 0.03139 0.20927 -0.00228 -0.00070 0.00206 56 57 V V Eigenvalues -- 0.30520 0.33597 1 1 C 1S -0.00029 -0.00014 2 1PX 0.00025 0.00016 3 1PY 0.00018 0.00002 4 1PZ -0.00003 -0.00015 5 2 C 1S -0.00013 0.00050 6 1PX 0.00075 0.00029 7 1PY -0.00034 0.00014 8 1PZ -0.00039 0.00043 9 3 C 1S 0.00220 0.00024 10 1PX -0.00090 -0.00078 11 1PY 0.00006 0.00125 12 1PZ 0.00104 -0.00049 13 4 C 1S -0.00064 0.00109 14 1PX 0.00328 0.00084 15 1PY 0.00131 0.00189 16 1PZ 0.00161 0.00237 17 5 C 1S -0.00058 0.00003 18 1PX -0.00008 -0.00006 19 1PY 0.00001 -0.00010 20 1PZ -0.00016 -0.00014 21 6 C 1S 0.00011 -0.00004 22 1PX -0.00028 -0.00005 23 1PY 0.00011 -0.00004 24 1PZ -0.00003 -0.00003 25 7 H 1S 0.00295 -0.00096 26 8 H 1S 0.00010 0.00000 27 9 H 1S -0.00014 -0.00050 28 10 C 1S -0.00464 0.00126 29 1PX 0.00422 -0.00029 30 1PY -0.01423 0.00005 31 1PZ 0.00884 -0.00032 32 11 C 1S 0.01057 0.00607 33 1PX -0.01764 -0.01731 34 1PY -0.00970 -0.00630 35 1PZ -0.01287 -0.01248 36 12 H 1S 0.00044 0.00010 37 13 H 1S 0.00005 0.00002 38 14 H 1S -0.00105 0.00147 39 15 O 1S 0.01359 0.08221 40 1PX -0.13164 -0.01007 41 1PY -0.02258 -0.19441 42 1PZ -0.05269 -0.04870 43 16 S 1S -0.02458 0.01349 44 1PX -0.00695 0.00009 45 1PY 0.00353 -0.20606 46 1PZ 0.01749 -0.06909 47 1D 0 0.12225 0.35717 48 1D+1 0.32338 -0.12118 49 1D-1 0.34363 0.72204 50 1D+2 0.34764 0.14970 51 1D-2 0.77287 -0.38910 52 17 O 1S 0.01751 -0.10320 53 1PX 0.11238 0.00860 54 1PY 0.01228 -0.22138 55 1PZ 0.09105 -0.08846 56 18 H 1S -0.00525 -0.00064 57 19 H 1S -0.00167 0.00664 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.04917 0.99536 3 1PY -0.04585 -0.04715 1.00996 4 1PZ -0.01860 -0.02843 0.00839 0.94450 5 2 C 1S 0.31386 -0.40919 -0.07364 0.29117 1.11259 6 1PX 0.40068 -0.13907 -0.01101 0.66942 -0.01901 7 1PY 0.09955 -0.01404 0.13533 0.21142 -0.05912 8 1PZ -0.28726 0.67172 0.21067 0.39117 0.02939 9 3 C 1S -0.00160 0.01290 -0.00770 -0.01149 0.27386 10 1PX 0.00000 0.02422 0.01151 0.02007 0.29697 11 1PY 0.00237 -0.01514 0.01181 0.01719 -0.34231 12 1PZ 0.00177 0.02271 0.00579 0.03949 -0.11711 13 4 C 1S -0.02497 0.00150 -0.01895 -0.00552 -0.01122 14 1PX -0.01410 -0.04070 -0.03361 -0.04601 -0.00027 15 1PY 0.01090 -0.02189 -0.00778 -0.01323 0.01466 16 1PZ 0.00734 -0.05333 -0.00938 -0.09696 -0.00786 17 5 C 1S 0.00211 0.00683 -0.00466 -0.00004 -0.02102 18 1PX 0.00081 0.01129 -0.01376 0.01160 0.00362 19 1PY 0.01085 0.01179 0.01922 -0.00494 0.01214 20 1PZ -0.00362 0.00820 0.01030 0.02530 -0.00651 21 6 C 1S 0.26729 0.07802 0.43896 -0.17106 0.00153 22 1PX -0.09421 0.14234 -0.09056 0.17224 0.00815 23 1PY -0.43264 -0.09050 -0.52981 0.30415 0.00301 24 1PZ 0.18227 0.17178 0.30743 0.16822 -0.00491 25 7 H 1S -0.00618 0.00083 -0.00318 -0.01711 0.04962 26 8 H 1S 0.57064 0.51608 -0.58339 -0.17870 -0.02028 27 9 H 1S -0.01514 0.00912 -0.00467 -0.00854 0.56855 28 10 C 1S 0.02298 -0.01428 0.00158 0.03880 -0.02065 29 1PX 0.02730 -0.08979 -0.03190 -0.06596 -0.02482 30 1PY 0.00059 -0.00818 -0.00129 -0.00480 0.02121 31 1PZ -0.01017 -0.07837 -0.03583 -0.14626 0.00480 32 11 C 1S 0.00401 0.00257 0.00221 0.00682 0.02064 33 1PX 0.00462 -0.01867 -0.00592 -0.02890 0.02386 34 1PY -0.00664 -0.01116 -0.00885 -0.01993 -0.02133 35 1PZ -0.00044 -0.01545 -0.00683 -0.02509 0.00389 36 12 H 1S 0.04822 0.01000 0.06792 -0.02656 0.00797 37 13 H 1S -0.01806 -0.00110 -0.01916 0.00554 0.03942 38 14 H 1S -0.00146 -0.00131 -0.00038 -0.00525 -0.00802 39 15 O 1S -0.00009 -0.00229 -0.00112 -0.00403 0.00124 40 1PX -0.00040 -0.03476 -0.01513 -0.05323 0.00193 41 1PY 0.00045 -0.01107 -0.00444 -0.01549 -0.00024 42 1PZ 0.00025 -0.01701 -0.00712 -0.02502 -0.00032 43 16 S 1S 0.00047 -0.02374 -0.01007 -0.03486 0.00148 44 1PX -0.00030 0.02632 0.01093 0.03995 0.00450 45 1PY -0.00002 0.00123 0.00071 0.00257 -0.00120 46 1PZ -0.00053 0.00302 0.00063 0.00187 0.00604 47 1D 0 -0.00034 0.00109 0.00029 0.00066 0.00195 48 1D+1 0.00014 0.00549 0.00249 0.00895 0.00018 49 1D-1 -0.00012 0.00172 0.00071 0.00229 0.00061 50 1D+2 0.00034 -0.01154 -0.00471 -0.01647 -0.00017 51 1D-2 -0.00021 -0.00291 -0.00138 -0.00480 0.00069 52 17 O 1S -0.00005 0.00248 0.00103 0.00354 0.00017 53 1PX 0.00048 -0.02004 -0.00823 -0.02960 -0.00248 54 1PY -0.00053 0.01249 0.00504 0.01720 0.00156 55 1PZ 0.00026 0.00169 0.00097 0.00349 -0.00272 56 18 H 1S 0.00476 -0.00734 0.00024 0.00048 -0.01861 57 19 H 1S -0.00223 0.00556 -0.00039 0.00942 0.00346 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.02673 1.06605 8 1PZ 0.02693 -0.02146 1.05182 9 3 C 1S -0.30196 0.36535 0.10985 1.09041 10 1PX -0.14709 0.38075 0.21291 0.01933 0.90026 11 1PY 0.38076 -0.30273 -0.07773 0.00627 -0.01199 12 1PZ 0.23159 -0.09362 0.22309 0.01003 -0.04202 13 4 C 1S 0.01236 -0.02571 -0.00302 0.28239 0.09989 14 1PX 0.00937 0.01438 0.00385 -0.07488 0.14955 15 1PY -0.01680 0.03036 0.01248 -0.43076 -0.09637 16 1PZ 0.01710 -0.01983 0.01434 0.19353 0.18707 17 5 C 1S -0.00112 -0.01416 0.00537 -0.00902 -0.00521 18 1PX -0.09568 -0.02489 -0.12039 0.01623 0.00162 19 1PY -0.03004 -0.01047 -0.05935 0.01088 -0.01027 20 1PZ -0.11481 -0.05762 -0.19208 -0.01253 -0.01138 21 6 C 1S -0.00534 -0.01156 0.00674 -0.02481 -0.01501 22 1PX 0.00263 -0.00898 -0.01597 0.00837 -0.03233 23 1PY 0.01681 0.01549 -0.02036 0.00871 -0.00221 24 1PZ -0.02546 -0.00281 -0.00857 -0.01632 -0.06240 25 7 H 1S -0.05378 0.04207 0.00459 -0.00541 0.02432 26 8 H 1S -0.01547 -0.00810 0.01021 0.05088 0.04607 27 9 H 1S -0.15572 -0.72471 0.29255 -0.01473 -0.01850 28 10 C 1S 0.01700 0.00058 -0.00793 0.31187 -0.44222 29 1PX 0.00706 -0.03171 -0.02749 0.44484 -0.23654 30 1PY -0.00283 0.00105 -0.00147 0.11076 -0.11810 31 1PZ -0.02837 0.00699 -0.02898 -0.22932 0.55319 32 11 C 1S -0.02216 0.02576 0.00318 -0.01057 -0.00787 33 1PX -0.00260 0.03995 0.04036 -0.00708 0.03247 34 1PY 0.03419 -0.01728 0.01377 0.01738 0.03773 35 1PZ 0.01846 0.01480 0.03563 -0.01636 0.02201 36 12 H 1S -0.00032 0.00250 -0.00104 0.04045 0.01135 37 13 H 1S 0.04440 0.01102 -0.03067 0.00656 0.00518 38 14 H 1S 0.00829 -0.01248 -0.00224 0.05132 0.01676 39 15 O 1S 0.00298 0.00372 0.00729 -0.00271 0.00564 40 1PX 0.00077 0.00514 0.00550 -0.01789 0.08628 41 1PY 0.00257 0.00037 0.00302 0.00630 0.01753 42 1PZ -0.00248 -0.00072 -0.00449 -0.00547 0.03937 43 16 S 1S 0.00296 0.00471 0.00833 -0.00047 0.04782 44 1PX 0.01492 0.01163 0.03040 0.02079 -0.09396 45 1PY -0.00638 -0.00576 -0.01352 0.00125 -0.00274 46 1PZ 0.01592 0.01639 0.03702 0.00103 -0.00796 47 1D 0 0.00341 0.00370 0.00856 -0.00275 -0.00061 48 1D+1 0.00256 0.00042 0.00331 0.00497 -0.02549 49 1D-1 -0.00099 -0.00017 -0.00088 0.00070 -0.00375 50 1D+2 0.00159 0.00055 0.00202 0.00259 0.01614 51 1D-2 0.00127 0.00124 0.00285 -0.00138 0.00703 52 17 O 1S 0.00031 0.00072 0.00109 -0.00056 -0.00425 53 1PX -0.00794 -0.00397 -0.01407 -0.01433 0.06221 54 1PY 0.00422 0.00400 0.00946 -0.00250 -0.02508 55 1PZ -0.00902 -0.00708 -0.01842 -0.00247 0.00635 56 18 H 1S 0.01214 -0.01788 -0.00424 -0.00419 0.01310 57 19 H 1S -0.00321 0.00465 0.00017 -0.01534 -0.01563 11 12 13 14 15 11 1PY 0.93294 12 1PZ -0.00699 0.88483 13 4 C 1S 0.44067 -0.15310 1.08720 14 1PX -0.07996 0.17168 0.01349 1.00769 15 1PY -0.51102 0.28221 -0.00781 0.02289 0.98693 16 1PZ 0.32968 0.20786 0.01073 0.05134 0.03017 17 5 C 1S -0.00984 -0.00032 0.27506 0.37032 0.05026 18 1PX 0.01963 -0.00790 -0.38427 -0.32483 -0.03547 19 1PY 0.01416 0.00121 -0.07088 -0.05201 0.09249 20 1PZ -0.01975 -0.01238 0.29025 0.44938 0.09279 21 6 C 1S 0.00190 0.01032 -0.00216 -0.00255 -0.00008 22 1PX -0.01490 -0.06263 0.01594 0.00254 0.00435 23 1PY -0.03094 -0.02707 -0.00785 -0.01744 0.00132 24 1PZ -0.02392 -0.08132 -0.00955 -0.02463 -0.01950 25 7 H 1S 0.01989 0.02989 -0.01461 -0.00936 0.01064 26 8 H 1S -0.05287 -0.01946 0.00595 0.00519 -0.00195 27 9 H 1S 0.00693 0.01220 0.04017 -0.01045 -0.05310 28 10 C 1S -0.10572 0.19352 -0.01392 0.00564 0.01653 29 1PX -0.07391 0.63017 -0.01554 -0.00670 0.02210 30 1PY 0.09405 0.10221 -0.02424 -0.00785 0.02547 31 1PZ 0.14879 0.40474 0.00943 -0.02087 -0.02838 32 11 C 1S -0.01493 -0.00962 0.31627 -0.33571 0.36210 33 1PX -0.00926 0.05053 0.33834 0.04212 0.49195 34 1PY 0.02066 0.02065 -0.37908 0.49964 -0.21658 35 1PZ -0.00599 0.04080 -0.05198 0.30968 0.07385 36 12 H 1S 0.05575 -0.01657 -0.01714 -0.02540 0.00450 37 13 H 1S -0.00137 -0.00468 0.05029 0.05788 0.00697 38 14 H 1S 0.06762 -0.01337 -0.01229 0.01621 -0.01123 39 15 O 1S -0.00047 0.00526 -0.00005 0.03326 0.02167 40 1PX 0.02252 0.12219 -0.00985 0.02893 0.01556 41 1PY 0.00694 0.03876 0.00625 0.01075 0.01017 42 1PZ 0.00961 0.06149 -0.00128 0.01315 0.00851 43 16 S 1S 0.01525 0.08589 -0.00136 0.00750 0.00315 44 1PX -0.01722 -0.12177 -0.00251 0.04262 0.01070 45 1PY 0.00494 0.00028 0.00261 -0.05107 -0.02408 46 1PZ -0.00017 -0.01196 -0.00089 0.06292 0.03544 47 1D 0 -0.00060 -0.00628 -0.00074 0.01553 0.00867 48 1D+1 -0.00517 -0.02725 -0.00068 0.00401 0.00185 49 1D-1 -0.00016 -0.00547 0.00028 0.00341 0.00332 50 1D+2 0.00609 0.03615 -0.00043 0.01246 0.00533 51 1D-2 0.00251 0.00878 -0.00342 0.01468 0.00363 52 17 O 1S -0.00028 -0.00749 0.00077 -0.00299 -0.00003 53 1PX 0.01313 0.08092 0.00052 -0.02323 -0.00748 54 1PY -0.00747 -0.04751 0.00110 0.01922 0.01401 55 1PZ 0.00254 0.00665 0.00204 -0.03883 -0.01770 56 18 H 1S -0.01384 0.01175 0.05008 -0.01478 -0.06259 57 19 H 1S -0.02229 -0.01341 -0.01337 0.01008 -0.02538 16 17 18 19 20 16 1PZ 1.06011 17 5 C 1S -0.27989 1.10926 18 1PX 0.46806 0.00788 0.96207 19 1PY 0.10582 0.06390 0.00945 1.04599 20 1PZ -0.00927 -0.02557 -0.00528 -0.03124 0.96195 21 6 C 1S 0.00479 0.31407 0.30610 -0.38870 -0.09085 22 1PX -0.03534 -0.32157 0.05928 0.44366 0.42358 23 1PY 0.00139 0.37797 0.44145 -0.26558 0.03288 24 1PZ -0.01976 0.10815 0.42590 0.03515 0.59940 25 7 H 1S -0.02899 0.00427 -0.00292 -0.00083 0.00793 26 8 H 1S -0.00378 0.03963 0.03312 -0.04244 -0.00966 27 9 H 1S 0.02596 0.00867 -0.00155 -0.00291 0.00281 28 10 C 1S -0.01035 0.01956 -0.02974 -0.00888 0.01222 29 1PX -0.03583 0.03129 -0.01957 0.00027 0.06102 30 1PY -0.01291 0.00940 -0.00991 -0.00095 0.00925 31 1PZ -0.03286 -0.00662 0.03784 0.01456 0.04037 32 11 C 1S 0.04646 -0.01867 0.00595 -0.01408 -0.00809 33 1PX 0.40423 -0.01913 0.02650 0.01320 0.01493 34 1PY 0.13074 -0.00311 -0.00081 0.00060 0.02760 35 1PZ 0.47637 0.01696 0.00758 0.00396 0.02979 36 12 H 1S 0.01569 0.56957 0.12647 0.73265 -0.29287 37 13 H 1S -0.04463 -0.01826 -0.00484 0.01441 -0.00290 38 14 H 1S -0.01382 -0.01834 0.01910 0.00649 -0.00769 39 15 O 1S 0.04977 0.00023 0.00290 0.00136 0.00617 40 1PX 0.04235 0.00715 0.01862 0.01061 0.04920 41 1PY 0.01884 0.00166 0.00555 0.00356 0.01349 42 1PZ 0.01834 0.00278 0.00885 0.00519 0.02142 43 16 S 1S 0.01103 0.00352 0.00848 0.00504 0.02339 44 1PX 0.06011 0.00064 -0.01315 -0.00559 -0.01701 45 1PY -0.06668 0.00110 -0.00205 -0.00045 -0.00095 46 1PZ 0.09292 -0.00135 0.00121 -0.00043 -0.00091 47 1D 0 0.02120 0.00000 0.00088 0.00040 0.00154 48 1D+1 0.00585 -0.00003 -0.00195 -0.00085 -0.00314 49 1D-1 0.00512 -0.00053 0.00012 -0.00015 -0.00103 50 1D+2 0.01715 0.00167 0.00544 0.00315 0.01304 51 1D-2 0.01750 0.00087 0.00139 0.00091 0.00491 52 17 O 1S -0.00232 -0.00048 -0.00068 -0.00053 -0.00253 53 1PX -0.03319 0.00037 0.00837 0.00386 0.01353 54 1PY 0.03090 -0.00241 -0.00189 -0.00184 -0.00934 55 1PZ -0.05308 -0.00036 -0.00312 -0.00147 -0.00664 56 18 H 1S 0.02698 -0.00568 0.00858 0.00327 -0.00521 57 19 H 1S -0.00173 0.05165 -0.06275 -0.00563 0.02936 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.05887 1.06236 23 1PY 0.00308 0.01545 0.98570 24 1PZ -0.03855 -0.01086 0.00633 1.05509 25 7 H 1S -0.00196 0.00737 0.00484 0.00835 0.82667 26 8 H 1S -0.02011 0.00525 0.02365 -0.01076 0.01036 27 9 H 1S 0.04769 -0.01568 -0.06611 0.02792 0.00397 28 10 C 1S 0.00412 -0.00127 0.00081 0.00105 0.55226 29 1PX 0.00660 0.00648 0.00075 0.01272 -0.42005 30 1PY 0.00289 0.00069 -0.00004 0.00399 0.57998 31 1PZ -0.00436 0.01491 0.00557 0.01700 0.36524 32 11 C 1S 0.02348 -0.01518 0.02793 0.01809 0.00277 33 1PX 0.02141 -0.08536 -0.00475 -0.09841 -0.01473 34 1PY -0.01729 -0.02700 -0.03836 -0.07270 -0.01759 35 1PZ -0.00604 -0.07203 -0.03705 -0.11631 -0.00336 36 12 H 1S -0.01807 0.01341 -0.01271 -0.00626 -0.00295 37 13 H 1S 0.57179 0.64680 0.09622 -0.45510 0.00075 38 14 H 1S 0.00411 -0.00372 0.00252 0.00327 -0.00054 39 15 O 1S 0.00024 -0.01156 -0.00434 -0.01727 -0.00150 40 1PX -0.00082 -0.01105 -0.00571 -0.01867 -0.02364 41 1PY 0.00016 -0.00423 -0.00193 -0.00682 -0.00632 42 1PZ -0.00014 -0.00275 -0.00167 -0.00513 -0.02035 43 16 S 1S -0.00031 -0.00372 -0.00202 -0.00670 -0.00989 44 1PX -0.00014 -0.02044 -0.00854 -0.03129 0.02304 45 1PY -0.00007 0.01652 0.00649 0.02492 0.01307 46 1PZ 0.00029 -0.02695 -0.00986 -0.03998 0.04236 47 1D 0 -0.00001 -0.00585 -0.00228 -0.00886 0.01325 48 1D+1 0.00013 -0.00193 -0.00081 -0.00272 0.00723 49 1D-1 0.00017 -0.00110 -0.00027 -0.00139 0.00990 50 1D+2 -0.00007 -0.00384 -0.00196 -0.00632 -0.01099 51 1D-2 -0.00021 -0.00448 -0.00219 -0.00726 -0.00105 52 17 O 1S 0.00006 0.00030 0.00037 0.00072 0.01078 53 1PX -0.00019 0.01116 0.00464 0.01667 -0.01888 54 1PY 0.00041 -0.00892 -0.00277 -0.01239 0.02370 55 1PZ -0.00004 0.01606 0.00657 0.02444 0.00458 56 18 H 1S -0.00127 0.00122 -0.00166 0.00007 0.01238 57 19 H 1S -0.00788 0.00967 -0.00845 -0.00327 0.04374 26 27 28 29 30 26 8 H 1S 0.85745 27 9 H 1S -0.01463 0.83822 28 10 C 1S -0.00756 -0.01037 1.12810 29 1PX -0.01169 -0.01187 -0.06622 1.09155 30 1PY -0.00004 -0.00639 -0.01406 -0.02404 1.17043 31 1PZ 0.00518 -0.00029 0.00523 0.04985 0.00384 32 11 C 1S 0.00551 -0.00669 -0.02318 0.01405 -0.01743 33 1PX 0.00639 -0.00791 0.03346 -0.11947 0.00633 34 1PY -0.00395 0.00630 0.02342 -0.06549 -0.00393 35 1PZ 0.00063 -0.00304 0.01484 -0.10370 -0.01563 36 12 H 1S -0.01421 0.01118 -0.00788 -0.01117 -0.00523 37 13 H 1S -0.01123 -0.01189 0.00515 0.00780 0.00104 38 14 H 1S -0.00076 0.00937 0.00817 -0.00533 0.00575 39 15 O 1S 0.00042 -0.00042 0.00553 -0.02033 -0.00704 40 1PX 0.00070 -0.00199 -0.02732 0.02067 -0.00234 41 1PY -0.00024 -0.00047 0.00672 -0.02514 0.00714 42 1PZ -0.00014 -0.00117 -0.03295 0.03611 -0.01368 43 16 S 1S 0.00024 -0.00078 0.00720 -0.04954 -0.00151 44 1PX 0.00076 0.00230 0.08622 -0.13804 0.01878 45 1PY -0.00052 0.00004 -0.02481 0.05858 0.02597 46 1PZ 0.00165 0.00005 0.08997 -0.18386 0.02040 47 1D 0 0.00043 0.00012 0.01897 -0.04271 0.00924 48 1D+1 -0.00018 0.00026 0.02114 -0.03081 0.00584 49 1D-1 0.00010 0.00013 -0.00265 0.00745 0.01322 50 1D+2 -0.00016 -0.00053 0.00147 -0.01089 0.00191 51 1D-2 0.00015 -0.00017 -0.00124 -0.00360 0.00195 52 17 O 1S 0.00012 0.00030 0.00455 -0.00623 0.00836 53 1PX -0.00017 -0.00007 -0.04214 0.06756 -0.01192 54 1PY 0.00063 0.00016 0.02123 -0.02700 0.00970 55 1PZ -0.00057 0.00064 -0.03164 0.06536 0.00866 56 18 H 1S -0.00416 0.01875 0.54998 -0.15238 -0.76331 57 19 H 1S 0.00040 -0.00252 0.00270 0.00413 0.01367 31 32 33 34 35 31 1PZ 1.13955 32 11 C 1S 0.01249 1.13724 33 1PX -0.15287 -0.02253 0.94305 34 1PY -0.10854 0.05716 -0.01818 1.02693 35 1PZ -0.18469 0.02815 -0.13030 -0.08676 0.99426 36 12 H 1S 0.00350 -0.01191 -0.00790 0.00937 -0.00448 37 13 H 1S -0.00092 -0.00661 -0.00682 0.00661 0.00303 38 14 H 1S 0.00087 0.55509 0.08534 0.68776 -0.42334 39 15 O 1S -0.02769 -0.01139 -0.02868 -0.02299 -0.03818 40 1PX 0.02778 0.03894 -0.17751 -0.11828 -0.16994 41 1PY -0.05281 0.02450 -0.10681 -0.04941 -0.09129 42 1PZ 0.02107 0.00834 -0.09370 -0.06168 -0.08995 43 16 S 1S -0.09192 0.01170 -0.07357 -0.04441 -0.07140 44 1PX -0.22361 -0.01065 0.06070 0.04109 0.06096 45 1PY 0.08462 0.02515 -0.02416 -0.00831 -0.00673 46 1PZ -0.21976 -0.02262 0.02361 0.00311 -0.01213 47 1D 0 -0.04027 -0.00349 -0.00220 -0.00271 -0.00447 48 1D+1 -0.05027 -0.00166 0.01007 0.00697 0.01091 49 1D-1 0.01582 -0.00497 0.00400 -0.00032 -0.00743 50 1D+2 -0.03633 0.00039 -0.03885 -0.02659 -0.03675 51 1D-2 -0.00391 -0.00200 -0.00600 -0.00383 -0.00663 52 17 O 1S 0.00178 0.00034 0.00595 0.00287 0.00386 53 1PX 0.09571 0.00482 -0.03751 -0.02489 -0.03678 54 1PY -0.00589 -0.01182 0.03247 0.01529 0.01789 55 1PZ 0.09642 0.00887 0.00539 0.00593 0.01608 56 18 H 1S 0.22531 0.00981 -0.01175 -0.00682 -0.00248 57 19 H 1S 0.00088 0.55877 -0.56211 -0.02352 0.57723 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S -0.01430 0.84640 38 14 H 1S 0.01966 -0.00377 0.85258 39 15 O 1S -0.00056 0.00004 0.00260 1.88458 40 1PX -0.00039 0.00169 0.00582 0.02676 1.62490 41 1PY -0.00031 0.00041 0.00636 0.23189 -0.03954 42 1PZ -0.00065 0.00058 0.00620 -0.02733 -0.05818 43 16 S 1S -0.00044 0.00096 0.00404 0.05176 0.00125 44 1PX 0.00037 0.00041 0.00706 0.09432 0.51491 45 1PY 0.00068 0.00010 0.01109 0.32838 -0.23710 46 1PZ -0.00110 -0.00030 0.00285 -0.05469 0.08895 47 1D 0 -0.00022 -0.00001 -0.00212 -0.05773 0.06236 48 1D+1 -0.00001 -0.00004 0.00049 0.00184 0.01611 49 1D-1 -0.00018 -0.00017 0.00260 0.01012 -0.03649 50 1D+2 -0.00023 0.00045 -0.00554 -0.10843 0.17069 51 1D-2 -0.00003 0.00026 0.00051 0.02686 0.23766 52 17 O 1S 0.00001 -0.00015 0.00157 0.04428 -0.05041 53 1PX -0.00014 0.00011 -0.00316 -0.06042 -0.21590 54 1PY -0.00018 -0.00068 0.00017 -0.02127 -0.05477 55 1PZ 0.00044 -0.00016 0.00098 0.09448 -0.13750 56 18 H 1S 0.00896 -0.00011 0.00391 0.00535 -0.00528 57 19 H 1S 0.00440 0.01092 -0.00751 -0.00465 -0.00145 41 42 43 44 45 41 1PY 1.42177 42 1PZ -0.02547 1.71420 43 16 S 1S -0.19467 -0.05900 1.87478 44 1PX -0.33461 0.07654 -0.17423 0.83042 45 1PY -0.58808 0.12012 -0.04287 0.00242 0.77144 46 1PZ 0.23603 0.47511 0.20072 -0.05602 -0.03133 47 1D 0 0.17561 -0.04808 0.06422 -0.04172 -0.03854 48 1D+1 -0.01288 0.02531 -0.01020 -0.04242 0.00054 49 1D-1 0.01683 0.33397 -0.08728 0.04795 -0.06829 50 1D+2 0.26606 -0.14798 0.14928 -0.06199 -0.04497 51 1D-2 -0.14683 0.01243 -0.01052 0.01128 0.04446 52 17 O 1S -0.02951 0.09246 0.06760 0.07442 -0.26673 53 1PX 0.14273 -0.08235 0.03184 0.55284 0.14459 54 1PY 0.16833 0.22623 0.19264 0.23762 -0.13954 55 1PZ -0.10616 -0.01906 0.06871 0.21461 -0.52484 56 18 H 1S -0.01566 0.00177 0.00026 0.00516 -0.01604 57 19 H 1S 0.02005 0.01920 0.00876 -0.01090 0.02904 46 47 48 49 50 46 1PZ 0.85478 47 1D 0 -0.00508 0.07087 48 1D+1 0.03346 -0.00069 0.01594 49 1D-1 -0.07517 -0.01265 0.00266 0.12721 50 1D+2 0.11825 0.09563 -0.00714 -0.08191 0.18490 51 1D-2 0.00008 -0.00809 0.02260 -0.00370 -0.01160 52 17 O 1S -0.23409 -0.01482 -0.01266 0.09041 -0.08106 53 1PX 0.17593 0.01622 -0.13605 -0.11441 0.15189 54 1PY -0.64950 0.12965 -0.04431 0.25621 -0.01888 55 1PZ 0.03005 -0.23902 -0.01979 0.10048 -0.32532 56 18 H 1S 0.01194 -0.00095 0.00014 -0.00662 -0.00793 57 19 H 1S -0.02567 -0.00407 -0.00027 -0.00514 -0.00270 51 52 53 54 55 51 1D-2 0.07814 52 17 O 1S -0.01678 1.87481 53 1PX -0.24011 0.03760 1.64451 54 1PY -0.07570 -0.20953 0.00405 1.47314 55 1PZ -0.06045 -0.15358 -0.01985 -0.12110 1.62943 56 18 H 1S -0.00133 -0.00052 -0.00118 0.00497 -0.00637 57 19 H 1S -0.00490 0.00090 0.00679 -0.01133 0.01287 56 57 56 18 H 1S 0.82641 57 19 H 1S 0.00081 0.84886 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99536 3 1PY 0.00000 0.00000 1.00996 4 1PZ 0.00000 0.00000 0.00000 0.94450 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01257 7 1PY 0.00000 1.06605 8 1PZ 0.00000 0.00000 1.05182 9 3 C 1S 0.00000 0.00000 0.00000 1.09041 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90026 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93294 12 1PZ 0.00000 0.88483 13 4 C 1S 0.00000 0.00000 1.08720 14 1PX 0.00000 0.00000 0.00000 1.00769 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98693 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06011 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96207 19 1PY 0.00000 0.00000 0.00000 1.04599 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96195 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10591 22 1PX 0.00000 1.06236 23 1PY 0.00000 0.00000 0.98570 24 1PZ 0.00000 0.00000 0.00000 1.05509 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82667 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85745 27 9 H 1S 0.00000 0.83822 28 10 C 1S 0.00000 0.00000 1.12810 29 1PX 0.00000 0.00000 0.00000 1.09155 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17043 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.13955 32 11 C 1S 0.00000 1.13724 33 1PX 0.00000 0.00000 0.94305 34 1PY 0.00000 0.00000 0.00000 1.02693 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99426 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.85258 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62490 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42177 42 1PZ 0.00000 1.71420 43 16 S 1S 0.00000 0.00000 1.87478 44 1PX 0.00000 0.00000 0.00000 0.83042 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77144 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.85478 47 1D 0 0.00000 0.07087 48 1D+1 0.00000 0.00000 0.01594 49 1D-1 0.00000 0.00000 0.00000 0.12721 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.18490 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.07814 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64451 54 1PY 0.00000 0.00000 0.00000 1.47314 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62943 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82641 57 19 H 1S 0.00000 0.84886 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00996 4 1PZ 0.94450 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06011 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06236 23 1PY 0.98570 24 1PZ 1.05509 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12810 29 1PX 1.09155 30 1PY 1.17043 31 1PZ 1.13955 32 11 C 1S 1.13724 33 1PX 0.94305 34 1PY 1.02693 35 1PZ 0.99426 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 O 1S 1.88458 40 1PX 1.62490 41 1PY 1.42177 42 1PZ 1.71420 43 16 S 1S 1.87478 44 1PX 0.83042 45 1PY 0.77144 46 1PZ 0.85478 47 1D 0 0.07087 48 1D+1 0.01594 49 1D-1 0.12721 50 1D+2 0.18490 51 1D-2 0.07814 52 17 O 1S 1.87481 53 1PX 1.64451 54 1PY 1.47314 55 1PZ 1.62943 56 18 H 1S 0.82641 57 19 H 1S 0.84886 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243021 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209059 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826675 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529631 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856484 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852582 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645437 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808475 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621886 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826410 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 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 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.848860 Mulliken charges: 1 1 C -0.058297 2 C -0.243021 3 C 0.191570 4 C -0.141923 5 C -0.079277 6 C -0.209059 7 H 0.173325 8 H 0.142546 9 H 0.161783 10 C -0.529631 11 C -0.101484 12 H 0.143516 13 H 0.153602 14 H 0.147418 15 O -0.645437 16 S 1.191525 17 O -0.621886 18 H 0.173590 19 H 0.151140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081237 3 C 0.191570 4 C -0.141923 5 C 0.064238 6 C -0.055457 10 C -0.182716 11 C 0.197074 15 O -0.645437 16 S 1.191525 17 O -0.621886 APT charges: 1 1 C 0.092196 2 C -0.377293 3 C 0.421811 4 C -0.389330 5 C 0.002295 6 C -0.388854 7 H 0.186403 8 H 0.172864 9 H 0.181019 10 C -0.820306 11 C 0.035440 12 H 0.161262 13 H 0.194629 14 H 0.187662 15 O -0.518914 16 S 1.084154 17 O -0.584862 18 H 0.226163 19 H 0.133651 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265060 2 C -0.196273 3 C 0.421811 4 C -0.389330 5 C 0.163557 6 C -0.194225 10 C -0.407740 11 C 0.356753 15 O -0.518914 16 S 1.084154 17 O -0.584862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4332 Y= 1.3978 Z= 2.4953 Tot= 2.8928 N-N= 3.410622045800D+02 E-N=-6.107045895990D+02 KE=-3.438852760326D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166875 -0.910242 2 O -1.097430 -1.073310 3 O -1.081545 -0.901498 4 O -1.015894 -1.014809 5 O -0.989763 -1.004421 6 O -0.902933 -0.910539 7 O -0.846319 -0.860950 8 O -0.773030 -0.778208 9 O -0.746398 -0.663235 10 O -0.713352 -0.678529 11 O -0.633002 -0.623529 12 O -0.610603 -0.581179 13 O -0.591270 -0.608798 14 O -0.564093 -0.457027 15 O -0.542232 -0.411861 16 O -0.534582 -0.438524 17 O -0.527142 -0.524046 18 O -0.517157 -0.439442 19 O -0.510290 -0.510888 20 O -0.496218 -0.483939 21 O -0.478661 -0.444144 22 O -0.454122 -0.442665 23 O -0.439606 -0.332756 24 O -0.433485 -0.429619 25 O -0.424432 -0.287713 26 O -0.399855 -0.381535 27 O -0.378275 -0.372101 28 O -0.341874 -0.293102 29 O -0.310619 -0.335653 30 V -0.035464 -0.293176 31 V -0.008140 -0.172463 32 V 0.022673 -0.138737 33 V 0.031841 -0.272286 34 V 0.045122 -0.197347 35 V 0.093212 -0.224253 36 V 0.104191 -0.046693 37 V 0.140927 -0.216700 38 V 0.143113 -0.210923 39 V 0.158661 -0.229719 40 V 0.169286 -0.198196 41 V 0.181691 -0.213875 42 V 0.187316 -0.207648 43 V 0.193707 -0.211953 44 V 0.206816 -0.223420 45 V 0.208172 -0.236791 46 V 0.212831 -0.253338 47 V 0.214351 -0.248315 48 V 0.214708 -0.242269 49 V 0.223196 -0.221078 50 V 0.224979 -0.220827 51 V 0.226760 -0.233532 52 V 0.233133 -0.242236 53 V 0.284568 -0.064572 54 V 0.294005 -0.120917 55 V 0.300045 -0.096021 56 V 0.305196 -0.103161 57 V 0.335973 -0.038827 Total kinetic energy from orbitals=-3.438852760326D+01 Exact polarizability: 132.265 -0.514 127.158 -18.902 -2.747 59.996 Approx polarizability: 99.478 -5.274 124.265 -19.025 1.584 50.912 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 --- -333.6500 -1.3524 -0.5595 -0.0191 0.5102 0.8886 Low frequencies --- 1.8077 63.4770 84.1251 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2467784 16.0791187 44.7121249 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 -- -333.6500 63.4770 84.1251 Red. masses -- 7.0654 7.4403 5.2917 Frc consts -- 0.4634 0.0177 0.0221 IR Inten -- 32.7199 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1475 176.7773 224.0306 Red. masses -- 6.5557 8.9263 4.8684 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6435 1.3597 19.2460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 16 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.6973 295.1930 304.7230 Red. masses -- 3.9088 14.1841 9.0941 Frc consts -- 0.1356 0.7282 0.4975 IR Inten -- 0.1963 60.1694 71.0997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 2 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 3 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 4 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 5 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 6 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 7 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 8 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 9 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 10 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 11 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 17 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 18 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 19 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7770 420.3188 434.7368 Red. masses -- 2.7519 2.6373 2.5785 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2825 2.7085 9.3408 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 16 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 19 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0554 490.1010 558.0288 Red. masses -- 2.8207 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1137 0.6701 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 19 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.9328 711.0989 747.8162 Red. masses -- 1.1931 2.2593 1.1284 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6290 0.2187 5.8704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6011 821.9259 853.9952 Red. masses -- 1.2638 5.8125 2.9231 Frc consts -- 0.4917 2.3135 1.2561 IR Inten -- 41.5013 3.1837 32.6637 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0745 898.2574 948.7369 Red. masses -- 2.8756 1.9754 1.5131 Frc consts -- 1.3544 0.9391 0.8024 IR Inten -- 59.4525 43.9353 4.0257 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 -0.04 0.02 -0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 -0.01 0.08 0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 0.02 -0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 0.02 0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 -0.03 -0.04 0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 -0.05 -0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.04 0.34 0.27 -0.13 8 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 0.03 0.02 0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 -0.10 0.04 -0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 0.04 -0.09 -0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 0.07 0.04 -0.09 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 -0.16 -0.09 -0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 0.04 0.12 0.15 14 1 0.08 0.15 0.16 0.01 0.14 0.15 -0.32 0.21 0.22 15 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 0.01 0.00 16 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 -0.28 0.07 0.16 19 1 -0.01 0.10 0.04 0.10 0.00 0.11 0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9917 962.0410 985.2734 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8416 0.8296 0.9641 IR Inten -- 3.9168 2.9354 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.21 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 19 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4659 1054.7956 1106.1987 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2617 6.1885 5.2004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 19 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2170 1185.7557 1194.5105 Red. masses -- 1.3588 13.4975 1.0618 Frc consts -- 1.0907 11.1813 0.8926 IR Inten -- 6.2894 185.3850 2.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 16 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7803 1307.3477 1322.7552 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4725 20.4048 25.6532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 19 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 37 38 39 A A A Frequencies -- 1359.2584 1382.5825 1446.7227 Red. masses -- 1.8926 1.9371 6.5335 Frc consts -- 2.0602 2.1817 8.0569 IR Inten -- 5.7065 10.9834 22.7738 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 19 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2250 1650.1130 1661.8439 Red. masses -- 8.4138 9.6651 9.8385 Frc consts -- 12.3006 15.5054 16.0087 IR Inten -- 116.1931 76.1810 9.7664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 19 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5501 2708.0745 2717.0964 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0523 4.7361 4.7625 IR Inten -- 37.1731 39.7837 50.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 19 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2745 2747.3622 2756.1457 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8608 53.2087 80.6252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7850 2765.5202 2775.9011 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2854 203.1408 125.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 19 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 ------------------- - 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 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.811432226.051242619.86770 X 0.99948 -0.01443 -0.02897 Y 0.01346 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): 1.65753 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82970 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.67 254.34 322.33 (Kelvin) 349.19 424.72 438.43 501.81 604.74 625.49 644.65 705.15 802.88 1011.36 1023.11 1075.94 1169.15 1182.57 1228.71 1286.37 1292.39 1365.02 1379.77 1384.16 1417.59 1492.68 1517.61 1591.57 1679.36 1706.04 1718.63 1831.24 1880.98 1903.15 1955.67 1989.23 2081.51 2266.39 2374.14 2391.02 2497.07 3896.31 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.273 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 27.778 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 0.721025D-44 -44.142050 -101.640826 Total V=0 0.373651D+17 16.572466 38.159514 Vib (Bot) 0.933697D-58 -58.029794 -133.618539 Vib (Bot) 1 0.325184D+01 0.512129 1.179220 Vib (Bot) 2 0.244646D+01 0.388538 0.894642 Vib (Bot) 3 0.177670D+01 0.249614 0.574758 Vib (Bot) 4 0.113743D+01 0.055926 0.128773 Vib (Bot) 5 0.881429D+00 -0.054813 -0.126211 Vib (Bot) 6 0.806926D+00 -0.093166 -0.214523 Vib (Bot) 7 0.645978D+00 -0.189782 -0.436990 Vib (Bot) 8 0.622428D+00 -0.205911 -0.474127 Vib (Bot) 9 0.529410D+00 -0.276208 -0.635993 Vib (Bot) 10 0.417651D+00 -0.379186 -0.873109 Vib (Bot) 11 0.399306D+00 -0.398694 -0.918027 Vib (Bot) 12 0.383340D+00 -0.416416 -0.958833 Vib (Bot) 13 0.338280D+00 -0.470724 -1.083881 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276347 Vib (V=0) 0.483863D+03 2.684722 6.181801 Vib (V=0) 1 0.379005D+01 0.578645 1.332379 Vib (V=0) 2 0.299703D+01 0.476691 1.097623 Vib (V=0) 3 0.234572D+01 0.370275 0.852590 Vib (V=0) 4 0.174248D+01 0.241167 0.555308 Vib (V=0) 5 0.151337D+01 0.179945 0.414338 Vib (V=0) 6 0.144928D+01 0.161152 0.371066 Vib (V=0) 7 0.131688D+01 0.119545 0.275263 Vib (V=0) 8 0.129838D+01 0.113403 0.261120 Vib (V=0) 9 0.122820D+01 0.089269 0.205549 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113004D+01 0.053094 0.122253 Vib (V=0) 13 0.110368D+01 0.042844 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000831 0.000001311 -0.000001344 2 6 -0.000001472 0.000000602 0.000000803 3 6 -0.000000967 0.000001136 -0.000000309 4 6 0.000007879 -0.000008781 -0.000003837 5 6 -0.000001798 0.000001221 0.000003073 6 6 0.000000856 -0.000002612 -0.000000352 7 1 0.000001680 -0.000000477 0.000001234 8 1 -0.000000103 0.000000009 -0.000000057 9 1 0.000000595 0.000000261 0.000000663 10 6 -0.000005557 0.000001865 -0.000006277 11 6 -0.000009696 0.000001501 -0.000003807 12 1 0.000000449 0.000000100 0.000000535 13 1 -0.000000165 -0.000000022 -0.000000056 14 1 0.000001171 0.000002353 0.000001721 15 8 -0.000001172 0.000007553 -0.000004475 16 16 0.000005251 -0.000009136 0.000004200 17 8 -0.000000499 0.000001186 0.000001118 18 1 0.000001090 0.000000970 0.000001300 19 1 0.000001627 0.000000962 0.000005868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009696 RMS 0.000003345 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 0.000014807 RMS 0.000003581 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 --- -0.03914 0.00558 0.00703 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 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14970 0.16478 Eigenvalues --- 0.19684 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31182 0.40347 0.41841 0.44152 0.46895 Eigenvalues --- 0.49349 0.60784 0.64173 0.67700 0.70873 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D30 D17 1 -0.70898 -0.30531 0.29618 0.25694 -0.23904 R19 R18 A29 R7 D18 1 -0.17494 0.14842 -0.13242 0.12588 0.11690 Angle between quadratic step and forces= 81.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006758 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 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75963 -0.00001 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00001 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97385 -0.00001 0.00000 0.00028 0.00028 3.97413 R17 2.04947 0.00000 0.00000 0.00001 0.00001 2.04948 R18 2.74355 0.00001 0.00000 0.00000 0.00000 2.74355 R19 4.08128 0.00000 0.00000 0.00025 0.00025 4.08153 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 0.00000 0.00000 -0.00001 -0.00001 2.12208 A10 2.06086 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11246 -0.00001 0.00000 -0.00002 -0.00002 2.11244 A12 2.10316 0.00001 0.00000 0.00002 0.00002 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A22 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A23 1.70433 -0.00001 0.00000 -0.00005 -0.00005 1.70428 A24 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A25 1.74812 0.00001 0.00000 0.00007 0.00007 1.74819 A26 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A27 2.11826 -0.00001 0.00000 -0.00009 -0.00009 2.11817 A28 1.98708 -0.00001 0.00000 -0.00010 -0.00010 1.98698 A29 2.27715 0.00000 0.00000 0.00000 0.00000 2.27715 D1 -0.01476 0.00000 0.00000 0.00004 0.00004 -0.01472 D2 3.12836 0.00000 0.00000 0.00004 0.00004 3.12840 D3 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D4 -0.00782 0.00000 0.00000 0.00003 0.00003 -0.00780 D5 0.00156 0.00000 0.00000 -0.00001 -0.00001 0.00155 D6 -3.13264 0.00000 0.00000 -0.00003 -0.00003 -3.13267 D7 3.13794 0.00000 0.00000 0.00001 0.00001 3.13795 D8 0.00374 0.00000 0.00000 -0.00001 -0.00001 0.00373 D9 0.00307 0.00000 0.00000 -0.00001 -0.00001 0.00306 D10 3.02145 0.00000 0.00000 0.00000 0.00000 3.02145 D11 -3.13998 0.00000 0.00000 -0.00002 -0.00002 -3.14000 D12 -0.12160 0.00000 0.00000 -0.00001 -0.00001 -0.12161 D13 0.02045 0.00000 0.00000 -0.00003 -0.00003 0.02041 D14 3.03843 0.00000 0.00000 0.00001 0.00001 3.03844 D15 -2.99644 0.00000 0.00000 -0.00005 -0.00005 -2.99649 D16 0.02154 0.00000 0.00000 -0.00001 -0.00001 0.02154 D17 2.79861 0.00000 0.00000 0.00001 0.00001 2.79862 D18 0.04710 0.00000 0.00000 0.00006 0.00006 0.04716 D19 -0.47122 0.00000 0.00000 0.00002 0.00002 -0.47120 D20 3.06045 0.00000 0.00000 0.00007 0.00007 3.06052 D21 -0.03419 0.00000 0.00000 0.00006 0.00006 -0.03413 D22 3.11812 0.00000 0.00000 0.00006 0.00006 3.11818 D23 -3.05286 0.00000 0.00000 0.00002 0.00002 -3.05284 D24 0.09945 0.00000 0.00000 0.00002 0.00002 0.09946 D25 -2.90579 0.00000 0.00000 -0.00009 -0.00009 -2.90588 D26 -1.03558 0.00001 0.00000 -0.00004 -0.00004 -1.03562 D27 0.37597 0.00000 0.00000 -0.00006 -0.00006 0.37590 D28 0.10921 0.00000 0.00000 -0.00005 -0.00005 0.10917 D29 1.97942 0.00001 0.00000 0.00001 0.00001 1.97943 D30 -2.89222 0.00000 0.00000 -0.00002 -0.00002 -2.89224 D31 0.02340 0.00000 0.00000 -0.00004 -0.00004 0.02336 D32 -3.12589 0.00000 0.00000 -0.00003 -0.00003 -3.12592 D33 -3.12938 0.00000 0.00000 -0.00004 -0.00004 -3.12942 D34 0.00452 0.00000 0.00000 -0.00002 -0.00002 0.00449 D35 0.69721 0.00000 0.00000 0.00007 0.00007 0.69728 D36 2.87500 0.00000 0.00000 0.00009 0.00009 2.87509 D37 -1.78148 0.00000 0.00000 -0.00007 -0.00007 -1.78155 D38 -2.34451 0.00000 0.00000 0.00000 0.00000 -2.34451 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.243260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1029 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,19) 2.1597 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5222 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0387 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5739 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4492 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5864 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0787 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0349 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5021 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6832 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.964 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8866 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7959 -DE/DX = 0.0 ! ! A20 A(3,10,18) 121.3445 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4723 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2066 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6507 -DE/DX = 0.0 ! ! A24 A(4,11,19) 123.998 -DE/DX = 0.0 ! ! A25 A(14,11,15) 100.1599 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3653 -DE/DX = 0.0 ! ! A27 A(11,15,16) 121.3673 -DE/DX = 0.0 ! ! A28 A(16,15,19) 113.851 -DE/DX = 0.0 ! ! A29 A(15,16,17) 130.4713 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8456 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2417 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4645 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4482 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0892 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4871 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7907 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2144 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1762 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1164 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9075 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1716 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0894 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6834 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2344 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3488 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) 2.6986 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -26.999 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 175.3509 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.9592 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6549 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9162 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.6979 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4894 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -59.3343 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 21.5412 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2574 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 113.4124 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -165.712 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3406 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1004 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3003 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2587 -DE/DX = 0.0 ! ! D35 D(4,11,15,16) 39.9473 -DE/DX = 0.0 ! ! D36 D(14,11,15,16) 164.7254 -DE/DX = 0.0 ! ! D37 D(11,15,16,17) -102.0711 -DE/DX = 0.0 ! ! D38 D(19,15,16,17) -134.3306 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.5490219665,-1.0964053139,-0.2869475673|C,1 .4809131847,-1.3843862545,0.49381489|C,0.5130021833,-0.3591613998,0.87 50988565|C,0.7340343266,0.9967291862,0.3798501892|C,1.8881282657,1.233 8235787,-0.4818078714|C,2.7603132382,0.2456050718,-0.7898541429|H,-1.2 183197015,0.0145451902,2.1158128242|H,3.2753339319,-1.8607617924,-0.56 36706377|H,1.3067382527,-2.3932178957,0.8668441732|C,-0.635091865,-0.7 013126989,1.5484967791|C,-0.1887562685,1.9846282433,0.5923350274|H,2.0 231578141,2.2477424108,-0.8594937408|H,3.6293558688,0.4219424125,-1.41 99471945|H,-0.1562677229,2.9287640448,0.062196836|O,-1.8104583088,1.06 73326273,-0.3827134458|S,-2.0595127021,-0.3575091389,-0.2578566456|O,- 1.7875178279,-1.4271710608,-1.1606061365|H,-0.828530644,-1.7234005376, 1.8487741877|H,-0.9348889919,1.9585043271,1.3789846192||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0054083|RMSD=6.195e-010|RMSF=3.345e-006|Zer oPoint=0.1319975|Thermal=0.1421916|Dipole=0.1664917,0.5287016,0.994005 |DipoleDeriv=-0.0624189,0.1893244,0.000664,0.137784,0.3109845,-0.10738 68,-0.0288203,-0.2320615,0.028023,-0.4997966,-0.2724031,0.1067673,0.13 8991,-0.2408652,-0.0289243,0.168747,0.2484519,-0.3912164,0.777338,0.37 82282,-0.0835088,-0.2473803,0.2792273,0.1646488,-0.1954519,-0.1859029, 0.2088688,-0.3226761,0.3442156,-0.0537475,0.1948254,-0.6646023,-0.0343 407,-0.0035854,-0.0989989,-0.1807131,0.1653831,-0.2954573,-0.0546246,- 0.0306501,-0.1192944,0.0567321,-0.1263013,0.1883836,-0.0392043,-0.3919 447,0.1750773,0.0158902,0.0735711,-0.5135513,-0.008983,0.0637691,-0.00 80682,-0.2610662,0.2420321,0.057784,-0.0598113,-0.0649938,0.0523586,0. 1011314,0.0328543,0.0441632,0.2648184,0.2289074,-0.0646996,-0.0215754, -0.1590734,0.1552466,0.0678234,-0.02309,0.0333605,0.1344373,0.0933524, 0.0147407,0.0299332,0.0083959,0.2804474,-0.0734879,0.0298367,-0.056600 4,0.1692581,-1.1590089,-0.4108154,-0.1042134,-0.0244173,-0.4751033,0.0 241018,-0.1874653,-0.0469881,-0.826805,0.2642237,-0.4066246,0.1008008, -0.0328945,-0.0677559,0.0857909,0.2235264,-0.0882906,-0.090149,0.09321 98,0.0520429,0.0175142,0.0589877,0.2524172,-0.045822,0.0094271,-0.0669 075,0.1381492,0.2882705,-0.0053936,-0.0539127,0.0634764,0.087278,-0.01 08789,-0.1030795,0.0205668,0.2083387,0.0989041,-0.0040728,0.0137558,-0 .0181138,0.3199167,-0.0170681,0.0082589,-0.118905,0.1441662,-0.4437258 ,0.2387982,0.0567843,0.3215474,-0.4895334,0.0200781,-0.259067,0.195065 ,-0.6234839,0.4655956,-0.1671657,-0.0155609,0.0467605,1.2211081,0.1538 707,0.8073226,0.5302166,1.5657575,-0.1501345,0.2000071,0.1588953,-0.52 89869,-0.7785201,-0.2476321,-0.3836252,-0.5026371,-0.8259321,0.1773233 ,0.0518761,-0.0090784,0.0830959,0.2845373,-0.1300501,0.0191198,-0.0256 459,0.216629,0.1351796,-0.0754366,-0.044974,-0.0209715,0.1056397,0.030 4071,-0.0523862,0.1707889,0.1601352|Polar=131.7289205,0.1416753,127.26 29986,-19.8525555,-1.5679864,60.4283099|HyperPolar=54.5323535,170.4528 231,6.1171094,118.7254336,-295.9373109,-76.0631378,81.1467954,-204.015 1305,-27.6600622,-109.4968256|PG=C01 [X(C8H8O2S1)]|NImag=1||0.58421895 ,0.00280351,0.54466700,-0.29376327,-0.11036239,0.36376202,-0.34123542, -0.04537241,0.19715626,0.59995388,-0.09153904,-0.09635360,0.07017654,0 .00081526,0.51941307,0.20941827,0.03843139,-0.20741577,-0.30231207,-0. 09931561,0.35976243,-0.05403909,-0.00341651,0.04049390,-0.12733953,0.0 9404445,0.01137155,0.62327414,0.02110719,0.01709949,-0.01802280,0.0873 7070,-0.17521144,-0.03203494,-0.01079340,0.59136600,0.03211609,-0.0017 0933,-0.01579930,0.01897555,-0.03827256,-0.07056647,-0.25847338,-0.090 90225,0.33211389,-0.01453330,-0.01516798,0.01104512,0.01882426,0.01199 239,-0.01076390,-0.08587564,-0.04331303,0.02486070,0.57941096,0.006784 70,0.00315494,-0.00587689,0.00842296,-0.03795876,0.00782628,0.00245658 ,-0.21796210,0.03829400,-0.14335157,0.65519751,0.00530937,0.00741848,- 0.00905513,-0.01055938,0.00286377,0.01229111,0.01340850,0.06351092,-0. 09370512,-0.21773329,-0.07162672,0.30645057,0.02068624,0.04246449,-0.0 2126786,-0.02236657,0.00580211,0.01365095,0.00733024,-0.02887013,0.006 55483,-0.17332726,-0.04420333,0.08941831,0.54390343,0.01103378,-0.0668 9858,0.01229425,0.00879356,-0.00877340,-0.00372403,-0.02823290,-0.0111 8080,0.02361525,-0.04760355,-0.06200546,0.03282621,-0.18624000,0.65441 235,-0.01294098,-0.00801167,0.01654790,0.01196943,-0.00167793,-0.00823 090,0.00648078,0.02124526,-0.00605623,0.08541264,0.03441620,-0.1356181 3,-0.21910230,-0.02160937,0.29338518,-0.07423999,-0.05269297,0.0191782 0,-0.00065998,-0.02971879,0.01242863,-0.01008624,0.00422353,0.00290766 ,-0.04583263,0.02185932,0.02834849,-0.25245106,0.22767233,0.06569790,0 .52766151,-0.00203110,-0.23926747,0.04789484,-0.05764964,-0.01137009,0 .04367292,0.02169884,-0.01246837,-0.01054764,0.04265325,-0.00640376,-0 .02425985,0.18350721,-0.30390844,-0.05451041,-0.16793101,0.67274938,0. 00515259,0.08088901,-0.09272012,0.02099599,0.02446317,-0.01357740,-0.0 0241038,-0.00016589,-0.00249297,0.02377294,-0.01071710,-0.00606204,0.0 7773182,-0.08411630,-0.08828939,-0.21553198,-0.03460916,0.28790949,-0. 00116096,-0.00092127,0.00096856,0.00146481,-0.00110428,0.00294646,-0.0 3004889,0.01198771,0.02475294,-0.00340591,0.00310263,-0.00062474,0.001 02527,-0.00016920,-0.00081648,-0.00026071,0.00137507,-0.00011276,0.107 38216,0.00018232,0.00098897,-0.00045270,-0.00164362,0.00016191,0.00066 735,0.00396665,0.00666707,-0.00189059,0.00096324,-0.00165507,0.0000307 6,-0.00081133,0.00007948,0.00035591,0.00038917,-0.00073328,-0.00004113 ,-0.07866490,0.13233404,-0.00074656,-0.00120996,0.00095467,0.00450359, 0.00040512,0.00253967,0.01345705,-0.01201875,-0.00567897,-0.00243254,0 .00375748,-0.00188462,0.00113879,-0.00043536,-0.00063381,-0.00033344,0 .00141833,-0.00002101,-0.07450866,0.07687180,0.10137642,-0.11867771,0. 08518569,0.02728744,-0.02775888,0.01556317,0.01819330,0.00020558,0.001 15120,0.00505299,0.00014132,-0.00059046,-0.00009585,0.00044885,-0.0003 6325,0.00121236,0.00384873,0.00515842,0.00077440,-0.00030145,0.0000867 0,-0.00023945,0.14278027,0.08533969,-0.12519747,-0.03458736,0.00372954 ,0.00474152,-0.00188130,0.00109458,-0.00057979,0.00165773,-0.00022155, 0.00047925,0.00005314,-0.00052143,-0.00231165,0.00154375,0.01679654,-0 .03500199,0.00018778,0.00000744,-0.00010401,-0.00010409,-0.10511052,0. 15789356,0.02707737,-0.03438947,-0.05198583,0.02152126,-0.00992973,-0. 00526943,0.00527495,0.00184256,0.00459225,-0.00014068,-0.00007418,-0.0 0001613,0.00117266,0.00151349,0.00084774,-0.00230590,0.00784358,0.0066 4124,-0.00016055,0.00002203,-0.00039693,-0.05091254,0.03349342,0.04810 943,-0.00932915,-0.02382768,0.01632925,-0.04066636,-0.02758725,0.00674 503,0.00228053,0.02054072,-0.00217087,-0.00090249,0.00117437,0.0015964 1,-0.00001273,0.00014079,-0.00001547,0.00040483,0.00058681,0.00479578, 0.00010020,-0.00001484,-0.00000423,-0.00108050,-0.00076778,-0.00063008 ,0.05198326,-0.01295057,-0.01304438,0.01361095,-0.02772505,-0.19314162 ,0.05737771,0.01034732,-0.03271318,0.00343713,0.00116303,-0.00089012,- 0.00028169,0.00065205,0.00031572,-0.00043220,0.00015332,0.00115394,0.0 0155618,-0.00006647,-0.00005419,-0.00001728,-0.00063965,0.00078437,-0. 00041451,0.02864189,0.23927628,0.01352761,0.02055732,-0.00820970,0.006 36719,0.05740404,-0.06005418,0.00132135,-0.00310519,0.00691639,0.00124 960,-0.00064145,0.00112468,0.00003793,-0.00013050,-0.00000153,0.004853 25,0.00165956,0.00421616,0.00001930,0.00001591,0.00003704,-0.00063826, -0.00034634,-0.00181493,-0.02680899,-0.07486346,0.05917637,0.01094228, 0.01719751,-0.01106273,-0.05966795,0.02275611,0.03885537,-0.29550682,- 0.06208511,0.13908722,0.01308670,-0.06906994,0.01253033,-0.01163242,0. 00412300,0.00936260,0.00404345,-0.01713484,0.00258173,-0.07960911,0.06 756996,0.06524471,0.00007046,-0.00088924,-0.00023786,-0.00169508,0.000 06165,-0.00002954,0.46508970,0.00278580,-0.00186361,-0.00075611,0.0175 9932,0.00669561,-0.00855848,-0.08533767,-0.09274468,0.04778261,-0.0262 7830,-0.02205642,0.02194994,0.00081050,-0.00257098,0.00124165,-0.00073 128,0.00001243,0.00051969,0.06597834,-0.11750375,-0.06640032,0.0000451 9,0.00019392,-0.00040825,0.00062734,-0.00113014,-0.00043064,0.05352475 ,0.45822998,0.00126302,0.00023301,0.00051810,0.02367162,-0.00464576,-0 .00368482,0.19524467,0.05819050,-0.16962198,0.01905220,0.01082514,-0.0 0563400,-0.00081562,0.00166456,0.00239441,0.00066773,-0.00145562,0.000 27600,0.05265924,-0.06469181,-0.08360884,-0.00014750,-0.00004583,-0.00 057569,0.00002743,-0.00021157,-0.00088000,-0.29726794,-0.05197766,0.31 690173,0.00784684,0.01165422,-0.00808835,-0.00964546,0.00480500,0.0082 4345,0.03561897,0.04609455,-0.03186804,-0.21529022,0.15368675,0.044115 59,-0.05827484,0.02519154,0.03595307,0.00447715,-0.01927079,0.00331727 ,0.00336293,-0.00255576,0.00451323,-0.00034307,0.00017685,-0.00016089, -0.00004225,0.00010813,-0.00023498,-0.04501668,-0.00393366,-0.00984176 ,0.38863932,-0.00266225,-0.00372317,0.00258855,0.00269371,-0.00424315, -0.00083537,0.01183203,-0.05170449,0.01011809,0.20957977,-0.28370521,- 0.04341561,0.02106044,-0.00128371,-0.01489173,-0.00281348,0.00690049,0 .00044359,-0.00111964,-0.00083507,0.00056549,0.00004236,-0.00000424,-0 .00001933,0.00044989,-0.00038160,-0.00014115,0.00551844,-0.00622291,-0 .00023624,-0.22390396,0.56686291,0.00163020,0.00314661,-0.00191188,-0. 00159269,0.00299937,0.00347141,0.00325804,0.01438479,-0.00006068,0.060 70186,-0.06285035,-0.07282591,0.01957121,-0.01208641,-0.00397659,0.003 94377,-0.00246112,-0.00005493,0.00172851,0.00095112,0.00044777,-0.0001 6827,-0.00007155,-0.00025242,-0.00029503,0.00033957,-0.00016006,-0.011 35627,0.00292981,-0.00534405,-0.18370004,-0.03427902,0.29454731,0.0009 3127,0.00208188,0.00431688,0.00035721,-0.00017195,-0.00027733,-0.00160 628,0.00081281,0.00230268,-0.00870155,-0.02119095,0.01639459,-0.038891 52,-0.02284811,0.00419074,0.00160309,0.02164891,-0.00272304,-0.0000071 6,0.00004129,-0.00005324,-0.00005064,0.00022459,-0.00038834,-0.0002715 8,-0.00017123,-0.00038834,-0.00001323,-0.00063024,0.00003861,-0.001408 48,-0.00058864,0.00101031,0.04933658,0.00221521,-0.00171352,0.00132435 ,0.00071817,0.00017378,-0.00065614,-0.00060779,0.00120560,0.00067780,- 0.00960952,-0.00964105,0.01114664,-0.02233741,-0.19367422,0.05786169,0 .00940811,-0.03697632,0.00579146,-0.00007323,0.00007546,0.00000958,-0. 00008136,-0.00036968,0.00001312,-0.00010093,-0.00024431,-0.00010844,0. 00045016,-0.00017092,-0.00007025,-0.00071347,0.00047386,-0.00026985,0. 01995483,0.24074996,0.00401914,0.00105633,0.00507876,-0.00025474,-0.00 014203,0.00021650,0.00257648,0.00028040,0.00014107,0.01345153,0.018058 69,-0.00780129,0.00383604,0.05816727,-0.06118423,0.00074109,-0.0019604 3,0.00668094,-0.00002039,-0.00002527,-0.00000594,-0.00029855,-0.000191 33,-0.00028878,-0.00040102,-0.00005778,-0.00064285,-0.00042723,0.00038 364,-0.00023435,0.00089548,0.00053562,-0.00092539,-0.02361798,-0.07498 905,0.05988955,-0.00523027,-0.01035485,0.01057401,0.00080668,0.0001238 2,0.00060663,-0.00006776,0.00000837,0.00005354,0.00176978,0.00185199,0 .00354041,-0.02754433,0.00914733,0.01935716,-0.15459530,-0.02507993,0. 08299170,-0.00002503,-0.00001027,0.00004129,0.00050000,-0.00004236,-0. 00039775,-0.00010025,-0.00013420,-0.00009481,0.00012352,0.00012222,-0. 00026136,-0.00056274,0.00013631,-0.00010791,-0.00069144,0.00040428,-0. 00117614,0.18553236,-0.02147534,-0.01443472,0.02010116,0.00019534,-0.0 0287605,0.00105348,-0.00006786,-0.00001536,0.00005876,0.00239164,-0.00 130891,0.00102477,0.02034261,0.00081334,-0.01242419,-0.02494991,-0.039 19790,0.01620289,-0.00002043,0.00000498,0.00001357,-0.00053536,-0.0005 1829,0.00047340,-0.00041415,-0.00007561,0.00020385,0.00007830,0.000062 39,-0.00007647,0.00027249,0.00009222,-0.00038425,0.00048884,-0.0001410 6,-0.00091612,0.02364396,0.05759527,0.01364159,0.01255457,-0.00605844, 0.00056377,0.00117822,0.00107175,0.00023986,0.00026570,0.00001089,0.00 343868,0.00088598,0.00513979,0.01645739,-0.00497871,-0.00419659,0.0827 8932,0.01644658,-0.10096447,0.00005671,0.00002018,-0.00000945,-0.00026 299,0.00013475,0.00002013,-0.00002497,0.00002563,-0.00029885,-0.000534 95,-0.00021872,-0.00019448,0.00024310,0.00011534,0.00010629,-0.0012132 0,-0.00084168,-0.00123910,-0.11528062,-0.02531024,0.10680417,0.0002067 4,0.00035021,-0.00034324,-0.00047462,0.00057482,-0.00029679,0.00106935 ,0.00204952,0.00407499,0.00144853,0.02302850,-0.00700517,-0.00224266,0 .00082785,-0.00109769,0.00021025,-0.00057189,0.00000316,0.00010719,0.0 0018542,0.00011254,0.00002235,-0.00000188,0.00004024,0.00000861,0.0001 1351,0.00015485,-0.00046419,-0.00039528,-0.00032332,-0.03767773,-0.008 40342,0.00100761,-0.00061681,0.00014375,0.00048392,0.00008145,0.000034 33,0.00014894,0.03843397,-0.00023302,-0.00049048,0.00024808,0.00000556 ,-0.00035474,-0.00049025,0.00202340,-0.00144155,0.00269004,0.01107283, -0.03121122,0.01079131,0.00100520,-0.00100065,-0.00160059,-0.00063966, 0.00044826,0.00018109,-0.00017036,0.00023018,0.00009506,0.00006186,-0. 00004400,0.00003058,0.00010041,-0.00008604,0.00010380,0.00111144,0.000 25957,-0.00008293,-0.00624682,-0.17820723,0.07912117,0.00041553,0.0002 9447,-0.00017041,0.00019191,0.00011925,-0.00000833,-0.00440690,0.21652 800,0.00030009,0.00062253,-0.00047098,-0.00065115,0.00013005,-0.000126 95,0.00381826,0.00186739,0.00299069,0.00206866,-0.00061597,0.00476710, -0.00216890,-0.00089451,-0.00061556,0.00049541,-0.00086336,-0.00011108 ,0.00030664,-0.00018259,0.00019663,0.00001304,0.00003717,0.00003710,0. 00007275,0.00006156,0.00012615,-0.00171176,-0.00012274,-0.00057955,-0. 00195367,0.08286310,-0.08413948,0.00040332,-0.00016412,0.00015750,0.00 005301,0.00000082,0.00021880,-0.00997716,-0.09840868,0.08406850,-0.004 34024,-0.00714570,0.00480343,0.00682490,-0.00305349,-0.00484124,-0.022 52450,-0.01380799,0.01368900,-0.03576389,0.03332176,-0.00179494,0.0094 8431,-0.00278111,-0.00760009,-0.00337040,0.00965044,-0.00047134,-0.002 88047,0.00095217,-0.00275130,0.00008519,-0.00002304,0.00007261,0.00000 898,-0.00023204,0.00013129,0.03212279,0.00485085,0.00761797,0.03451644 ,-0.00250060,0.00963697,0.00001634,0.00024316,0.00018971,0.00043077,0. 00010857,-0.00010584,-0.00092607,-0.00149879,0.00144540,0.02609127,-0. 00518055,-0.00929510,0.00602554,0.00954956,-0.00394059,-0.00633844,-0. 02691978,-0.01968747,0.02074426,-0.02802784,0.03838820,0.00335374,0.01 176857,-0.00262509,-0.00838822,-0.00398311,0.01164524,-0.00076737,-0.0 0229670,-0.00015698,-0.00390320,-0.00020890,0.00028206,0.00012863,-0.0 0011119,-0.00013622,-0.00002327,0.04247469,-0.00265139,0.02142974,0.05 130734,-0.00285830,0.01569881,0.00002185,-0.00026615,0.00023070,0.0002 4197,0.00001534,-0.00008129,-0.00117746,-0.00297316,0.00094308,0.02964 194,0.40219356,-0.00184942,-0.00249336,0.00179517,0.00210135,-0.001041 53,-0.00135671,-0.00866161,-0.00691223,0.00499043,-0.01408113,0.015903 00,0.00188865,0.00463216,-0.00111357,-0.00305133,-0.00137791,0.0039790 4,-0.00002019,-0.00054432,-0.00015349,-0.00069703,0.00014340,-0.000203 98,-0.00005543,-0.00005120,-0.00016203,-0.00001460,0.00816424,0.007177 99,0.00033086,0.01364622,-0.00442884,-0.00289459,-0.00017876,0.0002834 4,-0.00019845,0.00016169,0.00007579,-0.00023461,0.00045828,0.00042037, 0.00083417,0.00194807,-0.03268591,0.03561123,-0.00161439,-0.00147171,0 .00135423,0.00281501,-0.00133471,-0.00120800,-0.02561642,-0.00744340,0 .00227417,-0.00478896,0.00654040,-0.00057001,0.00150554,-0.00010096,-0 .00127948,-0.00005167,0.00232728,-0.00025415,0.00015825,-0.00215498,-0 .00681254,0.00001894,-0.00011404,-0.00015345,-0.00042470,-0.00007801,- 0.00023926,-0.00173338,0.00220973,-0.00025900,0.00718283,-0.00616848,0 .00161658,-0.00002108,-0.00005619,-0.00019676,-0.00011705,-0.00001213, -0.00006547,-0.00049501,-0.00022886,-0.00104396,-0.03506826,-0.0619641 4,-0.00012812,0.08877340,0.00354497,0.00647080,-0.00418735,-0.00698601 ,0.00187985,0.00398837,0.01890093,0.01371062,-0.01161094,0.01610607,-0 .02259324,-0.00136250,-0.00787585,0.00148145,0.00553224,0.00336718,-0. 00798014,0.00009350,0.00068376,0.00136958,-0.00102721,0.00015571,-0.00 002559,-0.00001143,0.00066970,0.00066434,0.00019901,-0.02639381,-0.011 88821,-0.01217821,-0.03430618,-0.00669830,-0.01127554,-0.00004778,0.00 017901,-0.00030539,-0.00040407,-0.00007700,0.00026274,-0.00119227,0.00 000572,-0.00229619,-0.05236594,-0.38313023,0.04621831,0.00708963,0.696 64272,-0.00371392,-0.00613845,0.00434529,0.00846273,-0.00481966,-0.006 90393,-0.03844477,-0.01143182,0.01876058,-0.00989485,0.01822993,0.0000 0477,0.00412521,-0.00142562,-0.00308220,-0.00111760,0.00617877,-0.0016 6522,-0.00793187,-0.00316865,-0.01972273,-0.00028511,0.00072589,0.0003 5858,0.00027340,0.00062513,0.00033853,0.04101967,0.00064901,0.00854366 ,0.01884366,-0.00086440,0.00710657,0.00014809,-0.00041219,0.00043609,- 0.00026647,-0.00013801,0.00059400,0.00009556,-0.00115267,0.00111557,-0 .01548931,-0.01238997,-0.02252807,-0.03998326,0.21899033,0.20626270,-0 .00023956,-0.00074036,0.00054311,0.00029157,-0.00081289,-0.00165082,-0 .00342921,-0.00039296,0.00163876,-0.00120893,0.00089744,0.00001003,0.0 0031762,-0.00031071,-0.00017449,-0.00016646,0.00040433,-0.00034747,-0. 00076070,0.00023780,-0.00128650,0.00002334,0.00019004,0.00016758,0.000 39705,0.00025412,0.00033367,0.00814950,-0.00241095,0.00018876,0.001368 29,0.00072622,0.00020997,0.00004554,0.00000002,0.00008652,0.00000644,- 0.00001439,0.00015702,0.00007576,-0.00021231,0.00036999,0.00113362,-0. 01078766,0.00082747,-0.02933469,0.07598164,0.04873098,0.02346539,0.000 42198,0.00058067,-0.00042203,-0.00085560,0.00140746,0.00122427,0.00487 818,0.00098203,-0.00474329,0.00022894,-0.00230345,-0.00011950,0.000118 96,0.00033941,-0.00000082,-0.00058529,-0.00039435,0.00049454,-0.000033 09,0.00045417,0.00150429,0.00010898,-0.00033680,-0.00012548,-0.0004046 3,-0.00070074,-0.00012405,-0.00931693,0.00137804,-0.00592194,-0.002800 32,-0.00038408,-0.00092549,0.00005222,0.00012377,-0.00000856,0.0003139 7,0.00009012,-0.00029094,0.00011050,0.00037150,0.00004255,0.00957197,- 0.02061345,-0.01944778,0.06173574,-0.28943938,-0.20528124,-0.06300524, 0.30979944,0.00033760,0.00079694,-0.00045844,-0.00157818,0.00093971,0. 00131221,0.00462446,0.00023886,-0.00445327,-0.00029985,-0.00131058,0.0 0009151,0.00021487,0.00009241,-0.00006093,-0.00029827,-0.00036128,0.00 059297,-0.00001303,0.00029016,0.00092048,0.00017317,-0.00037780,-0.000 18074,0.00001220,-0.00029927,-0.00008246,-0.00913730,-0.00284797,-0.01 007793,-0.00044476,-0.00023905,-0.00037087,-0.00002428,0.00021551,-0.0 0017254,0.00023809,0.00008384,-0.00035573,0.00003047,0.00045663,-0.000 22559,0.00527299,0.00799322,-0.00243653,0.05049715,-0.23899619,-0.1859 3075,-0.04941168,0.23376346,0.20094938,-0.00006639,-0.00051183,0.00018 399,-0.00168248,-0.00080171,-0.00106137,-0.01168070,-0.02795193,0.0145 2208,-0.00119110,0.00176105,0.00410201,0.00026703,-0.00061521,-0.00011 215,-0.00021735,0.00035259,-0.00011944,0.00449999,0.01100175,0.0004697 0,0.00005851,0.00012078,0.00015242,-0.00066340,0.00048020,0.00050510,- 0.03923522,-0.02921425,0.00806326,0.00131890,0.00015283,0.00016783,-0. 00003933,-0.00003301,0.00018742,0.00000766,0.00000682,0.00002731,-0.00 013292,-0.00016980,-0.00008082,-0.00146444,-0.00075406,-0.00074381,-0. 00006904,0.00399697,-0.00342545,-0.00030271,-0.00035098,0.00014914,0.0 5050249,-0.00001893,-0.00068096,0.00022437,0.00028260,-0.00029652,-0.0 0058501,-0.01588412,-0.01312011,0.01133864,-0.00110071,0.00096161,0.00 067630,0.00032951,-0.00015765,-0.00016641,-0.00008468,0.00030846,-0.00 004941,0.00196550,-0.02181472,0.00009694,-0.00005982,0.00016758,0.0000 3267,0.00033584,0.00039329,-0.00019818,-0.03141180,-0.20599221,0.04898 552,0.00081378,-0.00001687,0.00031068,-0.00002782,-0.00005475,0.000030 35,-0.00004762,-0.00003106,0.00004336,-0.00003296,-0.00024607,0.000201 98,-0.00080693,-0.00026416,-0.00030269,0.00295826,0.00048226,0.0042497 9,0.00007639,-0.00155352,-0.00060550,0.04253096,0.24185711,-0.00006628 ,0.00003890,-0.00001516,-0.00053801,-0.00018904,-0.00255219,0.01075868 ,0.01644877,-0.00371826,0.00274101,0.00256503,0.00353172,0.00003273,-0 .00005377,-0.00021477,-0.00013957,0.00000480,-0.00010600,0.00175377,-0 .00827577,0.00616123,0.00015758,0.00001034,0.00021093,0.00056041,-0.00 019455,0.00020546,0.01053294,0.04877102,-0.04942132,0.00130709,-0.0000 3620,0.00027369,0.00011577,0.00007269,0.00012794,0.00005885,0.00001613 ,0.00001175,-0.00022931,-0.00017271,-0.00018399,-0.00159870,-0.0014361 7,-0.00069842,-0.00260670,0.00634269,-0.00570556,-0.00003397,-0.000053 90,0.00074494,-0.02286801,-0.06396614,0.05138653,-0.00012690,-0.000115 07,0.00029165,0.00016030,-0.00035310,-0.00004635,-0.00196041,-0.000692 17,-0.00034932,-0.02386214,0.01352196,0.01960991,0.00177500,0.00233492 ,0.00350070,-0.00031554,0.00030729,-0.00014618,0.00035911,0.00027983,- 0.00031348,0.00000872,0.00001119,0.00000847,0.00000441,0.00002227,-0.0 0006728,0.00095041,0.00037787,0.00042378,-0.11606585,-0.00403183,0.092 73741,0.00002876,0.00007527,-0.00007510,-0.00032492,-0.00007342,-0.000 27582,0.00136624,-0.00218146,0.00824153,-0.00437912,-0.00359874,-0.004 46783,-0.00111872,-0.00092399,-0.00115201,0.00016645,-0.00018662,-0.00 033963,0.00009036,0.00018291,0.00006190,0.14324319,-0.00012807,0.00000 222,0.00017797,0.00005459,0.00004738,0.00017955,0.00001614,-0.00220386 ,-0.00073882,0.01852293,0.00151474,-0.01458193,0.00299632,-0.00105137, 0.00151766,0.00026199,0.00048184,-0.00035704,-0.00046145,0.00049102,0. 00037829,0.00003003,-0.00004882,-0.00002054,-0.00003887,0.00001069,-0. 00003086,0.00143658,-0.00203674,0.00026617,-0.00037909,-0.03406073,0.0 0472232,-0.00006568,-0.00002341,0.00002322,-0.00011252,-0.00011661,-0. 00020264,-0.01123611,-0.00220143,0.01677812,-0.00412633,-0.00393011,-0 .00511193,-0.00173206,-0.00105239,-0.00242895,-0.00008083,0.00020117,0 .00016915,-0.00000077,0.00005846,0.00010818,-0.00495748,0.04391752,-0. 00071126,-0.00142870,0.00109889,0.00119657,-0.00052554,-0.00092460,-0. 00433864,-0.00368554,0.00163926,0.00755152,0.00295589,-0.00268865,0.00 477958,0.00039476,0.00203729,-0.00094654,0.00192952,-0.00023160,-0.000 45994,-0.00034364,0.00002474,0.00004122,-0.00003437,0.00001914,-0.0000 1112,-0.00009952,0.00001793,0.00438905,0.00031612,0.00089315,0.1052160 6,0.00215651,-0.13303623,-0.00005668,0.00011548,-0.00003559,-0.0000910 9,-0.00005896,-0.00042526,0.01266190,0.00794855,-0.00805896,-0.0101556 2,-0.01053171,-0.01126557,-0.00094532,0.00162507,-0.00232448,-0.000357 41,0.00043178,0.00018915,-0.00011911,-0.00031717,-0.00003901,-0.117643 26,-0.00084890,0.15310958||-0.00000083,-0.00000131,0.00000134,0.000001 47,-0.00000060,-0.00000080,0.00000097,-0.00000114,0.00000031,-0.000007 88,0.00000878,0.00000384,0.00000180,-0.00000122,-0.00000307,-0.0000008 6,0.00000261,0.00000035,-0.00000168,0.00000048,-0.00000123,0.00000010, 0.,0.00000006,-0.00000060,-0.00000026,-0.00000066,0.00000556,-0.000001 86,0.00000628,0.00000970,-0.00000150,0.00000381,-0.00000045,-0.0000001 0,-0.00000054,0.00000016,0.00000002,0.00000006,-0.00000117,-0.00000235 ,-0.00000172,0.00000117,-0.00000755,0.00000447,-0.00000525,0.00000914, -0.00000420,0.00000050,-0.00000119,-0.00000112,-0.00000109,-0.00000097 ,-0.00000130,-0.00000163,-0.00000096,-0.00000587|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:33:55 2018.