Entering Link 1 = C:\G09W\l1.exe PID= 6448. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_ PRODUCT_alt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1548 0.91331 0. C 0.41563 0.9936 -1.3933 C 1.5075 2.06542 -1.41317 C 1.02004 3.36619 -0.88726 C -0.38639 3.28486 -0.35283 C -0.56137 2.08395 0.51799 H 3.05606 0.85863 -2.23782 H -0.23222 -0.05035 0.48132 H 0.71935 0.02161 -1.83015 C 2.74011 1.82059 -1.85785 C 1.72368 4.50174 -0.88599 H -0.73657 4.22133 0.11703 H -1.02851 2.21001 1.48781 H 2.72986 4.57941 -1.27277 O -0.6157 1.45663 -2.29599 O -2.7667 2.66607 -1.4408 S -1.40203 2.90508 -1.88963 H 1.35181 5.43618 -0.49283 H 3.52754 2.56188 -1.87729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,9) 1.1081 estimate D2E/DX2 ! ! R6 R(2,15) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,11) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,12) 1.1047 estimate D2E/DX2 ! ! R13 R(5,17) 1.8808 estimate D2E/DX2 ! ! R14 R(6,13) 1.0838 estimate D2E/DX2 ! ! R15 R(7,10) 1.0815 estimate D2E/DX2 ! ! R16 R(10,19) 1.0816 estimate D2E/DX2 ! ! R17 R(11,14) 1.0808 estimate D2E/DX2 ! ! R18 R(11,18) 1.0798 estimate D2E/DX2 ! ! R19 R(15,17) 1.6975 estimate D2E/DX2 ! ! R20 R(16,17) 1.4563 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1201 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.1114 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.7418 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6193 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.9184 estimate D2E/DX2 ! ! A6 A(1,2,15) 108.9025 estimate D2E/DX2 ! ! A7 A(3,2,9) 114.4394 estimate D2E/DX2 ! ! A8 A(3,2,15) 106.0454 estimate D2E/DX2 ! ! A9 A(9,2,15) 103.306 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.0027 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.3769 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.6204 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.622 estimate D2E/DX2 ! ! A14 A(3,4,11) 124.882 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.4934 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0715 estimate D2E/DX2 ! ! A17 A(4,5,12) 113.6405 estimate D2E/DX2 ! ! A18 A(4,5,17) 103.0107 estimate D2E/DX2 ! ! A19 A(6,5,12) 113.3559 estimate D2E/DX2 ! ! A20 A(6,5,17) 104.5222 estimate D2E/DX2 ! ! A21 A(12,5,17) 110.3359 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1311 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.2358 estimate D2E/DX2 ! ! A24 A(5,6,13) 118.5977 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4153 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.5918 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.9928 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4442 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.6785 estimate D2E/DX2 ! ! A30 A(14,11,18) 112.8759 estimate D2E/DX2 ! ! A31 A(2,15,17) 116.9984 estimate D2E/DX2 ! ! A32 A(5,17,15) 96.7629 estimate D2E/DX2 ! ! A33 A(5,17,16) 106.6984 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.581 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.2725 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.091 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -62.7932 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -129.5005 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.136 estimate D2E/DX2 ! ! D6 D(8,1,2,15) 115.4338 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1913 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 177.6017 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -178.2827 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4897 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.36 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 126.6159 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 176.739 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2851 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 63.5509 estimate D2E/DX2 ! ! D16 D(15,2,3,10) -116.4732 estimate D2E/DX2 ! ! D17 D(1,2,15,17) 53.7783 estimate D2E/DX2 ! ! D18 D(3,2,15,17) -62.9424 estimate D2E/DX2 ! ! D19 D(9,2,15,17) 176.3675 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 4.9921 estimate D2E/DX2 ! ! D21 D(2,3,4,11) -174.439 estimate D2E/DX2 ! ! D22 D(10,3,4,5) -174.9828 estimate D2E/DX2 ! ! D23 D(10,3,4,11) 5.5861 estimate D2E/DX2 ! ! D24 D(2,3,10,7) 0.2934 estimate D2E/DX2 ! ! D25 D(2,3,10,19) -179.7607 estimate D2E/DX2 ! ! D26 D(4,3,10,7) -179.7341 estimate D2E/DX2 ! ! D27 D(4,3,10,19) 0.2118 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 46.0765 estimate D2E/DX2 ! ! D29 D(3,4,5,12) 175.3058 estimate D2E/DX2 ! ! D30 D(3,4,5,17) -65.3208 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -134.4768 estimate D2E/DX2 ! ! D32 D(11,4,5,12) -5.2475 estimate D2E/DX2 ! ! D33 D(11,4,5,17) 114.1259 estimate D2E/DX2 ! ! D34 D(3,4,11,14) -0.0915 estimate D2E/DX2 ! ! D35 D(3,4,11,18) -179.6221 estimate D2E/DX2 ! ! D36 D(5,4,11,14) -179.4689 estimate D2E/DX2 ! ! D37 D(5,4,11,18) 1.0005 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.6976 estimate D2E/DX2 ! ! D39 D(4,5,6,13) 131.3555 estimate D2E/DX2 ! ! D40 D(12,5,6,1) 179.9219 estimate D2E/DX2 ! ! D41 D(12,5,6,13) 1.975 estimate D2E/DX2 ! ! D42 D(17,5,6,1) 59.7305 estimate D2E/DX2 ! ! D43 D(17,5,6,13) -118.2164 estimate D2E/DX2 ! ! D44 D(4,5,17,15) 59.0394 estimate D2E/DX2 ! ! D45 D(4,5,17,16) 174.0177 estimate D2E/DX2 ! ! D46 D(6,5,17,15) -57.1307 estimate D2E/DX2 ! ! D47 D(6,5,17,16) 57.8476 estimate D2E/DX2 ! ! D48 D(12,5,17,15) -179.3222 estimate D2E/DX2 ! ! D49 D(12,5,17,16) -64.3439 estimate D2E/DX2 ! ! D50 D(2,15,17,5) 2.9684 estimate D2E/DX2 ! ! D51 D(2,15,17,16) -108.0132 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154799 0.913313 0.000000 2 6 0 0.415628 0.993598 -1.393298 3 6 0 1.507498 2.065422 -1.413171 4 6 0 1.020037 3.366192 -0.887260 5 6 0 -0.386386 3.284862 -0.352833 6 6 0 -0.561374 2.083950 0.517994 7 1 0 3.056055 0.858626 -2.237818 8 1 0 -0.232216 -0.050347 0.481319 9 1 0 0.719345 0.021613 -1.830154 10 6 0 2.740113 1.820587 -1.857846 11 6 0 1.723679 4.501743 -0.885994 12 1 0 -0.736574 4.221326 0.117026 13 1 0 -1.028509 2.210013 1.487808 14 1 0 2.729863 4.579407 -1.272770 15 8 0 -0.615698 1.456626 -2.295991 16 8 0 -2.766697 2.666072 -1.440804 17 16 0 -1.402026 2.905077 -1.889627 18 1 0 1.351805 5.436177 -0.492831 19 1 0 3.527539 2.561876 -1.877291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507684 0.000000 3 C 2.467314 1.530157 0.000000 4 C 2.860784 2.500117 1.485329 0.000000 5 C 2.408811 2.641152 2.489608 1.506736 0.000000 6 C 1.343135 2.407579 2.830190 2.473812 1.493703 7 H 3.914129 2.775479 2.129420 3.501037 4.614129 8 H 1.079955 2.241364 3.330492 3.887658 3.441395 9 H 2.215563 1.108080 2.229846 3.487933 3.748855 10 C 3.557422 2.510567 1.333049 2.507906 3.766187 11 C 4.146142 3.778285 2.502061 1.335885 2.493478 12 H 3.360819 3.745247 3.467749 2.196708 1.104701 13 H 2.158326 3.444702 3.855894 3.342789 2.226114 14 H 4.835438 4.269454 2.798930 2.131669 3.497590 15 O 2.403995 1.446680 2.378648 2.882116 2.677852 16 O 3.459782 3.595361 4.316282 3.890493 2.689324 17 S 3.015525 2.684019 3.065511 2.661533 1.880824 18 H 4.792602 4.628583 3.497607 2.133186 2.769307 19 H 4.449898 3.518201 2.131300 2.813299 4.262099 6 7 8 9 10 6 C 0.000000 7 H 4.709746 0.000000 8 H 2.159841 4.362644 0.000000 9 H 3.377466 2.515352 2.500711 0.000000 10 C 4.076002 1.081465 4.219814 2.705657 0.000000 11 C 3.610869 4.107914 5.139708 4.687397 3.027579 12 H 2.181707 5.589014 4.316744 4.852711 4.663799 13 H 1.083811 5.691239 2.599294 4.342000 5.054460 14 H 4.501820 3.857710 5.769347 5.012619 2.820196 15 O 2.883574 3.720586 3.182998 2.014598 3.403808 16 O 3.006527 6.148702 4.182951 4.392863 5.586924 17 S 2.679101 4.917691 3.965397 3.580240 4.281874 18 H 3.989918 5.186851 5.793102 5.613015 4.106477 19 H 4.762879 1.803701 5.150001 3.786966 1.081632 11 12 13 14 15 11 C 0.000000 12 H 2.671615 0.000000 13 H 4.296685 2.451459 0.000000 14 H 1.080756 3.751792 5.230696 0.000000 15 O 4.090662 3.671625 3.880095 4.689512 0.000000 16 O 4.882722 2.994503 3.435994 5.822479 2.611685 17 S 3.650569 2.490380 3.468385 4.500711 1.697485 18 H 1.079831 2.491810 4.471796 1.800390 4.791584 19 H 2.828368 4.991366 5.674969 2.252147 4.308515 16 17 18 19 16 O 0.000000 17 S 1.456328 0.000000 18 H 5.053137 3.992630 0.000000 19 H 6.310213 4.941513 3.861626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171694 -1.342719 1.361055 2 6 0 0.399839 -1.460627 -0.029111 3 6 0 1.522174 -0.432269 -0.184757 4 6 0 1.072825 0.939278 0.166169 5 6 0 -0.334986 0.968512 0.702329 6 6 0 -0.543952 -0.103498 1.721289 7 1 0 3.034679 -1.779969 -0.840851 8 1 0 -0.276555 -2.233018 1.963279 9 1 0 0.675071 -2.489464 -0.335025 10 6 0 2.746898 -0.768109 -0.590073 11 6 0 1.808948 2.044688 0.022015 12 1 0 -0.657672 1.967768 1.045440 13 1 0 -1.006576 0.160911 2.665065 14 1 0 2.816683 2.042503 -0.368495 15 8 0 -0.618325 -1.089447 -0.987470 16 8 0 -2.732924 0.282144 -0.303282 17 16 0 -1.362237 0.421507 -0.775181 18 1 0 1.464472 3.032586 0.289277 19 1 0 3.555376 -0.058549 -0.703274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586755 0.9800070 0.8654121 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.324454545070 -2.537370338729 2.572020352206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.755585422005 -2.760184463801 -0.055011770467 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 2.876491163049 -0.816869355206 -0.349139640914 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 2.027345276330 1.774977921962 0.314014691170 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 -0.633031073825 1.830221794299 1.327209886343 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 -1.027919598944 -0.195582909640 3.252764365652 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 5.734712837454 -3.363653208454 -1.588977330000 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 -0.522612305625 -4.219791595474 3.710059097172 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 1.275699587410 -4.704404974063 -0.633104629894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.190884563973 -1.451515969988 -1.115076789338 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 3.418415770001 3.863901026879 0.041601676663 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 -1.242819806609 3.718542213398 1.975594394306 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 -1.902152547836 0.304078403448 5.036242155368 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 5.322760347460 3.859770926019 -0.696353918109 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 -1.168464886098 -2.058755908533 -1.866047100308 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -5.164477565995 0.533174221676 -0.573119730983 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -2.574255596157 0.796533158941 -1.464880114415 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.767451503623 5.730757029926 0.546654504528 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 6.718687674262 -0.110642077666 -1.328994420304 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 351.1738647004 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) = -0.340757297888E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47804 -0.47419 -0.45594 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00301 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21373 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17453 -1.11417 -1.04111 -1.01075 -0.99246 1 1 C 1S 0.19162 -0.22655 0.03593 0.32417 -0.27283 2 1PX -0.00323 -0.02584 -0.00741 -0.05073 -0.03430 3 1PY 0.08035 -0.06056 -0.03610 0.13636 -0.00585 4 1PZ -0.06054 0.06893 -0.05414 0.05778 0.03310 5 2 C 1S 0.22293 -0.32550 0.17721 -0.07365 -0.27300 6 1PX -0.05900 0.01534 -0.15950 -0.05567 -0.11696 7 1PY 0.08898 -0.07974 -0.00086 -0.02022 0.02430 8 1PZ 0.00224 0.00286 -0.10442 0.16072 -0.10324 9 3 C 1S 0.15978 -0.29602 -0.21230 -0.32788 -0.26726 10 1PX -0.07394 0.06111 -0.08492 -0.13125 -0.07524 11 1PY 0.00953 0.00176 -0.11559 0.01489 0.17244 12 1PZ 0.01981 -0.01756 -0.01637 0.07224 0.01984 13 4 C 1S 0.18087 -0.25032 -0.39906 -0.10797 0.27551 14 1PX -0.06404 0.00924 -0.05190 -0.14833 -0.02723 15 1PY -0.04654 0.06046 -0.05860 0.01469 0.18062 16 1PZ 0.00804 0.00033 0.00249 0.08048 0.01066 17 5 C 1S 0.28253 -0.14370 -0.20911 0.25279 0.20333 18 1PX -0.01867 -0.09708 -0.08638 -0.03569 0.06491 19 1PY -0.08848 0.05446 -0.02952 -0.08262 0.06793 20 1PZ -0.04776 -0.01793 0.00581 0.09692 -0.06344 21 6 C 1S 0.21951 -0.17934 -0.07510 0.44034 -0.10298 22 1PX 0.02143 -0.05272 -0.02062 0.02707 -0.01954 23 1PY -0.00608 0.03978 -0.05353 -0.04937 0.12517 24 1PZ -0.09982 0.05846 0.01509 -0.05464 -0.00961 25 7 H 1S 0.01312 -0.04644 -0.05148 -0.13628 -0.13458 26 8 H 1S 0.04642 -0.06480 0.01656 0.11269 -0.11269 27 9 H 1S 0.05735 -0.10944 0.07013 -0.05402 -0.13484 28 10 C 1S 0.04126 -0.13457 -0.18070 -0.36238 -0.29976 29 1PX -0.03466 0.07523 0.04942 0.09950 0.09005 30 1PY 0.00759 -0.01712 -0.05174 -0.03614 0.02254 31 1PZ 0.01044 -0.02417 -0.02793 -0.02631 -0.02988 32 11 C 1S 0.05302 -0.11003 -0.32746 -0.14895 0.31576 33 1PX -0.02904 0.03233 0.06588 -0.01095 -0.08161 34 1PY -0.03301 0.05957 0.10807 0.05635 -0.05359 35 1PZ 0.00513 -0.00532 -0.01398 0.01629 0.01851 36 12 H 1S 0.08841 -0.03339 -0.09819 0.09626 0.10330 37 13 H 1S 0.05914 -0.04582 -0.03111 0.16723 -0.03249 38 14 H 1S 0.01411 -0.03953 -0.12412 -0.08160 0.10206 39 15 O 1S 0.30187 -0.20421 0.59746 -0.29143 0.33788 40 1PX 0.00531 -0.12789 0.06177 -0.04109 -0.06260 41 1PY 0.10312 0.02654 0.02429 -0.01403 0.10104 42 1PZ 0.11441 -0.09103 0.11139 -0.01316 -0.01644 43 16 O 1S 0.39393 0.49923 -0.10659 -0.10983 -0.21203 44 1PX 0.22907 0.20617 -0.02698 -0.02836 -0.02804 45 1PY 0.00815 0.02397 -0.02747 0.00739 -0.01475 46 1PZ -0.05213 -0.07473 0.00417 0.02892 0.01700 47 17 S 1S 0.52271 0.27373 0.01970 -0.04630 0.11125 48 1PX -0.08547 -0.28453 0.07521 0.04459 0.16271 49 1PY -0.10368 -0.00015 -0.14313 0.07029 -0.05983 50 1PZ 0.16762 0.05540 -0.05256 0.05976 -0.00709 51 1D 0 -0.02359 -0.02221 -0.00832 0.01760 -0.00130 52 1D+1 -0.01689 -0.03839 -0.00011 0.01602 0.01562 53 1D-1 0.00404 0.00100 -0.00156 0.00089 0.01183 54 1D+2 0.03965 0.04600 -0.02115 -0.00605 -0.02578 55 1D-2 -0.00433 0.01069 -0.02131 0.00779 -0.01261 56 18 H 1S 0.01862 -0.03351 -0.11870 -0.04004 0.13767 57 19 H 1S 0.01174 -0.04415 -0.08533 -0.14478 -0.09334 6 7 8 9 10 O O O O O Eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 1 1 C 1S 0.24803 0.24490 0.21664 -0.10296 0.25125 2 1PX 0.04001 -0.11842 0.02822 -0.04040 0.01313 3 1PY -0.09128 0.10391 -0.04533 0.15794 -0.19301 4 1PZ -0.07243 0.19133 0.01544 0.10689 0.01088 5 2 C 1S 0.29184 -0.28969 -0.08486 -0.18813 -0.09930 6 1PX -0.07920 -0.10294 0.06633 0.00884 -0.18886 7 1PY -0.08095 -0.01529 0.10632 0.16615 -0.10776 8 1PZ 0.05524 0.04110 0.21710 -0.09367 0.13594 9 3 C 1S -0.12494 -0.10424 0.14074 0.22494 -0.20157 10 1PX -0.15437 0.24781 -0.07961 -0.08616 0.09536 11 1PY 0.01096 0.03764 0.13278 0.22527 0.14055 12 1PZ 0.05701 -0.05541 0.06822 0.05574 0.02507 13 4 C 1S 0.11716 -0.10238 0.10609 0.23385 0.22382 14 1PX 0.14930 0.18709 0.07977 0.05419 -0.16057 15 1PY 0.16490 0.12521 -0.14810 -0.24075 0.06200 16 1PZ -0.02456 -0.02618 -0.08980 -0.00807 0.06815 17 5 C 1S -0.27786 -0.22137 -0.27669 -0.11051 0.12861 18 1PX 0.08635 -0.05785 0.04320 0.16656 0.20560 19 1PY 0.04242 -0.05712 -0.09973 -0.10229 0.13841 20 1PZ -0.00638 0.11465 -0.21208 0.11041 -0.12439 21 6 C 1S -0.10846 0.32094 -0.17594 0.16474 -0.22823 22 1PX 0.03163 -0.02438 0.05210 0.03054 0.09256 23 1PY -0.16084 -0.17195 -0.23569 -0.00102 -0.12162 24 1PZ 0.03266 0.10171 -0.02541 0.06500 -0.08547 25 7 H 1S -0.13570 0.12306 -0.12210 -0.16440 0.14046 26 8 H 1S 0.12994 0.13043 0.12260 -0.08680 0.21806 27 9 H 1S 0.14673 -0.13529 -0.11755 -0.16165 -0.03249 28 10 C 1S -0.31141 0.27998 -0.15348 -0.17890 0.19394 29 1PX 0.02461 0.06901 -0.06537 -0.11077 0.22049 30 1PY -0.00452 0.03297 0.06529 0.10577 -0.00355 31 1PZ -0.00521 -0.01197 0.03779 0.04715 -0.05147 32 11 C 1S 0.38116 0.24155 -0.05679 -0.21292 -0.22191 33 1PX -0.01228 0.06675 0.01688 -0.02969 -0.19254 34 1PY -0.01924 0.01885 -0.07954 -0.16617 -0.16777 35 1PZ 0.00508 -0.01461 -0.02970 0.00472 0.05321 36 12 H 1S -0.11403 -0.09550 -0.22365 -0.11316 0.07168 37 13 H 1S -0.06109 0.17733 -0.14115 0.09960 -0.19488 38 14 H 1S 0.16385 0.15365 -0.01660 -0.12190 -0.21775 39 15 O 1S -0.01907 0.25617 -0.15527 0.18159 0.10794 40 1PX 0.11372 -0.15403 -0.20986 0.02847 -0.07193 41 1PY -0.16432 0.06407 0.29280 -0.04508 -0.08716 42 1PZ 0.08133 -0.06981 -0.04285 -0.06748 -0.00155 43 16 O 1S 0.27989 0.00289 -0.27863 0.32378 0.14260 44 1PX -0.01272 -0.00890 0.08904 -0.11532 -0.08351 45 1PY 0.00491 -0.03309 -0.03329 -0.02637 -0.00357 46 1PZ -0.02166 -0.01507 -0.04763 0.00221 0.01412 47 17 S 1S -0.20620 -0.03208 0.33605 -0.32243 -0.12939 48 1PX -0.16859 -0.03546 0.10738 -0.10157 -0.00091 49 1PY 0.01830 -0.13370 -0.11964 -0.06576 0.01582 50 1PZ -0.04122 -0.07915 -0.07498 -0.07505 -0.00421 51 1D 0 -0.01030 -0.01021 -0.01493 -0.01354 -0.00674 52 1D+1 -0.02131 -0.01444 0.00243 -0.01785 0.00644 53 1D-1 -0.01588 -0.00025 0.00449 -0.00826 0.00345 54 1D+2 0.02618 -0.01917 -0.02394 0.01467 0.00068 55 1D-2 0.00966 -0.01598 -0.02020 -0.00435 0.00978 56 18 H 1S 0.16889 0.10719 -0.07690 -0.18139 -0.15681 57 19 H 1S -0.12873 0.17405 -0.07911 -0.10076 0.18507 11 12 13 14 15 O O O O O Eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 1 1 C 1S -0.08102 0.02298 0.14491 0.08115 -0.01923 2 1PX -0.01579 0.14151 0.00221 -0.15283 0.05492 3 1PY 0.25270 0.07594 -0.20192 0.10405 -0.26527 4 1PZ -0.25048 -0.09411 -0.03629 0.27463 0.14066 5 2 C 1S 0.00121 -0.01458 -0.11653 -0.14775 0.06288 6 1PX -0.24597 0.20073 -0.13360 0.00128 0.13953 7 1PY 0.17966 0.15785 0.03245 0.26874 0.03131 8 1PZ 0.04037 0.21670 0.12640 -0.24841 -0.03860 9 3 C 1S -0.14456 0.03847 0.15614 0.07246 -0.02417 10 1PX -0.08716 -0.07221 0.19028 -0.07093 -0.32628 11 1PY 0.15183 -0.24178 0.12800 -0.10722 0.12432 12 1PZ 0.03865 0.07900 -0.00718 -0.14029 0.05212 13 4 C 1S -0.03632 -0.10330 -0.17992 -0.05333 0.01231 14 1PX 0.01650 -0.18619 0.06557 -0.20770 -0.08134 15 1PY -0.11752 0.02599 -0.18730 0.01900 -0.23686 16 1PZ -0.02517 0.15307 -0.04297 -0.07818 -0.08043 17 5 C 1S -0.04725 0.08012 0.19701 -0.00161 0.02573 18 1PX -0.01373 0.17817 -0.24310 0.02539 0.00693 19 1PY -0.29316 -0.01640 0.11532 0.08681 0.05117 20 1PZ -0.04294 0.10261 0.05706 -0.31831 -0.06020 21 6 C 1S -0.01007 -0.06689 -0.14953 -0.06254 -0.01123 22 1PX 0.06775 0.16310 -0.00726 0.01636 -0.09720 23 1PY -0.02704 0.03019 0.05770 -0.32795 0.13631 24 1PZ -0.28444 -0.15455 -0.17361 0.02808 0.26965 25 7 H 1S 0.07630 0.10418 -0.26473 0.05858 0.08184 26 8 H 1S -0.25953 -0.06976 0.17034 0.09267 0.19111 27 9 H 1S -0.15760 -0.10549 -0.13060 -0.19589 0.04838 28 10 C 1S 0.10016 0.01936 -0.06198 0.01613 -0.00075 29 1PX 0.29857 -0.03761 -0.20733 -0.11206 0.35828 30 1PY 0.06034 -0.18362 0.28704 -0.10915 0.01780 31 1PZ -0.08132 0.02464 0.11834 -0.05630 -0.13196 32 11 C 1S 0.04698 0.08254 0.02609 0.03017 0.00246 33 1PX 0.16366 -0.00830 0.26602 -0.08248 0.26468 34 1PY 0.03905 0.27439 0.14166 0.23157 0.07269 35 1PZ -0.05936 0.07285 -0.08127 -0.01713 -0.13664 36 12 H 1S -0.19785 0.01932 0.22350 -0.01196 0.03186 37 13 H 1S -0.18737 -0.15979 -0.16311 -0.07775 0.21297 38 14 H 1S 0.14136 0.01880 0.19654 -0.03298 0.21402 39 15 O 1S -0.14180 0.06418 0.09133 -0.01198 -0.03507 40 1PX 0.12370 -0.23743 -0.06389 0.33647 0.09005 41 1PY -0.01819 0.27137 -0.07911 -0.01585 0.21531 42 1PZ 0.26671 -0.15135 0.02553 0.01964 -0.10022 43 16 O 1S 0.04283 0.22752 0.09117 0.08787 0.15051 44 1PX -0.02181 -0.20688 -0.09004 -0.06616 -0.18625 45 1PY -0.00602 -0.13406 0.02858 0.13460 -0.02114 46 1PZ 0.07666 0.00561 0.12808 0.08761 0.04663 47 17 S 1S -0.06420 -0.17380 -0.12012 0.01215 0.01958 48 1PX 0.04140 0.05319 0.04640 0.10782 0.14761 49 1PY 0.01133 -0.23611 0.05984 0.23035 -0.01381 50 1PZ 0.13041 -0.12902 0.13693 0.09823 -0.06164 51 1D 0 0.01158 -0.02225 0.02193 0.01175 -0.00373 52 1D+1 0.01350 -0.00039 0.01134 0.01214 0.00878 53 1D-1 -0.01994 0.00935 0.01261 0.00818 0.01506 54 1D+2 0.00870 -0.03392 -0.02055 0.02742 -0.01346 55 1D-2 -0.00108 -0.02227 0.00303 -0.00159 -0.01883 56 18 H 1S 0.00128 0.21348 0.03871 0.16952 -0.02912 57 19 H 1S 0.22801 -0.08504 -0.01475 -0.09330 0.21631 16 17 18 19 20 O O O O O Eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 1 1 C 1S -0.01399 0.00000 0.08151 0.00329 -0.00059 2 1PX -0.06725 0.04744 0.08693 0.03762 0.12396 3 1PY -0.05545 -0.07589 0.08931 0.33297 -0.00226 4 1PZ -0.11512 -0.12060 -0.03572 -0.04488 -0.16622 5 2 C 1S 0.04587 0.05516 -0.00918 0.11849 0.00796 6 1PX -0.07329 -0.19038 0.02795 0.14976 0.07938 7 1PY 0.10623 0.27153 0.32827 -0.08042 0.02817 8 1PZ 0.06382 0.08749 0.08466 -0.00138 0.24554 9 3 C 1S -0.02466 0.07127 0.01770 -0.04810 0.05326 10 1PX 0.04337 -0.02461 -0.18385 0.02962 -0.08326 11 1PY -0.09358 0.04317 -0.09234 -0.07353 0.06068 12 1PZ -0.10372 0.03808 0.08633 -0.04586 0.20733 13 4 C 1S -0.00595 -0.03132 -0.02981 -0.07498 0.01227 14 1PX 0.16678 -0.03606 0.21752 0.00935 0.14291 15 1PY 0.23800 -0.01998 0.05844 0.16078 -0.06185 16 1PZ -0.14870 0.07387 -0.00215 -0.05744 -0.05223 17 5 C 1S -0.04190 -0.09060 0.00901 -0.00328 -0.10134 18 1PX -0.23100 0.07951 -0.15574 -0.06291 -0.21511 19 1PY 0.07393 0.25083 0.31006 0.21247 -0.06599 20 1PZ -0.05119 0.11448 0.19444 -0.07187 -0.09264 21 6 C 1S 0.00324 -0.02052 -0.05664 0.03227 0.01482 22 1PX -0.19583 -0.07276 0.08533 0.09333 -0.09321 23 1PY 0.02448 0.06510 -0.05663 -0.23888 0.05413 24 1PZ 0.07659 0.25606 -0.03161 -0.01266 0.08232 25 7 H 1S 0.04288 -0.13908 0.18090 -0.28768 0.05843 26 8 H 1S -0.01647 -0.00857 -0.02984 -0.22284 -0.08016 27 9 H 1S -0.07314 -0.21856 -0.24173 0.13941 -0.05341 28 10 C 1S 0.00014 0.03840 -0.01390 -0.00913 -0.00327 29 1PX -0.11315 0.07979 0.09217 0.10705 0.14505 30 1PY -0.09773 0.24482 -0.25114 0.43656 -0.05975 31 1PZ -0.02567 0.03292 -0.03954 0.02519 0.07208 32 11 C 1S 0.00196 -0.02968 0.00640 -0.02497 0.01280 33 1PX -0.16116 -0.23047 0.15526 -0.06106 -0.23696 34 1PY -0.26903 0.24718 -0.29346 -0.08722 0.11517 35 1PZ -0.03791 0.16079 -0.05519 -0.03632 0.11466 36 12 H 1S 0.05762 0.13245 0.27558 0.13406 -0.06343 37 13 H 1S 0.11580 0.18866 -0.08783 -0.06390 0.10882 38 14 H 1S -0.10311 -0.19922 0.11219 -0.02916 -0.19423 39 15 O 1S -0.14344 -0.10182 0.07245 0.01310 0.18159 40 1PX -0.02013 0.06432 0.10313 0.06379 -0.15099 41 1PY 0.29631 0.08764 0.01364 0.15393 -0.13598 42 1PZ 0.27616 0.32886 -0.06527 -0.22584 -0.25166 43 16 O 1S 0.21630 -0.09717 -0.10109 0.11004 0.02425 44 1PX -0.25244 0.12166 0.11473 -0.22812 -0.01142 45 1PY -0.15476 -0.03644 0.17599 0.08054 0.40744 46 1PZ 0.30260 -0.17933 -0.17214 -0.07133 0.32146 47 17 S 1S -0.06129 -0.00911 -0.01832 0.09054 0.00682 48 1PX 0.25063 -0.13191 -0.15953 0.10960 0.05464 49 1PY -0.15119 -0.07830 0.11329 0.07960 0.25865 50 1PZ 0.15592 -0.09772 -0.10055 -0.16917 0.15851 51 1D 0 0.01558 -0.04234 -0.02036 -0.00392 0.04216 52 1D+1 0.01060 -0.01415 -0.02180 0.02021 -0.03125 53 1D-1 -0.00068 -0.02242 0.01175 0.02732 0.03565 54 1D+2 -0.06917 0.01560 0.02602 -0.01752 -0.02658 55 1D-2 -0.02199 -0.01128 -0.02727 -0.02519 -0.05154 56 18 H 1S -0.14327 0.23025 -0.22790 -0.06299 0.16680 57 19 H 1S -0.10440 0.16320 -0.06080 0.26312 0.03403 21 22 23 24 25 O O O O O Eigenvalues -- -0.47804 -0.47419 -0.45594 -0.43666 -0.41088 1 1 C 1S -0.03825 0.00839 -0.02937 -0.03639 0.00564 2 1PX -0.04887 -0.05281 0.15876 -0.12830 0.10283 3 1PY 0.26650 0.00383 -0.02296 0.08421 0.08139 4 1PZ -0.07340 0.21497 0.07997 0.15382 0.06430 5 2 C 1S 0.02268 0.00338 0.01163 -0.01609 0.00688 6 1PX -0.00675 0.23610 0.03775 -0.04660 -0.04350 7 1PY -0.10938 0.06078 0.10848 -0.17344 -0.16961 8 1PZ 0.07874 -0.16559 0.01753 -0.18563 -0.03998 9 3 C 1S 0.04162 0.04566 -0.06329 0.00917 -0.02860 10 1PX -0.03576 -0.20151 0.15767 0.09627 -0.00826 11 1PY 0.08277 -0.03905 -0.28696 0.16830 0.18397 12 1PZ 0.08174 0.02560 0.20506 0.33252 -0.29485 13 4 C 1S 0.04165 -0.02153 -0.01760 0.02177 0.02397 14 1PX -0.12857 0.14506 -0.11252 0.26851 -0.02593 15 1PY -0.15395 0.02439 0.16130 -0.20995 -0.08441 16 1PZ -0.06078 0.01684 0.34795 0.31956 -0.05949 17 5 C 1S -0.00944 -0.00840 -0.00998 -0.03015 -0.06255 18 1PX 0.05346 -0.14448 0.27186 -0.09959 0.16232 19 1PY 0.35407 0.02301 -0.02895 0.11128 0.12127 20 1PZ -0.23620 0.14185 -0.10823 0.08050 0.24568 21 6 C 1S -0.01943 -0.03743 -0.02077 -0.02070 0.01183 22 1PX -0.06263 0.04483 0.11445 0.02968 0.22797 23 1PY -0.30077 -0.05773 0.02405 -0.13536 -0.00363 24 1PZ 0.22591 -0.16159 0.20846 -0.05167 0.01901 25 7 H 1S 0.08373 -0.06072 -0.13935 0.09987 0.03896 26 8 H 1S -0.22425 0.10086 0.01900 0.00118 -0.03151 27 9 H 1S 0.07758 0.03820 -0.08199 0.16832 0.14904 28 10 C 1S -0.01096 -0.02646 0.01479 -0.01705 0.00005 29 1PX 0.01641 0.19465 -0.00718 0.08807 -0.11462 30 1PY -0.11842 0.13370 0.12350 -0.16326 -0.00133 31 1PZ 0.01633 -0.05222 0.25371 0.23177 -0.28549 32 11 C 1S -0.03397 0.00813 0.00205 -0.01301 -0.02583 33 1PX 0.15881 -0.14089 0.24658 0.08096 0.01398 34 1PY 0.08543 -0.00810 -0.17559 0.05280 0.07084 35 1PZ -0.11493 0.10828 0.10904 0.36721 -0.05152 36 12 H 1S 0.17010 0.07637 -0.12153 0.11278 0.08252 37 13 H 1S 0.10916 -0.16363 0.10161 -0.09355 -0.06609 38 14 H 1S 0.12318 -0.11980 0.16080 -0.06241 0.00806 39 15 O 1S 0.02495 0.00186 0.02050 -0.08660 -0.04031 40 1PX -0.35114 0.06369 0.06709 0.09618 -0.06829 41 1PY -0.23364 0.01133 0.05637 0.15511 0.30504 42 1PZ 0.11679 -0.13923 0.10084 0.17953 0.17012 43 16 O 1S -0.03461 -0.09351 -0.01908 0.06011 -0.02083 44 1PX 0.11387 0.36099 0.16256 -0.20077 0.16630 45 1PY -0.23194 -0.34357 0.14088 0.03409 0.45582 46 1PZ 0.14512 0.33055 0.31578 0.00556 0.31061 47 17 S 1S -0.07360 -0.14441 -0.01448 0.12893 -0.06543 48 1PX -0.03805 -0.07090 0.02922 0.10841 -0.04207 49 1PY -0.10573 -0.21883 0.03491 0.00315 -0.06899 50 1PZ 0.13947 0.25025 0.16946 -0.07178 0.00737 51 1D 0 0.00603 0.03253 0.00451 0.00157 -0.03542 52 1D+1 -0.00749 -0.08321 -0.06038 0.02073 -0.11894 53 1D-1 -0.00931 -0.01622 -0.00576 -0.00176 0.00903 54 1D+2 -0.03336 0.00588 -0.00040 -0.04220 -0.02327 55 1D-2 0.07167 0.05879 -0.03539 -0.03881 -0.15724 56 18 H 1S -0.01275 0.05663 -0.17547 0.09274 0.02872 57 19 H 1S -0.05243 0.16705 0.06088 -0.07084 -0.05225 26 27 28 29 30 O O O O V Eigenvalues -- -0.40034 -0.38620 -0.36642 -0.32418 -0.01185 1 1 C 1S 0.07389 -0.00783 -0.02494 0.00382 0.02461 2 1PX 0.17392 0.54610 -0.03583 -0.19929 0.04460 3 1PY 0.03897 0.08266 0.00579 -0.03932 0.00004 4 1PZ -0.22693 0.27685 0.06795 -0.04093 -0.02266 5 2 C 1S -0.01287 -0.02765 -0.01493 0.01734 0.03266 6 1PX -0.21184 -0.02558 0.01296 -0.06587 -0.09571 7 1PY -0.08205 0.00793 -0.07564 0.08497 0.03473 8 1PZ 0.15097 -0.03127 -0.04536 -0.07924 -0.08873 9 3 C 1S -0.08251 -0.00989 -0.02152 0.03880 -0.00001 10 1PX 0.19916 0.02371 0.14091 -0.03708 -0.10681 11 1PY 0.20412 0.04614 -0.00590 -0.06598 0.05139 12 1PZ -0.02061 0.02381 0.35128 0.06292 -0.35692 13 4 C 1S 0.01786 -0.05286 0.01309 0.00397 -0.00964 14 1PX 0.00676 0.09905 -0.12732 -0.07335 -0.13543 15 1PY -0.08276 0.00844 0.01579 0.02607 0.05376 16 1PZ -0.00272 -0.15387 -0.34927 -0.06960 -0.37916 17 5 C 1S -0.03532 -0.00596 0.01533 -0.10627 0.04773 18 1PX 0.04733 -0.13519 -0.00247 0.21639 -0.07375 19 1PY 0.07715 -0.04876 -0.00093 0.07363 -0.01913 20 1PZ -0.00437 0.00609 0.04839 0.32555 -0.10313 21 6 C 1S 0.00291 0.01303 0.01744 0.02287 0.03022 22 1PX 0.06194 0.53167 0.00533 -0.03770 0.06373 23 1PY 0.02427 0.12202 0.00823 0.04475 0.05192 24 1PZ 0.10940 0.18049 -0.05835 -0.10378 -0.01021 25 7 H 1S 0.06722 0.01973 0.00663 -0.00888 -0.00220 26 8 H 1S -0.10804 0.02498 0.01808 0.03518 0.00948 27 9 H 1S -0.02089 -0.02390 0.07467 -0.06612 -0.01313 28 10 C 1S 0.02739 -0.00246 0.00133 0.00148 0.00711 29 1PX -0.11221 0.01084 0.12521 0.04133 0.12955 30 1PY -0.09440 -0.02685 -0.08584 -0.00977 -0.07926 31 1PZ 0.02017 0.01884 0.48010 0.11166 0.48788 32 11 C 1S -0.02135 0.01419 -0.00142 -0.00660 0.00156 33 1PX 0.03165 -0.11115 -0.18379 -0.05644 0.18406 34 1PY 0.06116 0.01000 0.07413 0.02442 -0.06607 35 1PZ 0.00696 -0.09713 -0.47814 -0.20326 0.47787 36 12 H 1S 0.02673 -0.00486 0.02322 0.02927 0.01698 37 13 H 1S 0.07535 -0.02921 -0.03923 -0.05252 0.00532 38 14 H 1S 0.00244 -0.05676 -0.00247 0.01805 -0.00275 39 15 O 1S -0.00710 -0.00404 -0.00519 -0.05277 -0.06789 40 1PX 0.52141 -0.04569 0.11534 -0.05773 -0.08302 41 1PY 0.16498 -0.20605 0.22982 -0.25044 -0.05535 42 1PZ -0.41669 0.20255 0.07343 0.01359 -0.05678 43 16 O 1S 0.01002 0.02646 -0.02088 0.02233 0.02492 44 1PX 0.16980 -0.14649 0.13022 -0.09258 0.09108 45 1PY -0.31233 -0.20641 0.13156 -0.10668 0.08663 46 1PZ 0.16640 -0.00749 -0.08821 0.45357 0.06090 47 17 S 1S 0.04724 0.14370 -0.16182 0.35814 -0.06067 48 1PX 0.06630 0.08229 -0.05528 0.01654 0.01292 49 1PY 0.01442 0.07450 -0.10336 0.14354 -0.15569 50 1PZ -0.05498 0.02428 0.05209 -0.42230 -0.21541 51 1D 0 0.03056 0.02968 -0.05067 0.10179 0.01972 52 1D+1 -0.06991 0.05774 -0.02997 -0.08095 -0.02989 53 1D-1 -0.00868 -0.02394 0.01502 -0.08134 0.01620 54 1D+2 0.04969 -0.03730 0.05046 -0.12408 0.04669 55 1D-2 0.06112 0.06919 -0.06236 0.03753 0.00917 56 18 H 1S 0.03035 0.02887 0.00718 -0.01444 0.00268 57 19 H 1S -0.11966 -0.01712 -0.01438 0.01729 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- -0.00301 0.01391 0.03077 0.04609 0.05548 1 1 C 1S -0.02294 -0.00358 0.03728 0.00110 0.02686 2 1PX 0.20118 -0.44402 0.27672 0.19730 0.10096 3 1PY 0.04631 -0.07297 0.03872 0.03760 0.00114 4 1PZ 0.13293 -0.18116 0.05358 0.09144 -0.01691 5 2 C 1S -0.04993 -0.04377 -0.05185 -0.02693 0.03093 6 1PX 0.14777 0.06618 0.14597 0.03615 -0.04952 7 1PY -0.06248 -0.05260 -0.02901 -0.02215 0.03853 8 1PZ 0.13109 0.08201 0.06958 0.03761 -0.08377 9 3 C 1S -0.02128 0.04404 -0.02857 0.00143 -0.00400 10 1PX 0.04593 -0.08323 -0.03623 0.00773 -0.12199 11 1PY 0.00442 -0.03230 0.08963 -0.00594 0.08794 12 1PZ 0.07414 -0.11996 -0.26738 0.01992 -0.45293 13 4 C 1S 0.02878 -0.04798 0.06185 -0.02429 -0.02042 14 1PX -0.07030 0.06180 -0.09156 0.02469 0.21141 15 1PY 0.00324 -0.00077 0.01720 0.01109 -0.06204 16 1PZ -0.09282 -0.08549 -0.02812 -0.05210 0.52410 17 5 C 1S 0.05039 -0.07444 -0.14465 -0.11828 0.08059 18 1PX -0.10270 0.13276 0.19277 0.18045 -0.07588 19 1PY -0.04996 0.04148 0.08376 0.08133 -0.05760 20 1PZ -0.12584 0.13505 0.27490 0.23444 -0.11294 21 6 C 1S 0.04578 0.02534 -0.00638 0.00333 -0.03201 22 1PX -0.25410 0.40558 -0.32387 -0.25975 -0.05794 23 1PY -0.00743 0.09299 -0.07833 -0.04160 -0.05576 24 1PZ -0.16425 0.15165 -0.12952 -0.11370 0.00928 25 7 H 1S -0.00012 -0.00624 0.00357 -0.00007 0.00310 26 8 H 1S 0.00122 -0.00286 -0.02358 -0.00626 -0.00698 27 9 H 1S 0.06110 0.03809 0.00949 -0.03093 0.01060 28 10 C 1S -0.00318 -0.01592 -0.00025 -0.00373 -0.00032 29 1PX -0.02611 0.05651 0.06815 0.00085 0.09982 30 1PY 0.01747 -0.02519 -0.03849 0.00081 -0.05663 31 1PZ -0.09460 0.12290 0.24123 -0.01892 0.34372 32 11 C 1S -0.00166 0.00218 -0.02818 -0.00994 0.00809 33 1PX 0.04709 0.02066 0.04310 0.02003 -0.15481 34 1PY -0.01306 -0.01095 0.02536 0.00473 0.04440 35 1PZ 0.11811 0.05986 0.04951 0.02832 -0.38519 36 12 H 1S -0.02744 -0.03018 -0.02526 0.02679 -0.00699 37 13 H 1S -0.00872 -0.02462 -0.01325 -0.02075 0.03201 38 14 H 1S 0.00528 -0.01557 0.01960 -0.00460 -0.00501 39 15 O 1S 0.14808 0.09632 0.08237 -0.03745 -0.01731 40 1PX -0.04530 -0.10251 0.08386 -0.00999 -0.12908 41 1PY 0.23982 0.15132 0.06177 -0.21940 0.04329 42 1PZ 0.29662 0.03888 0.03586 0.01870 -0.01457 43 16 O 1S 0.05350 0.04518 -0.10570 0.14544 0.04549 44 1PX 0.25278 0.08812 -0.27803 0.20271 0.12494 45 1PY -0.21585 -0.19102 -0.11375 0.08470 -0.01777 46 1PZ 0.07009 -0.14272 -0.04747 -0.19402 -0.00045 47 17 S 1S -0.16461 -0.03672 0.14583 0.02036 -0.08238 48 1PX -0.05440 0.19557 -0.23673 0.67680 0.08523 49 1PY 0.49616 0.46049 0.16870 -0.06055 0.08831 50 1PZ -0.37370 0.24216 0.42261 0.08126 -0.14183 51 1D 0 -0.04340 -0.13740 -0.01595 -0.11656 -0.01368 52 1D+1 -0.07474 -0.05810 0.08437 -0.18722 -0.03527 53 1D-1 -0.06112 -0.02580 -0.03309 -0.05778 0.01543 54 1D+2 -0.00066 0.00315 -0.18229 0.25343 0.03844 55 1D-2 0.02148 0.01746 -0.06192 0.08184 0.02092 56 18 H 1S 0.00133 0.00685 -0.00632 0.00111 -0.00108 57 19 H 1S -0.00220 0.01647 -0.00866 -0.00014 -0.00450 36 37 38 39 40 V V V V V Eigenvalues -- 0.11175 0.11467 0.12639 0.13104 0.13531 1 1 C 1S 0.05477 0.01035 -0.12614 0.11368 -0.16941 2 1PX -0.00173 -0.09958 -0.20516 0.01426 -0.10354 3 1PY -0.01028 -0.08126 0.02450 -0.00720 0.08282 4 1PZ -0.17565 -0.06689 0.21499 -0.22498 0.35457 5 2 C 1S 0.04965 -0.24438 0.31186 -0.27364 0.01761 6 1PX 0.42336 0.33912 0.25567 0.19886 -0.28363 7 1PY 0.17920 -0.29657 0.26134 -0.11746 -0.14488 8 1PZ -0.12115 0.35114 0.28682 -0.04868 0.42838 9 3 C 1S -0.12674 -0.01637 -0.11700 0.24464 0.27360 10 1PX 0.27657 -0.05002 0.17181 -0.15848 -0.25448 11 1PY 0.19709 -0.22996 0.44966 0.27997 0.06466 12 1PZ -0.04357 -0.17319 -0.03837 0.06100 0.00277 13 4 C 1S -0.16054 0.09067 -0.03575 -0.05550 -0.31908 14 1PX 0.37799 0.07246 -0.16540 -0.29681 0.20198 15 1PY 0.01617 -0.19363 0.20840 0.32462 0.18289 16 1PZ -0.12231 -0.00939 0.06564 0.21173 -0.01643 17 5 C 1S 0.08108 0.07774 0.09660 -0.20404 0.11074 18 1PX 0.37342 -0.03484 -0.13750 -0.22455 0.28625 19 1PY 0.13926 -0.13650 -0.16800 0.25045 0.09572 20 1PZ -0.29450 0.03991 0.19548 -0.08327 -0.18084 21 6 C 1S 0.10655 -0.04625 -0.12879 0.13915 0.06978 22 1PX 0.03427 0.06125 0.00600 0.10598 -0.06162 23 1PY 0.15003 -0.14143 -0.12439 0.19134 0.14538 24 1PZ -0.17873 0.11123 0.22025 -0.14025 -0.08018 25 7 H 1S 0.04260 -0.07236 0.11292 0.09655 0.05810 26 8 H 1S 0.09502 -0.10680 -0.02409 0.04178 -0.00373 27 9 H 1S -0.02354 -0.12121 0.02377 0.05767 0.05822 28 10 C 1S -0.05639 -0.03057 0.03677 -0.02774 -0.02684 29 1PX 0.11133 0.05651 -0.00751 -0.01048 -0.00072 30 1PY 0.01040 -0.05790 0.07884 0.03485 0.00587 31 1PZ -0.03261 0.05012 0.04467 0.02313 0.03893 32 11 C 1S -0.04422 0.01332 -0.01435 -0.00813 0.04458 33 1PX 0.07974 -0.01552 0.00536 -0.05678 -0.00765 34 1PY 0.05351 -0.04227 0.05224 0.07833 -0.00579 35 1PZ -0.03622 -0.02311 0.01673 0.00695 -0.01544 36 12 H 1S 0.02132 0.09658 -0.03425 -0.15777 -0.04936 37 13 H 1S 0.08822 0.00537 -0.08888 0.01383 -0.07231 38 14 H 1S -0.11021 -0.02113 0.03970 0.12364 -0.05743 39 15 O 1S 0.02675 0.10544 0.03674 0.03171 0.02075 40 1PX 0.02868 0.33364 0.03037 0.12504 0.10674 41 1PY -0.06502 -0.13313 -0.06996 -0.06097 0.00445 42 1PZ 0.09254 0.28321 0.02668 0.14015 -0.01520 43 16 O 1S -0.00866 -0.00649 0.00786 0.00427 -0.01659 44 1PX -0.00955 -0.01934 0.01116 -0.00538 -0.02546 45 1PY 0.03259 0.07463 0.02329 0.03806 0.01427 46 1PZ 0.03349 0.04828 0.00042 -0.00066 0.03029 47 17 S 1S 0.01569 0.05574 0.00876 0.01968 0.01803 48 1PX -0.03475 -0.00806 0.03003 0.03965 -0.05825 49 1PY -0.06221 -0.19063 -0.03086 -0.09287 -0.04621 50 1PZ -0.02436 -0.11504 -0.03688 -0.02575 0.00260 51 1D 0 -0.00274 0.13346 0.07056 0.03751 0.01615 52 1D+1 0.05740 0.06626 0.00808 -0.00843 0.06026 53 1D-1 -0.01958 -0.08977 -0.03162 -0.02185 0.01035 54 1D+2 0.01349 0.12176 0.04758 0.04104 0.02542 55 1D-2 0.04704 0.05649 0.04393 0.04828 0.01612 56 18 H 1S 0.05064 0.05689 -0.06654 -0.15164 -0.04345 57 19 H 1S -0.09489 0.06049 -0.13961 -0.00108 0.03467 41 42 43 44 45 V V V V V Eigenvalues -- 0.14637 0.18443 0.18830 0.19450 0.19803 1 1 C 1S -0.08947 0.23686 -0.24265 0.00268 -0.09876 2 1PX -0.14808 -0.06208 0.02661 0.00830 0.00502 3 1PY 0.16319 0.33649 -0.12782 -0.03525 -0.00816 4 1PZ 0.22103 -0.01417 -0.04333 -0.01621 0.01862 5 2 C 1S 0.19815 -0.31601 -0.03060 -0.09541 -0.05827 6 1PX 0.01646 -0.02870 0.01111 -0.03187 -0.12312 7 1PY 0.05920 0.32390 0.11591 0.06512 0.12764 8 1PZ 0.23010 0.06746 0.08762 0.01410 0.09719 9 3 C 1S -0.25770 -0.07034 -0.20152 -0.14293 0.33683 10 1PX 0.09773 -0.02447 -0.17665 -0.22642 0.35758 11 1PY -0.16173 -0.05111 0.09294 -0.02241 -0.11501 12 1PZ -0.12571 -0.00722 0.04705 0.06870 -0.12935 13 4 C 1S 0.33899 -0.07221 -0.11850 0.35979 0.13420 14 1PX -0.04563 -0.02606 -0.11375 0.28340 -0.00972 15 1PY -0.21283 -0.12995 -0.10859 0.36883 0.13029 16 1PZ 0.07221 -0.01432 0.05074 -0.05971 0.02610 17 5 C 1S -0.26893 0.04610 -0.34602 -0.00714 -0.18537 18 1PX -0.18282 0.02048 0.08447 -0.01171 -0.00889 19 1PY 0.31809 -0.02887 -0.21386 -0.09829 -0.17166 20 1PZ -0.14194 0.05647 -0.17418 0.01025 -0.06882 21 6 C 1S 0.16468 -0.33369 0.15137 -0.03355 0.03931 22 1PX 0.03117 -0.08636 0.10731 0.02543 0.02882 23 1PY 0.38384 0.24954 -0.09884 -0.05050 -0.01207 24 1PZ -0.14601 0.09388 -0.18912 -0.00591 -0.03283 25 7 H 1S -0.09191 -0.01914 0.08012 -0.02777 -0.17108 26 8 H 1S 0.11596 0.07840 0.13006 -0.02520 0.06220 27 9 H 1S -0.05432 0.55078 0.13265 0.13114 0.19595 28 10 C 1S 0.06696 0.01132 0.11846 0.09410 -0.18555 29 1PX -0.03968 -0.05661 -0.24441 -0.26252 0.44587 30 1PY -0.03251 -0.00631 0.09818 -0.02346 -0.18376 31 1PZ 0.03695 0.01828 0.09276 0.06765 -0.15451 32 11 C 1S -0.08533 0.05913 0.05336 -0.22490 -0.07013 33 1PX 0.02885 -0.04394 -0.13403 0.32198 -0.03544 34 1PY 0.04964 -0.13340 -0.15319 0.45029 0.21055 35 1PZ -0.04216 0.00209 0.02541 -0.07012 0.03937 36 12 H 1S -0.10772 -0.03021 0.52870 0.08543 0.29309 37 13 H 1S -0.12856 0.09776 0.09937 0.05296 0.00411 38 14 H 1S 0.03642 -0.01481 0.09106 -0.14715 0.12335 39 15 O 1S 0.00910 0.00742 0.00577 0.00195 -0.00483 40 1PX 0.03169 0.02620 0.00734 0.00018 0.00442 41 1PY -0.03373 -0.01870 -0.02381 0.01257 0.00231 42 1PZ -0.01345 0.02674 -0.01295 0.00444 -0.02893 43 16 O 1S -0.00163 -0.00070 -0.00543 0.00365 -0.00039 44 1PX -0.01588 -0.00263 -0.01476 0.00744 -0.00721 45 1PY 0.01805 0.03254 0.00055 0.01557 0.00130 46 1PZ -0.01100 0.00299 -0.00435 -0.00942 -0.02111 47 17 S 1S 0.01130 0.00346 0.00126 -0.00771 -0.00506 48 1PX 0.02106 -0.00109 -0.00418 0.00352 0.00352 49 1PY -0.04725 -0.01694 0.00295 0.00172 0.00234 50 1PZ 0.02416 -0.00139 0.02669 -0.00432 0.01625 51 1D 0 0.00038 0.08532 -0.01822 0.07996 0.05631 52 1D+1 -0.02719 0.05888 0.01030 0.01128 -0.04308 53 1D-1 0.03219 -0.08454 -0.11788 -0.05955 -0.09578 54 1D+2 -0.00090 0.04843 0.01109 0.00421 -0.00975 55 1D-2 0.04204 0.10722 -0.01649 0.05352 -0.01944 56 18 H 1S 0.06424 0.06749 0.02378 -0.10046 -0.17126 57 19 H 1S 0.00654 0.04298 0.02066 0.15607 -0.07032 46 47 48 49 50 V V V V V Eigenvalues -- 0.20258 0.20493 0.20565 0.20891 0.21121 1 1 C 1S -0.16805 -0.09634 0.01558 0.18444 -0.11817 2 1PX 0.06624 0.06537 -0.02383 -0.01442 -0.02582 3 1PY -0.25823 -0.23635 0.08148 0.15247 0.02058 4 1PZ -0.03004 -0.05523 0.01946 0.00766 0.06994 5 2 C 1S -0.04049 -0.09483 0.12411 0.07057 0.05140 6 1PX -0.08143 -0.02008 0.06023 -0.00799 -0.05470 7 1PY 0.13079 0.20184 -0.05503 -0.17712 -0.04691 8 1PZ 0.02928 0.03403 -0.04526 -0.13376 0.06041 9 3 C 1S 0.00288 -0.02867 -0.07054 0.02098 0.00259 10 1PX 0.02392 0.03750 0.01898 -0.02681 -0.00198 11 1PY -0.03175 0.00931 0.13289 -0.04702 -0.07733 12 1PZ -0.00551 -0.00497 0.02131 0.01502 -0.01966 13 4 C 1S -0.02367 0.00228 -0.10497 0.02939 0.06119 14 1PX -0.02213 0.00652 0.06846 0.00796 -0.00840 15 1PY -0.05887 -0.03320 -0.06132 0.01844 -0.03335 16 1PZ -0.00477 -0.00949 -0.04466 -0.00091 -0.01718 17 5 C 1S 0.09178 0.00819 0.08079 -0.13656 0.00405 18 1PX -0.02948 0.01640 0.06307 0.07096 -0.04319 19 1PY 0.17030 0.09853 0.00510 -0.16475 0.08364 20 1PZ 0.03027 0.08134 0.00521 -0.01637 0.13054 21 6 C 1S 0.21206 0.27341 -0.11081 -0.01956 -0.27209 22 1PX 0.05948 -0.03206 0.00558 -0.13349 0.18742 23 1PY -0.21508 -0.14006 0.01257 0.21378 -0.15408 24 1PZ -0.05017 0.08157 -0.03408 0.18860 -0.38207 25 7 H 1S -0.02123 -0.12288 -0.27660 0.18648 0.05401 26 8 H 1S -0.04963 -0.07387 0.04098 -0.02672 0.06429 27 9 H 1S 0.15865 0.23105 -0.14270 -0.20145 -0.04101 28 10 C 1S 0.00802 -0.01150 -0.03712 -0.02445 0.06181 29 1PX 0.03491 -0.04482 -0.22239 0.03874 0.10694 30 1PY -0.00039 -0.14563 -0.39755 0.19178 0.13825 31 1PZ -0.01277 -0.01300 -0.00441 0.01625 -0.00553 32 11 C 1S 0.02026 -0.02451 -0.01387 -0.00797 0.03853 33 1PX 0.05365 -0.05885 -0.34139 -0.03980 -0.03262 34 1PY -0.11002 -0.00014 0.12783 0.07238 0.08521 35 1PZ -0.03177 0.02220 0.15341 0.02391 0.02958 36 12 H 1S -0.21069 -0.09246 -0.04605 0.24083 -0.11154 37 13 H 1S -0.04526 -0.24848 0.10990 -0.23144 0.58928 38 14 H 1S -0.07947 0.07208 0.35187 0.05831 0.02634 39 15 O 1S 0.00439 -0.00009 0.00438 0.00768 0.00718 40 1PX -0.01789 -0.01068 -0.02152 -0.04254 -0.00657 41 1PY 0.10531 -0.00529 0.04166 0.13072 0.04516 42 1PZ -0.02151 0.01670 -0.01068 -0.01512 -0.00612 43 16 O 1S 0.01331 -0.00427 0.00543 0.01015 0.00274 44 1PX 0.01057 0.02601 0.01081 0.04352 0.02267 45 1PY 0.13701 -0.00087 0.04269 0.11234 0.03352 46 1PZ -0.09492 0.13924 -0.02432 0.03537 0.05662 47 17 S 1S -0.03890 0.02487 -0.01602 -0.02868 0.00315 48 1PX 0.00550 -0.00567 -0.00133 -0.00344 0.00627 49 1PY -0.01809 0.01708 0.00430 0.02847 0.02233 50 1PZ 0.04707 -0.04242 0.01200 0.01479 -0.00836 51 1D 0 0.31705 -0.25575 0.06545 -0.05033 -0.08926 52 1D+1 -0.16501 0.48018 -0.02633 0.30708 0.26684 53 1D-1 -0.30074 0.37545 -0.10406 -0.07816 0.16295 54 1D+2 -0.26026 0.27442 -0.09737 -0.05776 0.09320 55 1D-2 0.53698 0.15578 0.17235 0.57258 0.25121 56 18 H 1S 0.11464 -0.00456 -0.25127 -0.08241 -0.11262 57 19 H 1S -0.02731 0.12905 0.41649 -0.13140 -0.20033 51 52 53 54 55 V V V V V Eigenvalues -- 0.21373 0.21573 0.21763 0.22618 0.22677 1 1 C 1S 0.07698 0.02211 -0.38102 0.01147 0.03227 2 1PX 0.00376 0.01302 0.08518 -0.01482 -0.00454 3 1PY -0.17419 -0.01963 0.32126 -0.03450 0.02089 4 1PZ 0.05866 -0.03183 -0.30790 0.04092 -0.00069 5 2 C 1S -0.07930 -0.04300 -0.03097 0.02807 -0.02113 6 1PX -0.02421 0.02630 -0.02271 0.01757 0.03161 7 1PY 0.11259 0.00552 -0.06206 0.04268 -0.01632 8 1PZ 0.02570 -0.01647 0.02644 0.02216 -0.00039 9 3 C 1S -0.10547 -0.11179 -0.00219 0.01661 -0.00228 10 1PX 0.00717 -0.15308 -0.01151 0.16260 -0.02269 11 1PY -0.17818 0.01652 -0.07729 -0.01575 0.01969 12 1PZ -0.02903 0.04672 -0.01797 -0.05522 0.00794 13 4 C 1S 0.06326 -0.06210 0.02460 -0.01716 -0.02453 14 1PX 0.16353 0.00406 0.05471 -0.13696 -0.00251 15 1PY -0.14314 -0.13583 -0.03223 -0.14189 0.01267 16 1PZ -0.07839 -0.01468 -0.03527 0.03606 -0.00825 17 5 C 1S 0.09637 0.03114 0.11828 -0.06250 -0.07511 18 1PX 0.02996 0.02561 -0.00410 -0.03730 0.08328 19 1PY 0.07823 0.03093 0.02735 -0.00217 -0.08558 20 1PZ -0.02992 -0.02426 0.07774 -0.00786 -0.00317 21 6 C 1S 0.07969 0.06737 0.05933 -0.00045 -0.01674 22 1PX -0.00504 -0.03801 -0.04727 0.01845 -0.02048 23 1PY -0.01703 0.01892 -0.15220 0.01291 0.03322 24 1PZ 0.01339 0.07133 0.15245 -0.04200 0.00355 25 7 H 1S 0.40618 -0.35655 0.14944 0.23600 -0.03143 26 8 H 1S -0.21798 -0.01406 0.67099 -0.05121 -0.00795 27 9 H 1S 0.13209 0.03497 -0.02745 0.00245 0.00100 28 10 C 1S -0.14755 0.45691 -0.08232 -0.35082 0.03836 29 1PX -0.03780 0.11006 -0.01917 -0.12338 0.00273 30 1PY 0.33826 -0.01447 0.10223 -0.02653 -0.00729 31 1PZ 0.06727 -0.03482 0.02539 0.03220 -0.00162 32 11 C 1S -0.04351 0.37695 0.03321 0.45835 -0.01150 33 1PX -0.30677 -0.04661 -0.03459 0.14779 -0.00928 34 1PY 0.22746 0.20000 0.08480 0.10379 -0.01536 35 1PZ 0.14887 0.04672 0.02788 -0.04164 0.00544 36 12 H 1S -0.09991 -0.01388 -0.10831 0.04797 0.11882 37 13 H 1S -0.06117 -0.11718 -0.14033 0.03204 -0.00554 38 14 H 1S 0.34754 -0.17476 0.01409 -0.45344 0.01819 39 15 O 1S -0.00614 0.00075 0.00538 -0.00252 0.01522 40 1PX 0.00863 0.00705 0.00625 0.01418 0.00160 41 1PY -0.03515 -0.01351 0.01175 -0.01816 0.02961 42 1PZ 0.00642 0.00879 0.00629 0.00169 0.08475 43 16 O 1S -0.00257 -0.00169 0.00069 -0.00225 -0.00492 44 1PX -0.01412 -0.00585 0.00172 -0.00803 -0.03463 45 1PY -0.02558 -0.00505 -0.00835 0.00951 -0.02208 46 1PZ -0.02370 -0.00609 -0.00184 0.00105 -0.07219 47 17 S 1S 0.00492 0.00179 0.00037 0.00501 0.00466 48 1PX -0.00347 -0.00457 -0.00239 0.00000 -0.01038 49 1PY -0.01468 -0.00764 0.00914 -0.01267 0.04200 50 1PZ -0.00169 0.00019 -0.00558 -0.00192 0.02591 51 1D 0 0.06500 0.00514 0.09567 -0.10888 0.41653 52 1D+1 -0.13852 -0.04044 0.00994 -0.05650 -0.34840 53 1D-1 -0.00020 -0.04354 0.02706 0.07865 0.77582 54 1D+2 -0.01426 -0.01220 0.05331 -0.07691 -0.02160 55 1D-2 -0.15091 -0.04737 -0.02876 0.06579 0.19996 56 18 H 1S -0.28367 -0.44809 -0.10301 -0.32792 0.01160 57 19 H 1S -0.09194 -0.36137 0.01043 0.35160 -0.02389 56 57 V V Eigenvalues -- 0.23120 0.26578 1 1 C 1S 0.04492 0.00336 2 1PX 0.00403 0.00341 3 1PY -0.03926 0.00244 4 1PZ 0.03682 -0.00118 5 2 C 1S 0.09101 0.02852 6 1PX -0.04136 -0.02314 7 1PY -0.02339 -0.00671 8 1PZ -0.09651 -0.03723 9 3 C 1S 0.00316 0.00346 10 1PX 0.03544 -0.00150 11 1PY 0.00830 -0.00025 12 1PZ 0.00459 0.00218 13 4 C 1S -0.01614 0.00280 14 1PX -0.04861 0.01089 15 1PY -0.03892 0.00559 16 1PZ 0.00425 0.00222 17 5 C 1S -0.08650 0.03906 18 1PX 0.04931 -0.02996 19 1PY 0.07836 -0.01724 20 1PZ 0.03620 -0.03092 21 6 C 1S 0.02562 -0.00610 22 1PX 0.00307 0.00271 23 1PY 0.03834 -0.00449 24 1PZ -0.03937 0.00704 25 7 H 1S 0.02827 -0.00003 26 8 H 1S -0.07082 0.00058 27 9 H 1S -0.07234 -0.01473 28 10 C 1S -0.04889 0.00016 29 1PX -0.01783 0.00064 30 1PY -0.01105 -0.00035 31 1PZ -0.00044 -0.00058 32 11 C 1S 0.08284 -0.00613 33 1PX 0.02005 -0.00086 34 1PY -0.00776 0.00417 35 1PZ -0.00547 -0.00045 36 12 H 1S 0.00381 -0.00788 37 13 H 1S 0.00237 0.00072 38 14 H 1S -0.07385 0.00366 39 15 O 1S 0.01356 0.01768 40 1PX -0.13910 -0.06680 41 1PY 0.12203 0.08096 42 1PZ -0.02883 0.00406 43 16 O 1S 0.00594 -0.13298 44 1PX 0.01887 -0.32477 45 1PY -0.04888 -0.01684 46 1PZ -0.01385 0.11068 47 17 S 1S -0.01992 0.06847 48 1PX 0.01088 -0.24337 49 1PY 0.10788 0.02386 50 1PZ 0.06244 0.04979 51 1D 0 0.67830 -0.24271 52 1D+1 0.30782 -0.46676 53 1D-1 -0.17120 -0.13731 54 1D+2 0.49683 0.64380 55 1D-2 -0.17947 0.26221 56 18 H 1S -0.04187 0.00134 57 19 H 1S 0.05203 -0.00048 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12563 2 1PX 0.00513 1.05471 3 1PY -0.06719 0.00984 1.05586 4 1PZ 0.02369 0.01528 -0.03848 1.03297 5 2 C 1S 0.23707 0.16062 -0.03332 -0.42213 1.09976 6 1PX -0.18518 0.05268 0.04301 0.31808 0.07321 7 1PY 0.03968 0.02076 0.07494 -0.05252 -0.08060 8 1PZ 0.42241 0.32570 -0.07249 -0.54801 0.02979 9 3 C 1S -0.01033 -0.00839 -0.00079 0.02260 0.23902 10 1PX 0.01065 0.00974 -0.00150 -0.03108 -0.31577 11 1PY 0.01089 0.00476 0.00448 -0.02863 -0.29450 12 1PZ 0.00330 0.03729 0.01683 0.00065 0.03865 13 4 C 1S -0.01433 -0.04693 -0.01530 -0.01120 -0.01080 14 1PX 0.00681 0.06707 0.02056 0.03068 -0.00724 15 1PY 0.00745 0.00097 -0.00037 -0.00766 0.01296 16 1PZ -0.00651 -0.03487 -0.00594 -0.00348 0.00167 17 5 C 1S -0.00158 0.01354 -0.01235 0.00532 -0.03833 18 1PX -0.00349 -0.04512 -0.00039 -0.01628 0.01110 19 1PY 0.01241 -0.02882 0.02714 0.00822 0.02416 20 1PZ -0.00176 -0.03612 -0.03018 0.00264 0.01590 21 6 C 1S 0.31985 -0.13822 0.46798 0.14063 0.00281 22 1PX 0.14580 0.75307 0.30434 0.34244 -0.01991 23 1PY -0.46703 0.32040 -0.47684 -0.15493 0.00078 24 1PZ -0.13259 0.34574 -0.11429 0.19720 -0.00162 25 7 H 1S 0.00350 0.00290 0.00102 -0.00537 -0.02043 26 8 H 1S 0.58223 -0.07538 -0.64746 0.43844 -0.02258 27 9 H 1S -0.01747 -0.01017 0.00180 0.02434 0.55324 28 10 C 1S 0.01469 0.00220 -0.00176 -0.02566 -0.01891 29 1PX -0.02855 -0.01180 0.00454 0.04585 0.02281 30 1PY 0.00776 0.01023 0.00030 -0.01058 0.02533 31 1PZ -0.03408 -0.04707 0.00066 0.04146 -0.01582 32 11 C 1S 0.00215 0.00942 0.00146 0.00259 0.01739 33 1PX -0.00358 -0.01783 -0.00385 -0.00725 -0.01034 34 1PY -0.00389 -0.00820 -0.00298 -0.00207 -0.02260 35 1PZ -0.00259 -0.00925 -0.00260 -0.00677 0.00340 36 12 H 1S 0.03711 -0.01999 0.04232 0.00920 0.01366 37 13 H 1S -0.01673 0.00339 -0.02123 -0.00569 0.04401 38 14 H 1S -0.00135 -0.01439 -0.00315 -0.00458 0.00443 39 15 O 1S 0.01255 0.04676 -0.00322 -0.00361 0.07324 40 1PX 0.02740 0.02982 -0.01272 -0.01858 0.25833 41 1PY 0.00511 0.01404 -0.00149 -0.00596 -0.06949 42 1PZ -0.05771 -0.04419 0.00436 0.07231 0.26861 43 16 O 1S 0.00256 0.00648 0.00035 -0.00407 0.00108 44 1PX 0.01214 0.00797 -0.00123 -0.02309 -0.00577 45 1PY -0.00654 -0.03060 -0.00027 0.00043 -0.01005 46 1PZ 0.00310 -0.04700 -0.00431 -0.02119 -0.00187 47 17 S 1S -0.00641 -0.01105 -0.00013 0.00802 0.04157 48 1PX -0.00064 0.04697 0.00443 0.00979 0.02371 49 1PY 0.01557 0.06187 -0.00128 -0.00147 -0.02588 50 1PZ -0.01697 0.11609 0.01769 0.07281 -0.01985 51 1D 0 0.00370 -0.01284 -0.00349 -0.00956 -0.00084 52 1D+1 -0.00835 0.02056 0.00179 0.01934 -0.00141 53 1D-1 0.00134 0.01751 0.00111 0.00129 -0.01515 54 1D+2 0.00560 0.02269 -0.00302 -0.00660 0.00086 55 1D-2 0.00446 0.01804 0.00133 -0.00107 -0.00451 56 18 H 1S -0.00070 0.00494 0.00079 0.00242 -0.00709 57 19 H 1S -0.00635 -0.00222 0.00012 0.01287 0.05509 6 7 8 9 10 6 1PX 0.84700 7 1PY 0.00362 1.02017 8 1PZ -0.08969 0.06257 0.87114 9 3 C 1S 0.33629 0.32387 -0.05651 1.11204 10 1PX -0.31264 -0.37741 0.08455 -0.03086 0.97907 11 1PY -0.39220 -0.27485 0.05327 -0.00968 0.00662 12 1PZ 0.07558 0.04080 0.12363 0.00593 0.00481 13 4 C 1S -0.02079 -0.01989 -0.00397 0.27782 -0.13433 14 1PX -0.00198 -0.02428 -0.00093 0.14695 0.04527 15 1PY 0.03380 0.02176 0.00215 -0.43234 0.18148 16 1PZ 0.00859 0.00898 0.00065 -0.11118 0.08619 17 5 C 1S 0.02295 -0.01795 0.00241 -0.01553 0.00617 18 1PX -0.06303 0.00083 -0.02667 -0.02546 0.00887 19 1PY -0.01890 -0.00492 0.01398 0.01086 0.00839 20 1PZ -0.03347 0.01737 -0.07098 0.01693 -0.00870 21 6 C 1S -0.00708 -0.00216 -0.00751 -0.01596 0.00994 22 1PX 0.01756 -0.01277 0.00577 -0.04305 0.04986 23 1PY -0.00719 0.00497 0.02761 -0.00909 0.00519 24 1PZ 0.01554 -0.02445 0.02530 -0.00756 0.01692 25 7 H 1S -0.01916 -0.01924 0.00393 -0.00947 -0.01557 26 8 H 1S 0.01330 -0.00805 -0.01397 0.02813 -0.03351 27 9 H 1S 0.20313 -0.74574 -0.22086 -0.01914 0.02804 28 10 C 1S -0.01105 0.00072 0.00838 0.33615 0.45702 29 1PX 0.02374 0.02620 -0.00462 -0.48544 -0.41944 30 1PY 0.00239 0.00719 -0.00311 0.13453 0.13660 31 1PZ 0.02048 -0.01952 0.00798 0.15888 0.41847 32 11 C 1S 0.02677 0.02401 -0.00198 -0.01138 0.00095 33 1PX -0.01464 -0.01403 0.00216 -0.00550 0.00207 34 1PY -0.03544 -0.02715 0.00240 0.02816 -0.01838 35 1PZ 0.01394 0.00656 0.00144 0.00606 -0.00349 36 12 H 1S -0.00262 0.00376 0.00191 0.03918 -0.01744 37 13 H 1S -0.02553 0.00542 0.07639 0.00316 -0.00158 38 14 H 1S 0.00350 0.00586 -0.00072 -0.01596 0.00488 39 15 O 1S -0.20536 0.08517 -0.18143 0.00539 0.00006 40 1PX -0.29638 0.19328 -0.40667 -0.06077 0.04720 41 1PY 0.14155 0.07608 0.10581 -0.04774 0.03714 42 1PZ -0.47990 0.18495 -0.26761 0.00624 0.00003 43 16 O 1S 0.00123 0.00129 0.00249 -0.00317 0.00304 44 1PX 0.00589 0.00811 0.00513 -0.00490 0.00598 45 1PY 0.05388 -0.03389 0.04227 0.00191 -0.00621 46 1PZ -0.00395 -0.00242 -0.00221 0.00775 -0.01151 47 17 S 1S -0.06773 0.01377 -0.06390 0.00174 -0.00620 48 1PX -0.01585 0.00231 -0.01262 -0.01687 0.01462 49 1PY -0.05579 0.04960 -0.01889 0.00131 0.01164 50 1PZ 0.03474 -0.00959 0.02645 -0.01350 0.02096 51 1D 0 -0.00675 0.00444 -0.00877 0.00585 -0.00620 52 1D+1 -0.00309 0.00285 -0.00198 0.00129 -0.00134 53 1D-1 0.04387 -0.02259 0.03070 -0.00320 0.00284 54 1D+2 -0.00544 0.00489 -0.00714 -0.01320 0.01375 55 1D-2 -0.01377 0.00838 -0.00591 0.00621 -0.00440 56 18 H 1S -0.01058 -0.01050 0.00010 0.05341 -0.01846 57 19 H 1S 0.06080 0.05134 -0.01378 -0.00492 -0.00609 11 12 13 14 15 11 1PY 0.97447 12 1PZ -0.00754 0.98293 13 4 C 1S 0.43828 0.11147 1.08865 14 1PX 0.22832 0.10070 0.00428 0.92476 15 1PY -0.54743 -0.17470 -0.01120 0.00423 0.94847 16 1PZ -0.19176 0.17863 -0.00734 0.01581 -0.00056 17 5 C 1S -0.01784 -0.00282 0.24086 -0.40872 0.01437 18 1PX -0.04319 -0.01023 0.44797 -0.57987 0.02499 19 1PY 0.01591 -0.00328 -0.01057 0.00624 0.08362 20 1PZ 0.01843 -0.00171 -0.16227 0.27807 -0.01625 21 6 C 1S -0.00143 -0.00841 -0.00162 -0.00044 -0.00072 22 1PX 0.04684 -0.00697 0.00542 -0.00679 -0.01903 23 1PY -0.00105 -0.01109 0.00135 0.00172 -0.00164 24 1PZ 0.02284 0.00555 0.00980 -0.01953 0.00282 25 7 H 1S -0.01356 0.00095 0.05452 0.02765 -0.07039 26 8 H 1S -0.02795 -0.00262 0.00622 -0.00455 -0.00400 27 9 H 1S 0.01800 -0.00950 0.03839 0.01600 -0.04907 28 10 C 1S -0.11955 -0.15118 -0.01087 -0.00606 0.01077 29 1PX 0.13181 0.41613 0.01300 0.00099 -0.02146 30 1PY 0.11283 -0.17920 -0.02703 0.00015 0.02826 31 1PZ -0.17207 0.81024 -0.00149 0.00183 0.00339 32 11 C 1S -0.01760 -0.00208 0.33575 0.27440 0.40928 33 1PX 0.00517 0.00221 -0.29263 0.02295 -0.36802 34 1PY 0.03337 0.01165 -0.43748 -0.36924 -0.35091 35 1PZ 0.00538 0.00504 0.05699 0.31175 -0.02383 36 12 H 1S 0.05006 0.00918 -0.00098 0.00386 0.00963 37 13 H 1S 0.00041 0.00531 0.02673 -0.04005 0.00071 38 14 H 1S -0.02444 -0.00506 -0.00914 0.01475 -0.01737 39 15 O 1S -0.01553 0.01953 -0.00688 0.00452 0.00548 40 1PX 0.05969 -0.03070 -0.01544 0.02239 0.00075 41 1PY 0.04663 -0.02228 -0.01064 0.00793 0.00121 42 1PZ -0.01135 0.01084 -0.01643 0.01019 0.01168 43 16 O 1S 0.00623 -0.00369 0.01133 -0.01786 -0.00172 44 1PX 0.01249 -0.00612 0.03162 -0.04358 -0.00163 45 1PY -0.00253 -0.00514 0.01172 -0.01059 -0.00592 46 1PZ -0.00790 -0.00355 -0.00102 0.00522 0.00185 47 17 S 1S -0.00440 -0.00180 -0.01141 0.01558 0.00017 48 1PX 0.02415 -0.01241 0.02920 -0.04929 -0.00963 49 1PY -0.00338 0.02097 -0.00557 -0.00137 0.01098 50 1PZ -0.00144 0.01777 -0.00728 0.01641 -0.00052 51 1D 0 -0.00642 0.00372 -0.01356 0.02220 0.00072 52 1D+1 -0.00993 0.00599 -0.00619 0.00127 0.00089 53 1D-1 0.00416 -0.00105 -0.00209 0.00232 -0.00135 54 1D+2 0.01380 -0.00426 0.01830 -0.03286 -0.00439 55 1D-2 -0.00851 0.00448 0.00245 -0.01099 0.00350 56 18 H 1S 0.07411 0.01675 -0.00728 -0.02050 0.00273 57 19 H 1S 0.01758 0.00501 -0.01697 -0.01025 0.02266 16 17 18 19 20 16 1PZ 0.94807 17 5 C 1S 0.14697 1.13462 18 1PX 0.30087 -0.05400 1.06509 19 1PY -0.00054 0.03753 -0.01221 1.11799 20 1PZ 0.06395 -0.03894 0.04246 0.04845 1.10516 21 6 C 1S 0.00615 0.23481 -0.05501 -0.33344 0.32482 22 1PX 0.03118 0.04959 0.16594 -0.05030 0.14773 23 1PY 0.01204 0.31462 -0.05293 -0.31866 0.41599 24 1PZ -0.00741 -0.31360 0.11186 0.37601 -0.25348 25 7 H 1S -0.01941 -0.00784 -0.01427 0.00269 0.00619 26 8 H 1S 0.00574 0.04309 -0.00623 -0.05696 0.05852 27 9 H 1S -0.01228 0.01293 0.00073 -0.00328 0.00075 28 10 C 1S 0.00268 0.01772 0.03332 -0.00230 -0.01192 29 1PX -0.00126 -0.02392 -0.04344 0.00079 0.01461 30 1PY 0.00253 0.01099 0.01590 0.00010 -0.00643 31 1PZ 0.01328 0.00163 0.00814 0.00087 -0.00336 32 11 C 1S -0.05575 -0.01654 -0.01398 -0.01661 0.00108 33 1PX 0.31424 0.03466 0.02763 -0.00231 -0.03234 34 1PY -0.02635 -0.00293 0.02209 -0.00147 -0.00117 35 1PZ 0.82692 -0.00122 -0.02503 -0.00405 -0.04597 36 12 H 1S 0.00750 0.53727 -0.23622 0.73776 0.25041 37 13 H 1S 0.00340 -0.01817 0.00116 0.01814 -0.02781 38 14 H 1S -0.00663 0.05289 0.07706 0.00687 -0.02685 39 15 O 1S 0.00148 0.01394 -0.02759 0.00567 -0.02849 40 1PX 0.00504 0.00123 -0.01091 -0.01701 -0.01497 41 1PY -0.00972 -0.01916 0.02166 0.03564 0.04022 42 1PZ 0.01069 -0.02881 0.03427 0.01971 0.04708 43 16 O 1S -0.00546 0.00743 0.00923 -0.00134 -0.01837 44 1PX 0.00928 -0.05621 0.09200 0.04483 0.08293 45 1PY 0.00590 -0.02985 0.03109 -0.01512 0.03945 46 1PZ 0.02070 -0.11895 0.12094 0.06051 0.18028 47 17 S 1S 0.00667 0.06582 -0.10395 -0.05823 -0.13565 48 1PX -0.03271 0.17046 -0.11964 -0.10011 -0.28986 49 1PY -0.00737 0.08338 -0.10074 0.04065 -0.14332 50 1PZ -0.01069 0.32047 -0.40281 -0.19455 -0.47577 51 1D 0 0.00077 0.00378 -0.02650 -0.02063 0.02251 52 1D+1 -0.00585 0.08642 -0.10029 -0.06369 -0.14055 53 1D-1 -0.00727 0.04128 -0.05536 0.00525 -0.06570 54 1D+2 -0.00771 0.03325 -0.00479 -0.03785 -0.07028 55 1D-2 -0.00502 0.03469 -0.03186 -0.00234 -0.06866 56 18 H 1S 0.01034 -0.01897 -0.02586 -0.00057 0.00792 57 19 H 1S 0.00676 0.00420 0.00589 -0.00172 -0.00241 21 22 23 24 25 21 6 C 1S 1.11020 22 1PX -0.02815 0.97543 23 1PY 0.01794 -0.01625 0.95555 24 1PZ 0.07412 -0.03613 0.03687 1.02086 25 7 H 1S -0.00125 0.00393 -0.00074 0.00283 0.84098 26 8 H 1S -0.01570 -0.01231 0.00427 0.00814 -0.00257 27 9 H 1S 0.03434 0.01735 -0.04386 -0.00991 0.01862 28 10 C 1S 0.00387 0.00556 0.00256 -0.00057 0.55635 29 1PX -0.00735 -0.02233 -0.00535 -0.00472 0.18614 30 1PY 0.00284 0.00601 0.00152 0.00081 -0.76580 31 1PZ -0.00186 -0.03550 -0.00856 -0.01494 -0.17972 32 11 C 1S 0.01531 -0.00384 0.01519 -0.02157 0.00550 33 1PX -0.02750 -0.00399 -0.03100 0.03273 0.00635 34 1PY -0.00827 0.01009 -0.00683 0.01500 0.00059 35 1PZ -0.03759 -0.03845 -0.05080 0.03390 0.00037 36 12 H 1S -0.00081 0.00295 0.00800 -0.00032 0.00869 37 13 H 1S 0.58248 -0.33629 0.19504 0.68545 0.00014 38 14 H 1S -0.00382 0.00309 -0.00343 0.00765 -0.00200 39 15 O 1S -0.00800 0.01779 0.00274 0.01874 0.00033 40 1PX 0.00133 0.04379 0.02108 0.01614 0.00685 41 1PY -0.01600 -0.01941 -0.01070 0.00831 0.00421 42 1PZ -0.02594 0.10134 0.01121 0.06708 0.00181 43 16 O 1S -0.00347 -0.00070 -0.00297 0.00322 0.00044 44 1PX -0.01836 -0.00679 -0.01570 0.01498 0.00103 45 1PY 0.01275 -0.01369 0.00210 -0.02235 -0.00132 46 1PZ -0.00547 0.01584 0.00423 0.00598 -0.00085 47 17 S 1S 0.01211 0.03724 0.02123 0.00175 -0.00040 48 1PX -0.00140 0.00261 -0.00721 0.01037 0.00146 49 1PY -0.01689 0.03163 0.00437 0.04692 0.00153 50 1PZ 0.00515 -0.04699 -0.01761 -0.01918 -0.00051 51 1D 0 0.01420 -0.00374 0.01837 -0.02751 -0.00029 52 1D+1 0.00282 -0.00752 0.00115 -0.00951 -0.00114 53 1D-1 -0.00795 -0.01701 -0.01199 0.00521 0.00001 54 1D+2 -0.00209 -0.00773 -0.00252 0.00118 0.00084 55 1D-2 -0.00738 -0.00018 -0.00700 0.01246 -0.00073 56 18 H 1S 0.00196 0.00106 0.00161 -0.00292 0.00704 57 19 H 1S -0.00132 -0.01151 -0.00149 -0.00393 0.00407 26 27 28 29 30 26 8 H 1S 0.83076 27 9 H 1S -0.00864 0.85079 28 10 C 1S -0.00286 -0.00802 1.12109 29 1PX 0.00754 0.00635 0.06237 1.04333 30 1PY -0.00106 -0.00841 -0.01791 0.03475 1.14201 31 1PZ 0.00834 0.00606 -0.02178 -0.00091 0.01049 32 11 C 1S 0.00395 -0.00726 -0.01580 -0.00628 -0.01388 33 1PX -0.00530 0.00352 -0.01509 -0.03506 0.00096 34 1PY -0.00266 0.01006 0.00610 0.00577 -0.00323 35 1PZ -0.00634 -0.00124 0.00164 -0.05007 0.03714 36 12 H 1S -0.00843 0.00800 -0.00554 0.00660 -0.00396 37 13 H 1S -0.00792 -0.01314 0.00373 -0.00594 0.00176 38 14 H 1S 0.00049 -0.00272 0.00050 -0.00140 0.01049 39 15 O 1S 0.00885 -0.01115 0.00597 -0.00134 -0.00336 40 1PX 0.02125 -0.00133 0.01716 0.00282 -0.01039 41 1PY -0.00317 0.00383 0.00404 -0.00033 -0.00243 42 1PZ 0.03401 -0.01660 0.01623 -0.00330 -0.00851 43 16 O 1S -0.00156 0.00244 0.00114 -0.00165 0.00003 44 1PX -0.00652 -0.01155 0.00243 -0.00409 0.00037 45 1PY -0.00248 0.04103 -0.00286 -0.00227 0.00430 46 1PZ -0.00061 -0.00426 -0.00097 0.00218 0.00005 47 17 S 1S 0.01048 0.01480 0.00238 0.00073 -0.00118 48 1PX 0.00026 0.03129 0.00540 -0.00729 0.00025 49 1PY -0.00276 -0.09525 0.00446 0.00031 -0.00609 50 1PZ 0.00628 0.01275 0.00016 -0.00505 0.00213 51 1D 0 0.00329 -0.01274 -0.00127 0.00305 -0.00065 52 1D+1 0.00344 -0.00366 -0.00001 0.00025 0.00062 53 1D-1 -0.00440 0.01571 -0.00179 -0.00042 0.00152 54 1D+2 -0.00118 -0.00292 0.00305 -0.00347 -0.00022 55 1D-2 -0.00142 -0.02639 0.00071 -0.00006 -0.00021 56 18 H 1S -0.00007 0.00905 0.00615 0.00313 0.00350 57 19 H 1S 0.00692 0.00120 0.55445 0.58594 0.55235 31 32 33 34 35 31 1PZ 1.01356 32 11 C 1S 0.00363 1.12113 33 1PX -0.08205 0.03554 1.11269 34 1PY 0.02495 0.05464 -0.05111 1.07475 35 1PZ -0.21219 -0.00876 -0.02652 0.01986 1.07556 36 12 H 1S -0.00242 -0.01017 -0.00119 0.01311 -0.00988 37 13 H 1S -0.00493 -0.00349 0.01096 0.00178 0.01544 38 14 H 1S 0.00135 0.55447 0.75113 -0.03177 -0.29517 39 15 O 1S 0.02319 0.00268 -0.00050 -0.00453 0.00528 40 1PX 0.09212 0.00015 0.00603 -0.00287 0.01941 41 1PY 0.02259 -0.00222 0.00356 -0.00004 0.00615 42 1PZ 0.05801 0.00289 -0.01000 -0.00230 -0.01942 43 16 O 1S 0.00109 -0.00105 0.00000 0.00235 -0.00626 44 1PX -0.00214 -0.00718 -0.00963 0.01459 -0.04960 45 1PY -0.01942 -0.00173 -0.00188 0.00431 -0.01046 46 1PZ -0.00084 -0.00596 -0.01022 0.01043 -0.03836 47 17 S 1S 0.01442 0.00619 0.00351 -0.01053 0.02718 48 1PX 0.00882 0.00495 0.01030 -0.00604 0.02622 49 1PY 0.01937 0.00232 0.00272 -0.00644 0.01316 50 1PZ -0.00973 0.01700 0.02428 -0.02933 0.10490 51 1D 0 0.00108 0.00254 -0.00226 -0.00292 0.00401 52 1D+1 -0.00048 0.00472 0.00883 -0.00854 0.03140 53 1D-1 -0.00781 0.00026 0.00513 -0.00271 0.01382 54 1D+2 0.00481 -0.00164 0.00280 0.00427 -0.00513 55 1D-2 0.00067 0.00079 0.00195 -0.00176 0.00366 56 18 H 1S -0.00190 0.55666 -0.28598 0.72616 0.20802 57 19 H 1S -0.07597 0.00115 0.00437 -0.00982 -0.00208 36 37 38 39 40 36 12 H 1S 0.81845 37 13 H 1S -0.01285 0.84567 38 14 H 1S 0.00644 0.00609 0.83498 39 15 O 1S 0.01094 0.00783 -0.00067 1.87986 40 1PX -0.00939 0.00554 -0.00421 -0.07736 1.57594 41 1PY 0.04237 0.00480 -0.00176 -0.10293 0.21755 42 1PZ 0.01750 -0.00220 -0.00083 -0.18458 -0.22215 43 16 O 1S -0.00098 0.00320 0.00215 0.01476 0.04321 44 1PX 0.00410 0.00262 0.00783 0.00203 0.12791 45 1PY -0.02354 -0.00951 0.00197 0.11253 -0.09538 46 1PZ 0.00232 -0.00928 0.00234 -0.00679 -0.03456 47 17 S 1S 0.00068 0.00526 -0.00292 0.00565 -0.12672 48 1PX -0.01915 0.01999 0.00292 0.08233 0.08987 49 1PY 0.03765 0.01556 -0.00022 -0.23738 0.31265 50 1PZ -0.00569 0.02848 -0.00807 -0.00927 -0.01502 51 1D 0 -0.00268 -0.00726 -0.00306 -0.02626 0.01611 52 1D+1 -0.01374 0.00349 -0.00156 -0.01049 -0.04885 53 1D-1 0.01806 0.00540 -0.00062 0.04006 -0.01071 54 1D+2 -0.02511 0.00732 0.00373 -0.01219 0.16565 55 1D-2 0.00202 0.00702 0.00131 -0.04561 0.02622 56 18 H 1S 0.01697 -0.00190 0.00820 -0.00091 0.00174 57 19 H 1S -0.00231 -0.00029 0.03267 -0.00043 -0.01554 41 42 43 44 45 41 1PY 1.54742 42 1PZ -0.03533 1.56969 43 16 O 1S 0.04864 -0.02251 1.88294 44 1PX -0.00037 -0.10746 -0.25858 1.34708 45 1PY 0.20738 0.10833 -0.02051 0.01224 1.68038 46 1PZ -0.04939 -0.04361 0.08269 0.09074 -0.00798 47 17 S 1S 0.11399 0.03372 0.07828 0.24603 -0.04087 48 1PX 0.32742 0.01477 -0.33574 -0.59942 -0.12548 49 1PY -0.56787 -0.21046 -0.04047 -0.21056 0.52344 50 1PZ -0.00077 0.22519 0.11757 0.45236 0.05951 51 1D 0 -0.13997 -0.05789 -0.03058 -0.05228 -0.08560 52 1D+1 -0.06834 0.06677 -0.03723 -0.21349 -0.06366 53 1D-1 0.07881 -0.06315 0.00141 -0.01244 0.09784 54 1D+2 0.02568 -0.07348 0.05898 0.17365 0.03908 55 1D-2 -0.25249 -0.07528 0.00295 0.01821 -0.35751 56 18 H 1S 0.00080 -0.00240 -0.00019 -0.00252 0.00004 57 19 H 1S -0.00934 -0.00417 -0.00107 -0.00208 0.00250 46 47 48 49 50 46 1PZ 1.74872 47 17 S 1S 0.00582 1.85332 48 1PX 0.36395 0.08953 0.74006 49 1PY 0.08846 0.17668 0.03339 0.81343 50 1PZ 0.24881 -0.26414 0.00721 -0.09410 1.04203 51 1D 0 0.19187 0.06222 0.06802 0.08951 -0.02555 52 1D+1 -0.24714 -0.00668 0.09214 0.03717 0.00664 53 1D-1 -0.06451 -0.04239 0.02096 0.00422 0.06068 54 1D+2 -0.20772 -0.07106 -0.13209 0.00177 0.10460 55 1D-2 -0.02660 0.04250 -0.01955 0.01598 0.00886 56 18 H 1S -0.00202 0.00128 0.00216 -0.00070 0.00397 57 19 H 1S 0.00245 0.00050 -0.00482 -0.00315 -0.00232 51 52 53 54 55 51 1D 0 0.04943 52 1D+1 -0.00709 0.09374 53 1D-1 -0.01778 0.01245 0.02413 54 1D+2 -0.03669 0.00025 0.01707 0.08250 55 1D-2 0.03673 0.02867 -0.02451 0.00259 0.11417 56 18 H 1S 0.00088 0.00051 0.00050 -0.00014 -0.00092 57 19 H 1S 0.00140 0.00121 -0.00002 -0.00307 0.00100 56 57 56 18 H 1S 0.83813 57 19 H 1S -0.00226 0.84069 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12563 2 1PX 0.00000 1.05471 3 1PY 0.00000 0.00000 1.05586 4 1PZ 0.00000 0.00000 0.00000 1.03297 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09976 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84700 7 1PY 0.00000 1.02017 8 1PZ 0.00000 0.00000 0.87114 9 3 C 1S 0.00000 0.00000 0.00000 1.11204 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97907 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97447 12 1PZ 0.00000 0.98293 13 4 C 1S 0.00000 0.00000 1.08865 14 1PX 0.00000 0.00000 0.00000 0.92476 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94847 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94807 17 5 C 1S 0.00000 1.13462 18 1PX 0.00000 0.00000 1.06509 19 1PY 0.00000 0.00000 0.00000 1.11799 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10516 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11020 22 1PX 0.00000 0.97543 23 1PY 0.00000 0.00000 0.95555 24 1PZ 0.00000 0.00000 0.00000 1.02086 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84098 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83076 27 9 H 1S 0.00000 0.85079 28 10 C 1S 0.00000 0.00000 1.12109 29 1PX 0.00000 0.00000 0.00000 1.04333 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14201 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01356 32 11 C 1S 0.00000 1.12113 33 1PX 0.00000 0.00000 1.11269 34 1PY 0.00000 0.00000 0.00000 1.07475 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07556 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.81845 37 13 H 1S 0.00000 0.84567 38 14 H 1S 0.00000 0.00000 0.83498 39 15 O 1S 0.00000 0.00000 0.00000 1.87986 40 1PX 0.00000 0.00000 0.00000 0.00000 1.57594 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.54742 42 1PZ 0.00000 1.56969 43 16 O 1S 0.00000 0.00000 1.88294 44 1PX 0.00000 0.00000 0.00000 1.34708 45 1PY 0.00000 0.00000 0.00000 0.00000 1.68038 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.74872 47 17 S 1S 0.00000 1.85332 48 1PX 0.00000 0.00000 0.74006 49 1PY 0.00000 0.00000 0.00000 0.81343 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.04203 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.04943 52 1D+1 0.00000 0.09374 53 1D-1 0.00000 0.00000 0.02413 54 1D+2 0.00000 0.00000 0.00000 0.08250 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.11417 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 0.83813 57 19 H 1S 0.00000 0.84069 Gross orbital populations: 1 1 1 C 1S 1.12563 2 1PX 1.05471 3 1PY 1.05586 4 1PZ 1.03297 5 2 C 1S 1.09976 6 1PX 0.84700 7 1PY 1.02017 8 1PZ 0.87114 9 3 C 1S 1.11204 10 1PX 0.97907 11 1PY 0.97447 12 1PZ 0.98293 13 4 C 1S 1.08865 14 1PX 0.92476 15 1PY 0.94847 16 1PZ 0.94807 17 5 C 1S 1.13462 18 1PX 1.06509 19 1PY 1.11799 20 1PZ 1.10516 21 6 C 1S 1.11020 22 1PX 0.97543 23 1PY 0.95555 24 1PZ 1.02086 25 7 H 1S 0.84098 26 8 H 1S 0.83076 27 9 H 1S 0.85079 28 10 C 1S 1.12109 29 1PX 1.04333 30 1PY 1.14201 31 1PZ 1.01356 32 11 C 1S 1.12113 33 1PX 1.11269 34 1PY 1.07475 35 1PZ 1.07556 36 12 H 1S 0.81845 37 13 H 1S 0.84567 38 14 H 1S 0.83498 39 15 O 1S 1.87986 40 1PX 1.57594 41 1PY 1.54742 42 1PZ 1.56969 43 16 O 1S 1.88294 44 1PX 1.34708 45 1PY 1.68038 46 1PZ 1.74872 47 17 S 1S 1.85332 48 1PX 0.74006 49 1PY 0.81343 50 1PZ 1.04203 51 1D 0 0.04943 52 1D+1 0.09374 53 1D-1 0.02413 54 1D+2 0.08250 55 1D-2 0.11417 56 18 H 1S 0.83813 57 19 H 1S 0.84069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269171 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838078 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048506 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422858 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062043 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.840985 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830761 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.319987 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384128 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818447 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845669 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834982 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572907 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659118 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838126 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.840688 Mulliken charges: 1 1 C -0.269171 2 C 0.161922 3 C -0.048506 4 C 0.090051 5 C -0.422858 6 C -0.062043 7 H 0.159015 8 H 0.169239 9 H 0.149208 10 C -0.319987 11 C -0.384128 12 H 0.181553 13 H 0.154331 14 H 0.165018 15 O -0.572907 16 O -0.659118 17 S 1.187193 18 H 0.161874 19 H 0.159312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099932 2 C 0.311130 3 C -0.048506 4 C 0.090051 5 C -0.241305 6 C 0.092287 10 C -0.001659 11 C -0.057235 15 O -0.572907 16 O -0.659118 17 S 1.187193 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6798 Y= 1.0858 Z= 0.5267 Tot= 3.8726 N-N= 3.511738647004D+02 E-N=-6.303180074983D+02 KE=-3.450137488390D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174528 -0.998869 2 O -1.114165 -0.984180 3 O -1.041109 -0.954152 4 O -1.010752 -0.992523 5 O -0.992460 -0.951952 6 O -0.904433 -0.877251 7 O -0.867467 -0.847380 8 O -0.801890 -0.734895 9 O -0.784104 -0.743132 10 O -0.712937 -0.711400 11 O -0.646226 -0.616849 12 O -0.640343 -0.558887 13 O -0.613167 -0.600642 14 O -0.600919 -0.537824 15 O -0.560755 -0.515342 16 O -0.549541 -0.450930 17 O -0.531068 -0.498978 18 O -0.525146 -0.499891 19 O -0.509946 -0.482195 20 O -0.484439 -0.402333 21 O -0.478045 -0.417314 22 O -0.474190 -0.393821 23 O -0.455944 -0.424797 24 O -0.436662 -0.417009 25 O -0.410876 -0.335303 26 O -0.400344 -0.293957 27 O -0.386195 -0.371327 28 O -0.366421 -0.359737 29 O -0.324180 -0.277817 30 V -0.011854 -0.278360 31 V -0.003015 -0.160080 32 V 0.013912 -0.209967 33 V 0.030766 -0.193797 34 V 0.046092 -0.141019 35 V 0.055481 -0.241741 36 V 0.111753 -0.212599 37 V 0.114670 -0.157891 38 V 0.126395 -0.216737 39 V 0.131042 -0.219389 40 V 0.135315 -0.214505 41 V 0.146370 -0.230087 42 V 0.184427 -0.243679 43 V 0.188305 -0.242818 44 V 0.194498 -0.178807 45 V 0.198028 -0.201187 46 V 0.202576 -0.146667 47 V 0.204927 -0.167530 48 V 0.205649 -0.227103 49 V 0.208905 -0.166612 50 V 0.211215 -0.218888 51 V 0.213726 -0.220990 52 V 0.215731 -0.260662 53 V 0.217627 -0.247156 54 V 0.226179 -0.246895 55 V 0.226772 -0.129020 56 V 0.231196 -0.117465 57 V 0.265776 -0.035470 Total kinetic energy from orbitals=-3.450137488390D+01 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 -0.000026703 0.000023018 -0.000040582 2 6 -0.000001209 0.000035135 -0.000051192 3 6 0.000120719 -0.000035843 -0.000029916 4 6 0.000027253 0.000005423 -0.000028413 5 6 0.000000063 0.000017907 -0.000030371 6 6 0.000004437 0.000003986 -0.000028264 7 1 -0.000007577 0.000004886 0.000017556 8 1 -0.000003973 0.000005165 -0.000006532 9 1 -0.000003386 0.000006411 -0.000004333 10 6 -0.000065723 -0.000020588 0.000143998 11 6 0.000016075 -0.000008800 -0.000041124 12 1 0.000002543 -0.000000182 -0.000003513 13 1 0.000000543 0.000000547 -0.000002525 14 1 -0.000006813 -0.000003230 0.000000040 15 8 0.000015977 0.000099530 -0.000046761 16 8 0.000183190 -0.000084571 0.000051573 17 16 -0.000237069 -0.000029038 0.000089073 18 1 0.000003488 -0.000001554 -0.000006475 19 1 -0.000021836 -0.000018203 0.000017761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237069 RMS 0.000055751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148620 RMS 0.000049518 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11758 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28036 0.28971 0.29901 Eigenvalues --- 0.31070 0.32000 0.32804 0.33168 0.34151 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58791 Eigenvalues --- 0.93168 RFO step: Lambda=-1.06380246D-05 EMin= 8.47247990D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00590387 RMS(Int)= 0.00001350 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00045 -0.00045 2.89113 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84732 0.00006 0.00000 0.00035 0.00035 2.84766 R10 2.52446 0.00000 0.00000 -0.00001 -0.00001 2.52445 R11 2.82269 -0.00005 0.00000 -0.00003 -0.00003 2.82266 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08757 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04367 -0.00001 0.00000 -0.00004 -0.00004 2.04364 R16 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04058 0.00000 0.00000 -0.00001 -0.00001 2.04057 R19 3.20778 -0.00004 0.00000 -0.00014 -0.00014 3.20764 R20 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 A1 2.00922 0.00002 0.00000 0.00000 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00003 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89576 -0.00005 0.00000 -0.00107 -0.00107 1.89470 A5 2.00570 0.00001 0.00000 0.00018 0.00018 2.00589 A6 1.90071 -0.00006 0.00000 0.00016 0.00016 1.90087 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00010 1.99724 A8 1.85084 0.00012 0.00000 0.00086 0.00086 1.85170 A9 1.80303 0.00001 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19249 0.00002 0.00000 0.00028 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 -0.00001 1.96562 A14 2.17960 -0.00004 0.00000 -0.00021 -0.00020 2.17940 A15 2.13791 0.00007 0.00000 0.00022 0.00023 2.13814 A16 1.93856 -0.00002 0.00000 0.00029 0.00029 1.93885 A17 1.98340 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79788 0.00010 0.00000 0.00121 0.00121 1.79908 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82426 -0.00010 0.00000 -0.00163 -0.00163 1.82263 A21 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92561 A22 2.02687 0.00001 0.00000 -0.00009 -0.00010 2.02677 A23 2.18578 0.00000 0.00000 0.00001 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15400 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A26 2.15708 -0.00001 0.00000 -0.00004 -0.00004 2.15705 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A29 2.15860 0.00001 0.00000 0.00005 0.00005 2.15864 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 2.04201 -0.00004 0.00000 0.00016 0.00015 2.04215 A32 1.68883 0.00004 0.00000 -0.00031 -0.00032 1.68851 A33 1.86224 -0.00009 0.00000 -0.00073 -0.00073 1.86151 A34 1.94746 -0.00002 0.00000 -0.00110 -0.00110 1.94636 D1 0.91233 0.00002 0.00000 -0.00117 -0.00118 0.91115 D2 -3.10827 -0.00003 0.00000 -0.00211 -0.00211 -3.11038 D3 -1.09595 -0.00006 0.00000 -0.00171 -0.00170 -1.09765 D4 -2.26021 0.00004 0.00000 0.00111 0.00111 -2.25910 D5 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00255 D6 2.01470 -0.00004 0.00000 0.00058 0.00058 2.01528 D7 -0.00334 0.00002 0.00000 0.00410 0.00409 0.00076 D8 3.09973 0.00001 0.00000 0.00155 0.00155 3.10129 D9 -3.11162 0.00000 0.00000 0.00164 0.00164 -3.10998 D10 -0.00855 -0.00001 0.00000 -0.00090 -0.00090 -0.00945 D11 -0.93131 -0.00006 0.00000 -0.00548 -0.00548 -0.93679 D12 2.20986 -0.00007 0.00000 -0.00764 -0.00764 2.20223 D13 3.08468 -0.00002 0.00000 -0.00471 -0.00471 3.07997 D14 -0.05734 -0.00003 0.00000 -0.00687 -0.00687 -0.06420 D15 1.10917 -0.00010 0.00000 -0.00537 -0.00537 1.10380 D16 -2.03284 -0.00010 0.00000 -0.00753 -0.00753 -2.04037 D17 0.93861 -0.00003 0.00000 -0.00592 -0.00592 0.93269 D18 -1.09855 0.00000 0.00000 -0.00521 -0.00521 -1.10376 D19 3.07819 -0.00005 0.00000 -0.00555 -0.00555 3.07265 D20 0.08713 0.00007 0.00000 0.00783 0.00783 0.09496 D21 -3.04453 0.00005 0.00000 0.00537 0.00537 -3.03917 D22 -3.05403 0.00008 0.00000 0.01008 0.01008 -3.04395 D23 0.09750 0.00006 0.00000 0.00761 0.00761 0.10511 D24 0.00512 -0.00001 0.00000 0.00087 0.00087 0.00599 D25 -3.13742 0.00002 0.00000 0.00167 0.00167 -3.13575 D26 -3.13695 -0.00001 0.00000 -0.00160 -0.00160 -3.13855 D27 0.00370 0.00001 0.00000 -0.00080 -0.00080 0.00290 D28 0.80419 -0.00003 0.00000 -0.00500 -0.00500 0.79919 D29 3.05966 -0.00004 0.00000 -0.00452 -0.00452 3.05515 D30 -1.14006 0.00003 0.00000 -0.00386 -0.00386 -1.14392 D31 -2.34706 -0.00002 0.00000 -0.00260 -0.00260 -2.34967 D32 -0.09159 -0.00002 0.00000 -0.00212 -0.00212 -0.09371 D33 1.99187 0.00005 0.00000 -0.00147 -0.00146 1.99041 D34 -0.00160 0.00001 0.00000 0.00140 0.00140 -0.00020 D35 -3.13500 0.00001 0.00000 0.00123 0.00123 -3.13377 D36 -3.13232 -0.00001 0.00000 -0.00130 -0.00130 -3.13362 D37 0.01746 -0.00001 0.00000 -0.00147 -0.00147 0.01599 D38 -0.88484 -0.00003 0.00000 -0.00163 -0.00163 -0.88647 D39 2.29259 -0.00002 0.00000 0.00073 0.00073 2.29332 D40 3.14023 -0.00003 0.00000 -0.00207 -0.00207 3.13816 D41 0.03447 -0.00002 0.00000 0.00029 0.00029 0.03476 D42 1.04249 0.00003 0.00000 -0.00094 -0.00095 1.04155 D43 -2.06327 0.00004 0.00000 0.00142 0.00142 -2.06185 D44 1.03043 -0.00009 0.00000 -0.00498 -0.00498 1.02545 D45 3.03718 -0.00012 0.00000 -0.00649 -0.00649 3.03069 D46 -0.99712 -0.00007 0.00000 -0.00516 -0.00516 -1.00228 D47 1.00963 -0.00010 0.00000 -0.00667 -0.00667 1.00296 D48 -3.12976 -0.00002 0.00000 -0.00427 -0.00427 -3.13404 D49 -1.12301 -0.00005 0.00000 -0.00578 -0.00578 -1.12880 D50 0.05181 0.00006 0.00000 0.00772 0.00772 0.05953 D51 -1.88519 0.00015 0.00000 0.00899 0.00899 -1.87619 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022967 0.001800 NO RMS Displacement 0.005902 0.001200 NO Predicted change in Energy=-5.324858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156129 0.913043 -0.004670 2 6 0 0.414181 0.996022 -1.397842 3 6 0 1.507660 2.065933 -1.413427 4 6 0 1.019523 3.367417 -0.890217 5 6 0 -0.385668 3.285526 -0.352133 6 6 0 -0.559078 2.083282 0.517140 7 1 0 3.058875 0.855422 -2.227174 8 1 0 -0.234346 -0.051629 0.474464 9 1 0 0.716878 0.024857 -1.837201 10 6 0 2.742393 1.818394 -1.850278 11 6 0 1.722647 4.503283 -0.891645 12 1 0 -0.734582 4.221393 0.119849 13 1 0 -1.024351 2.207865 1.488036 14 1 0 2.728220 4.580789 -1.280010 15 8 0 -0.616532 1.462791 -2.299413 16 8 0 -2.767710 2.658860 -1.429334 17 16 0 -1.406993 2.906645 -1.885085 18 1 0 1.350911 5.438177 -0.499464 19 1 0 3.531389 2.558056 -1.865137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507669 0.000000 3 C 2.466160 1.529919 0.000000 4 C 2.861870 2.499527 1.485223 0.000000 5 C 2.408753 2.641040 2.489667 1.506918 0.000000 6 C 1.343173 2.407597 2.828214 2.474194 1.493686 7 H 3.908848 2.775242 2.129269 3.500932 4.613682 8 H 1.079944 2.241358 3.329082 3.889012 3.441331 9 H 2.215668 1.108073 2.229555 3.487274 3.748733 10 C 3.553500 2.510293 1.332922 2.507882 3.765858 11 C 4.148053 3.777460 2.501830 1.335881 2.493792 12 H 3.360847 3.745138 3.467650 2.196906 1.104697 13 H 2.158366 3.444739 3.853532 3.343362 2.226093 14 H 4.837181 4.268397 2.798583 2.131632 3.497851 15 O 2.404171 1.446746 2.379274 2.879255 2.677230 16 O 3.449333 3.590327 4.316319 3.890480 2.688344 17 S 3.012485 2.684131 3.069928 2.662715 1.880584 18 H 4.795083 4.627881 3.497417 2.133202 2.769714 19 H 4.445807 3.517855 2.131128 2.813362 4.261659 6 7 8 9 10 6 C 0.000000 7 H 4.704092 0.000000 8 H 2.159888 4.355099 0.000000 9 H 3.377588 2.515326 2.500894 0.000000 10 C 4.071185 1.081446 4.214545 2.705487 0.000000 11 C 3.612111 4.108045 5.142305 4.686358 3.027787 12 H 2.181779 5.588255 4.316793 4.852597 4.663171 13 H 1.083807 5.683715 2.599374 4.342189 5.048207 14 H 4.502623 3.858084 5.771851 5.011235 2.820679 15 O 2.884663 3.725954 3.183383 2.014765 3.407427 16 O 2.999684 6.151262 4.170027 4.387105 5.589706 17 S 2.677232 4.926308 3.961559 3.580199 4.289861 18 H 3.992099 5.186884 5.796511 5.612092 4.106549 19 H 4.757371 1.803692 5.144410 3.786734 1.081589 11 12 13 14 15 11 C 0.000000 12 H 2.672182 0.000000 13 H 4.298584 2.451570 0.000000 14 H 1.080746 3.752302 5.232078 0.000000 15 O 4.086339 3.671056 3.881523 4.684918 0.000000 16 O 4.884087 2.995844 3.428373 5.824204 2.610591 17 S 3.651140 2.490072 3.465927 4.502095 1.697412 18 H 1.079823 2.492668 4.475147 1.800374 4.786893 19 H 2.828983 4.990529 5.667555 2.253642 4.312013 16 17 18 19 16 O 0.000000 17 S 1.456248 0.000000 18 H 5.054927 3.991820 0.000000 19 H 6.314961 4.950710 3.861948 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173972 -1.345271 1.354256 2 6 0 0.399184 -1.459301 -0.035548 3 6 0 1.523422 -0.432371 -0.184383 4 6 0 1.073216 0.939303 0.164489 5 6 0 -0.334024 0.968151 0.702676 6 6 0 -0.542855 -0.106329 1.719032 7 1 0 3.039046 -1.782063 -0.828590 8 1 0 -0.280532 -2.237369 1.953493 9 1 0 0.673627 -2.487382 -0.344668 10 6 0 2.750616 -0.769768 -0.580412 11 6 0 1.809182 2.044707 0.019529 12 1 0 -0.655710 1.966788 1.048505 13 1 0 -1.004760 0.155904 2.663763 14 1 0 2.816775 2.042373 -0.371322 15 8 0 -0.617039 -1.083239 -0.994162 16 8 0 -2.732820 0.276730 -0.294776 17 16 0 -1.365234 0.424229 -0.772909 18 1 0 1.464694 3.032738 0.286251 19 1 0 3.560865 -0.061301 -0.687217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6620087 0.9798680 0.8647270 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 351.2050149957 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000776 -0.000006 -0.000025 Ang= -0.09 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) = -0.340830765056E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 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 0.000155147 0.000045016 0.000128705 2 6 -0.000148497 -0.000105573 -0.000101061 3 6 -0.000008455 0.000040259 -0.000109184 4 6 -0.000014635 0.000026495 0.000231616 5 6 0.000124554 0.000117592 -0.000089772 6 6 -0.000141459 -0.000105751 -0.000027822 7 1 -0.000001619 0.000005400 -0.000015015 8 1 -0.000024379 0.000000591 -0.000006552 9 1 -0.000030391 -0.000001449 -0.000018114 10 6 0.000078064 -0.000041672 0.000109680 11 6 -0.000040757 0.000013254 -0.000063124 12 1 0.000043769 0.000005325 0.000005117 13 1 0.000021316 -0.000002306 0.000011514 14 1 -0.000009104 0.000000216 -0.000021346 15 8 0.000080201 0.000111463 -0.000024816 16 8 -0.000022912 -0.000015194 0.000029179 17 16 -0.000058540 -0.000091700 -0.000024422 18 1 -0.000000158 -0.000000011 -0.000012818 19 1 -0.000002145 -0.000001956 -0.000001766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231616 RMS 0.000071111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086628 RMS 0.000028673 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.35D-06 DEPred=-5.32D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 5.0454D-01 9.7501D-02 Trust test= 1.38D+00 RLast= 3.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00404 0.01176 0.01320 0.01452 0.01778 Eigenvalues --- 0.01972 0.02090 0.02937 0.02943 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08048 0.08221 0.10618 0.11729 0.12418 Eigenvalues --- 0.14083 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.18170 0.20772 0.21709 Eigenvalues --- 0.24998 0.25032 0.28142 0.29061 0.30018 Eigenvalues --- 0.31328 0.32304 0.32805 0.33168 0.34249 Eigenvalues --- 0.35538 0.35802 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37185 0.51683 0.58137 0.59156 Eigenvalues --- 0.93457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.48734984D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61457 -0.61457 Iteration 1 RMS(Cart)= 0.00701157 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00000 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00002 2.04078 R4 2.89113 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00005 -0.00015 0.00018 0.00003 2.51889 R9 2.84766 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82266 0.00008 -0.00002 0.00048 0.00045 2.82311 R12 2.08757 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00028 0.00018 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R16 2.04391 0.00000 -0.00005 0.00001 -0.00004 2.04386 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04054 R19 3.20764 -0.00004 -0.00008 -0.00022 -0.00030 3.20734 R20 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07898 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89470 -0.00006 -0.00066 -0.00126 -0.00192 1.89277 A5 2.00589 0.00001 0.00011 0.00022 0.00033 2.00622 A6 1.90087 0.00002 0.00010 0.00105 0.00115 1.90201 A7 1.99724 0.00002 -0.00006 0.00037 0.00031 1.99755 A8 1.85170 0.00001 0.00053 -0.00002 0.00051 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A10 1.95446 0.00000 -0.00022 -0.00026 -0.00049 1.95396 A11 2.13595 0.00000 0.00004 0.00018 0.00022 2.13618 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00012 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93885 0.00000 0.00018 0.00039 0.00057 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00042 1.98303 A18 1.79908 0.00004 0.00074 0.00038 0.00112 1.80020 A19 1.97856 0.00001 0.00008 0.00024 0.00032 1.97889 A20 1.82263 -0.00004 -0.00100 -0.00084 -0.00184 1.82079 A21 1.92561 0.00002 -0.00007 0.00025 0.00019 1.92580 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02673 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A26 2.15705 0.00000 -0.00002 0.00000 -0.00003 2.15702 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 2.04215 0.00001 0.00009 0.00044 0.00051 2.04267 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.86151 0.00000 -0.00045 0.00010 -0.00035 1.86116 A34 1.94636 0.00001 -0.00068 0.00019 -0.00048 1.94587 D1 0.91115 0.00003 -0.00072 0.00197 0.00125 0.91240 D2 -3.11038 0.00002 -0.00130 0.00155 0.00025 -3.11014 D3 -1.09765 0.00003 -0.00105 0.00211 0.00107 -1.09659 D4 -2.25910 0.00000 0.00068 0.00019 0.00087 -2.25823 D5 0.00255 -0.00002 0.00011 -0.00023 -0.00013 0.00242 D6 2.01528 0.00000 0.00036 0.00033 0.00069 2.01597 D7 0.00076 -0.00004 0.00252 -0.00162 0.00089 0.00165 D8 3.10129 -0.00002 0.00095 0.00011 0.00106 3.10235 D9 -3.10998 0.00000 0.00101 0.00029 0.00130 -3.10869 D10 -0.00945 0.00002 -0.00056 0.00202 0.00147 -0.00798 D11 -0.93679 -0.00004 -0.00337 -0.00261 -0.00598 -0.94277 D12 2.20223 -0.00005 -0.00469 -0.00512 -0.00981 2.19242 D13 3.07997 -0.00002 -0.00289 -0.00211 -0.00501 3.07496 D14 -0.06420 -0.00003 -0.00422 -0.00462 -0.00884 -0.07304 D15 1.10380 -0.00003 -0.00330 -0.00202 -0.00533 1.09847 D16 -2.04037 -0.00004 -0.00463 -0.00453 -0.00916 -2.04953 D17 0.93269 -0.00005 -0.00364 -0.00288 -0.00652 0.92617 D18 -1.10376 0.00000 -0.00320 -0.00191 -0.00511 -1.10887 D19 3.07265 -0.00003 -0.00341 -0.00222 -0.00563 3.06702 D20 0.09496 0.00002 0.00481 0.00278 0.00759 0.10255 D21 -3.03917 0.00006 0.00330 0.00666 0.00996 -3.02920 D22 -3.04395 0.00003 0.00619 0.00538 0.01157 -3.03238 D23 0.10511 0.00007 0.00468 0.00927 0.01394 0.11905 D24 0.00599 0.00002 0.00053 0.00224 0.00278 0.00876 D25 -3.13575 0.00000 0.00102 0.00125 0.00228 -3.13347 D26 -3.13855 0.00001 -0.00098 -0.00061 -0.00160 -3.14014 D27 0.00290 -0.00001 -0.00049 -0.00161 -0.00210 0.00080 D28 0.79919 0.00000 -0.00307 -0.00204 -0.00511 0.79407 D29 3.05515 0.00000 -0.00278 -0.00175 -0.00452 3.05063 D30 -1.14392 0.00003 -0.00237 -0.00143 -0.00380 -1.14772 D31 -2.34967 -0.00004 -0.00160 -0.00582 -0.00742 -2.35709 D32 -0.09371 -0.00004 -0.00130 -0.00553 -0.00683 -0.10054 D33 1.99041 -0.00001 -0.00090 -0.00522 -0.00611 1.98430 D34 -0.00020 0.00000 0.00086 -0.00108 -0.00022 -0.00042 D35 -3.13377 -0.00003 0.00076 -0.00264 -0.00189 -3.13565 D36 -3.13362 0.00004 -0.00080 0.00318 0.00238 -3.13125 D37 0.01599 0.00001 -0.00090 0.00161 0.00071 0.01670 D38 -0.88647 -0.00001 -0.00100 0.00138 0.00039 -0.88608 D39 2.29332 -0.00003 0.00045 -0.00022 0.00023 2.29355 D40 3.13816 0.00001 -0.00127 0.00146 0.00019 3.13835 D41 0.03476 -0.00001 0.00018 -0.00014 0.00004 0.03480 D42 1.04155 0.00002 -0.00058 0.00156 0.00098 1.04252 D43 -2.06185 -0.00001 0.00087 -0.00004 0.00082 -2.06103 D44 1.02545 -0.00003 -0.00306 -0.00173 -0.00479 1.02066 D45 3.03069 -0.00001 -0.00399 -0.00161 -0.00560 3.02509 D46 -1.00228 -0.00003 -0.00317 -0.00199 -0.00516 -1.00744 D47 1.00296 -0.00001 -0.00410 -0.00188 -0.00597 0.99699 D48 -3.13404 -0.00003 -0.00263 -0.00192 -0.00455 -3.13859 D49 -1.12880 -0.00001 -0.00355 -0.00180 -0.00536 -1.13416 D50 0.05953 0.00005 0.00474 0.00292 0.00767 0.06720 D51 -1.87619 0.00005 0.00553 0.00290 0.00843 -1.86777 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028963 0.001800 NO RMS Displacement 0.007010 0.001200 NO Predicted change in Energy=-3.287441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156557 0.912047 -0.009209 2 6 0 0.412393 0.998409 -1.402909 3 6 0 1.508050 2.066175 -1.413248 4 6 0 1.019519 3.368174 -0.891409 5 6 0 -0.384343 3.285851 -0.350089 6 6 0 -0.557373 2.081309 0.516487 7 1 0 3.062243 0.851876 -2.215647 8 1 0 -0.235881 -0.053940 0.467067 9 1 0 0.713192 0.028296 -1.845875 10 6 0 2.745424 1.815532 -1.840809 11 6 0 1.720527 4.505296 -0.898969 12 1 0 -0.731152 4.221020 0.124773 13 1 0 -1.020566 2.203748 1.488650 14 1 0 2.724345 4.583421 -1.291712 15 8 0 -0.617241 1.470521 -2.302997 16 8 0 -2.768616 2.654418 -1.418569 17 16 0 -1.411197 2.909736 -1.879960 18 1 0 1.348218 5.440998 -0.509306 19 1 0 3.536302 2.553242 -1.849811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464600 1.529933 0.000000 4 C 2.862515 2.499204 1.485322 0.000000 5 C 2.408948 2.641138 2.489793 1.506862 0.000000 6 C 1.343199 2.407737 2.826673 2.474830 1.493926 7 H 3.902904 2.775557 2.129291 3.501155 4.613404 8 H 1.079936 2.241541 3.327426 3.890032 3.441510 9 H 2.216038 1.108070 2.229780 3.487066 3.748817 10 C 3.548596 2.510474 1.332939 2.508148 3.765571 11 C 4.150489 3.776695 2.501787 1.335858 2.493751 12 H 3.361163 3.745228 3.467404 2.196548 1.104677 13 H 2.158376 3.444899 3.851472 3.344027 2.226362 14 H 4.839772 4.267294 2.798333 2.131548 3.497754 15 O 2.405325 1.446788 2.379773 2.876222 2.676475 16 O 3.441658 3.586284 4.316935 3.890670 2.687958 17 S 3.010746 2.684442 3.074315 2.663791 1.880531 18 H 4.798524 4.627190 3.497440 2.133223 2.769797 19 H 4.440557 3.517959 2.131110 2.813689 4.261143 6 7 8 9 10 6 C 0.000000 7 H 4.698689 0.000000 8 H 2.159881 4.346846 0.000000 9 H 3.377862 2.516556 2.501440 0.000000 10 C 4.066442 1.081439 4.208253 2.706327 0.000000 11 C 3.614977 4.108688 5.145893 4.685604 3.028582 12 H 2.182202 5.587356 4.317145 4.852682 4.662239 13 H 1.083808 5.676152 2.599331 4.342530 5.041695 14 H 4.505533 3.859049 5.775929 5.010089 2.821907 15 O 2.885505 3.732151 3.184756 2.014703 3.411769 16 O 2.993742 6.154950 4.159997 4.382020 5.593448 17 S 2.675494 4.935497 3.958949 3.580068 4.298408 18 H 3.996378 5.187439 5.801466 5.611329 4.107199 19 H 4.751870 1.803667 5.137576 3.787522 1.081566 11 12 13 14 15 11 C 0.000000 12 H 2.672002 0.000000 13 H 4.302492 2.452204 0.000000 14 H 1.080741 3.752096 5.236183 0.000000 15 O 4.079990 3.670462 3.882896 4.677503 0.000000 16 O 4.883456 2.997900 3.422091 5.823209 2.610027 17 S 3.649089 2.490157 3.463892 4.499996 1.697252 18 H 1.079810 2.492826 4.481378 1.800368 4.779649 19 H 2.830486 4.989151 5.659727 2.256629 4.316200 16 17 18 19 16 O 0.000000 17 S 1.456247 0.000000 18 H 5.053722 3.987524 0.000000 19 H 6.320459 4.960417 3.863133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173866 -1.351743 1.344946 2 6 0 0.399571 -1.457975 -0.045539 3 6 0 1.525114 -0.431110 -0.184811 4 6 0 1.072895 0.939500 0.166055 5 6 0 -0.333616 0.965460 0.706134 6 6 0 -0.542180 -0.114722 1.716839 7 1 0 3.045509 -1.779970 -0.819519 8 1 0 -0.281355 -2.247270 1.938865 9 1 0 0.673428 -2.484279 -0.361009 10 6 0 2.755567 -0.768223 -0.570900 11 6 0 1.805913 2.046522 0.018739 12 1 0 -0.654509 1.962426 1.057413 13 1 0 -1.003290 0.142380 2.663368 14 1 0 2.812181 2.046341 -0.375502 15 8 0 -0.614782 -1.074682 -1.003335 16 8 0 -2.733115 0.271083 -0.286522 17 16 0 -1.368246 0.428055 -0.769378 18 1 0 1.459684 3.033973 0.285302 19 1 0 3.567082 -0.059953 -0.668790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647923 0.9797889 0.8640373 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 351.2230682981 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001857 -0.000014 -0.000442 Ang= -0.22 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) = -0.340869007832E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9990 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 0.000026666 0.000051044 0.000019135 2 6 -0.000106037 -0.000067103 -0.000072406 3 6 0.000047965 0.000019828 0.000009114 4 6 -0.000072789 -0.000021267 0.000050201 5 6 0.000080383 0.000007330 0.000041861 6 6 -0.000022562 -0.000045593 -0.000018532 7 1 -0.000007090 0.000009747 -0.000015397 8 1 0.000011180 0.000002878 0.000000507 9 1 -0.000032503 0.000015347 -0.000003929 10 6 -0.000011615 0.000009023 0.000039283 11 6 -0.000052787 0.000048203 -0.000131714 12 1 0.000027375 -0.000014793 0.000029833 13 1 0.000007528 0.000004003 -0.000006582 14 1 0.000013767 -0.000007744 0.000019254 15 8 0.000092951 0.000062676 0.000085315 16 8 -0.000096774 0.000042332 0.000011281 17 16 0.000072605 -0.000108310 -0.000098425 18 1 0.000019048 -0.000009702 0.000032478 19 1 0.000002689 0.000002101 0.000008722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131714 RMS 0.000048662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100295 RMS 0.000025201 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-06 DEPred=-3.29D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1551D-01 Trust test= 1.16D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00295 0.01176 0.01321 0.01559 0.01789 Eigenvalues --- 0.02027 0.02097 0.02938 0.02970 0.03000 Eigenvalues --- 0.03054 0.04936 0.05118 0.05434 0.07321 Eigenvalues --- 0.08084 0.08217 0.10615 0.11806 0.12530 Eigenvalues --- 0.14170 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18128 0.20764 0.21835 Eigenvalues --- 0.25001 0.25069 0.28117 0.29084 0.30082 Eigenvalues --- 0.31335 0.32305 0.32811 0.33168 0.34398 Eigenvalues --- 0.35540 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37384 0.51666 0.58147 0.59157 Eigenvalues --- 0.93680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.93431145D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19816 -0.20413 0.00597 Iteration 1 RMS(Cart)= 0.00274621 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00012 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00024 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00003 2.08750 R13 3.55369 0.00007 -0.00002 0.00015 0.00014 3.55383 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R16 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04054 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 3.20734 -0.00005 -0.00006 -0.00017 -0.00023 3.20711 R20 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07898 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89277 -0.00002 -0.00037 -0.00044 -0.00082 1.89196 A5 2.00622 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99755 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00010 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80292 A10 1.95396 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13618 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19299 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00036 0.00047 1.93989 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80020 -0.00004 0.00021 -0.00065 -0.00043 1.79977 A19 1.97889 0.00000 0.00006 -0.00012 -0.00005 1.97884 A20 1.82079 0.00001 -0.00035 0.00009 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A22 2.02673 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A26 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 2.04267 0.00004 0.00010 0.00032 0.00042 2.04309 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.86116 0.00002 -0.00006 0.00019 0.00012 1.86128 A34 1.94587 0.00004 -0.00009 0.00060 0.00051 1.94639 D1 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D2 -3.11014 0.00001 0.00006 0.00012 0.00019 -3.10995 D3 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09622 D4 -2.25823 -0.00001 0.00017 0.00058 0.00074 -2.25749 D5 0.00242 0.00001 -0.00003 0.00063 0.00061 0.00302 D6 2.01597 0.00002 0.00013 0.00065 0.00078 2.01675 D7 0.00165 -0.00001 0.00015 0.00030 0.00045 0.00210 D8 3.10235 -0.00001 0.00020 0.00035 0.00055 3.10290 D9 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D10 -0.00798 0.00000 0.00030 -0.00020 0.00010 -0.00788 D11 -0.94277 -0.00001 -0.00115 -0.00160 -0.00275 -0.94552 D12 2.19242 0.00000 -0.00190 -0.00148 -0.00338 2.18904 D13 3.07496 -0.00001 -0.00096 -0.00156 -0.00252 3.07244 D14 -0.07304 -0.00001 -0.00171 -0.00144 -0.00315 -0.07619 D15 1.09847 0.00000 -0.00102 -0.00162 -0.00264 1.09583 D16 -2.04953 0.00001 -0.00177 -0.00149 -0.00326 -2.05279 D17 0.92617 -0.00003 -0.00126 -0.00049 -0.00174 0.92443 D18 -1.10887 0.00000 -0.00098 -0.00008 -0.00106 -1.10993 D19 3.06702 -0.00001 -0.00108 -0.00037 -0.00146 3.06557 D20 0.10255 0.00002 0.00146 0.00231 0.00377 0.10632 D21 -3.02920 0.00003 0.00194 0.00290 0.00484 -3.02436 D22 -3.03238 0.00002 0.00223 0.00218 0.00441 -3.02796 D23 0.11905 0.00002 0.00272 0.00277 0.00549 0.12454 D24 0.00876 0.00001 0.00054 0.00045 0.00099 0.00976 D25 -3.13347 0.00000 0.00044 0.00027 0.00071 -3.13276 D26 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D27 0.00080 0.00001 -0.00041 0.00041 0.00000 0.00080 D28 0.79407 -0.00002 -0.00098 -0.00181 -0.00279 0.79128 D29 3.05063 -0.00002 -0.00087 -0.00169 -0.00256 3.04807 D30 -1.14772 -0.00002 -0.00073 -0.00172 -0.00245 -1.15018 D31 -2.35709 -0.00002 -0.00146 -0.00238 -0.00384 -2.36093 D32 -0.10054 -0.00002 -0.00134 -0.00227 -0.00361 -0.10414 D33 1.98430 -0.00002 -0.00120 -0.00230 -0.00350 1.98080 D34 -0.00042 -0.00002 -0.00005 -0.00121 -0.00126 -0.00168 D35 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D36 -3.13125 -0.00002 0.00048 -0.00056 -0.00008 -3.13133 D37 0.01670 0.00004 0.00015 0.00164 0.00179 0.01849 D38 -0.88608 0.00001 0.00009 0.00028 0.00037 -0.88572 D39 2.29355 0.00000 0.00004 0.00023 0.00027 2.29382 D40 3.13835 0.00001 0.00005 0.00013 0.00018 3.13853 D41 0.03480 0.00001 0.00001 0.00008 0.00008 0.03488 D42 1.04252 -0.00002 0.00020 -0.00027 -0.00007 1.04245 D43 -2.06103 -0.00002 0.00015 -0.00032 -0.00017 -2.06119 D44 1.02066 0.00002 -0.00092 0.00011 -0.00081 1.01985 D45 3.02509 0.00006 -0.00107 0.00073 -0.00034 3.02475 D46 -1.00744 0.00001 -0.00099 -0.00006 -0.00105 -1.00849 D47 0.99699 0.00004 -0.00114 0.00057 -0.00058 0.99642 D48 -3.13859 -0.00001 -0.00088 -0.00015 -0.00103 -3.13961 D49 -1.13416 0.00003 -0.00103 0.00047 -0.00055 -1.13471 D50 0.06720 0.00001 0.00147 0.00045 0.00192 0.06912 D51 -1.86777 -0.00001 0.00162 0.00016 0.00178 -1.86599 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011658 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-5.902077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156707 0.911275 -0.010801 2 6 0 0.411730 0.999034 -1.404578 3 6 0 1.508209 2.066076 -1.412688 4 6 0 1.019302 3.368337 -0.891887 5 6 0 -0.383732 3.285641 -0.348842 6 6 0 -0.556576 2.080104 0.516478 7 1 0 3.063546 0.850893 -2.211385 8 1 0 -0.236073 -0.055208 0.464443 9 1 0 0.711623 0.029388 -1.849077 10 6 0 2.746499 1.814616 -1.836952 11 6 0 1.719120 4.506180 -0.902818 12 1 0 -0.729621 4.220371 0.127509 13 1 0 -1.018864 2.201674 1.489164 14 1 0 2.722435 4.584374 -1.296847 15 8 0 -0.617412 1.473312 -2.303915 16 8 0 -2.769038 2.655014 -1.416034 17 16 0 -1.412027 2.911246 -1.878256 18 1 0 1.346954 5.442037 -0.513415 19 1 0 3.537919 2.551764 -1.843642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463899 1.530003 0.000000 4 C 2.862947 2.499118 1.485311 0.000000 5 C 2.409030 2.641195 2.489689 1.506733 0.000000 6 C 1.343160 2.407651 2.825812 2.475162 1.493979 7 H 3.900801 2.775791 2.129239 3.501076 4.613111 8 H 1.079928 2.241498 3.326557 3.890534 3.441585 9 H 2.216073 1.108030 2.230041 3.487042 3.748826 10 C 3.546753 2.510631 1.332890 2.508068 3.765201 11 C 4.151838 3.776388 2.501711 1.335871 2.493711 12 H 3.361172 3.745262 3.467143 2.196330 1.104659 13 H 2.158318 3.444805 3.850354 3.344342 2.226351 14 H 4.840974 4.266805 2.798141 2.131526 3.497671 15 O 2.405516 1.446678 2.379899 2.874678 2.676089 16 O 3.440870 3.586041 4.317604 3.890384 2.688173 17 S 3.010499 2.684588 3.075524 2.663310 1.880603 18 H 4.800148 4.626996 3.497401 2.133267 2.769911 19 H 4.438555 3.518068 2.131041 2.813549 4.260558 6 7 8 9 10 6 C 0.000000 7 H 4.696539 0.000000 8 H 2.159858 4.343795 0.000000 9 H 3.377812 2.517475 2.501531 0.000000 10 C 4.064409 1.081426 4.205758 2.707011 0.000000 11 C 3.616495 4.108644 5.147663 4.685309 3.028635 12 H 2.182198 5.586764 4.317139 4.852672 4.661564 13 H 1.083793 5.673159 2.599294 4.342495 5.038930 14 H 4.506821 3.858966 5.777598 5.009613 2.822030 15 O 2.885570 3.734357 3.185215 2.014480 3.413274 16 O 2.993345 6.156824 4.159016 4.381375 5.595051 17 S 2.675321 4.938298 3.958656 3.579923 4.300889 18 H 3.998337 5.187331 5.803609 5.611097 4.107147 19 H 4.749476 1.803671 5.134839 3.788187 1.081562 11 12 13 14 15 11 C 0.000000 12 H 2.672002 0.000000 13 H 4.304518 2.452122 0.000000 14 H 1.080747 3.752064 5.237980 0.000000 15 O 4.076855 3.670252 3.883184 4.674128 0.000000 16 O 4.881984 2.998681 3.421813 5.821762 2.610412 17 S 3.646831 2.490498 3.463753 4.497908 1.697131 18 H 1.079801 2.493074 4.484124 1.800361 4.776547 19 H 2.830710 4.988145 5.656361 2.257322 4.317602 16 17 18 19 16 O 0.000000 17 S 1.456291 0.000000 18 H 5.052090 3.984931 0.000000 19 H 6.322280 4.963103 3.863096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173022 -1.356235 1.340243 2 6 0 0.400295 -1.457594 -0.050610 3 6 0 1.525822 -0.429974 -0.185132 4 6 0 1.072048 0.939643 0.167551 5 6 0 -0.333774 0.963104 0.709175 6 6 0 -0.541488 -0.120583 1.716374 7 1 0 3.048555 -1.776662 -0.818675 8 1 0 -0.279947 -2.253753 1.931237 9 1 0 0.674162 -2.482690 -0.369833 10 6 0 2.757512 -0.765670 -0.568334 11 6 0 1.803026 2.047910 0.019337 12 1 0 -0.654644 1.958770 1.064089 13 1 0 -1.002110 0.133268 2.663999 14 1 0 2.808872 2.049329 -0.375995 15 8 0 -0.613636 -1.070828 -1.007289 16 8 0 -2.733525 0.269908 -0.284277 17 16 0 -1.369074 0.429856 -0.767466 18 1 0 1.456087 3.034615 0.287696 19 1 0 3.568988 -0.056812 -0.662163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654381 0.9798868 0.8638725 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 351.2297132344 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001226 -0.000029 -0.000339 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) = -0.340876748132E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9990 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 0.000016689 -0.000001100 0.000029416 2 6 -0.000035844 -0.000029393 -0.000053119 3 6 0.000004562 -0.000001951 -0.000024553 4 6 -0.000023363 0.000002600 0.000012321 5 6 0.000007771 -0.000019269 0.000078322 6 6 -0.000019705 0.000026708 -0.000003221 7 1 0.000000981 0.000001230 -0.000004144 8 1 0.000003873 -0.000003171 0.000004610 9 1 -0.000003808 0.000008460 -0.000004550 10 6 0.000017829 -0.000001562 -0.000006209 11 6 0.000003745 0.000009084 0.000002368 12 1 0.000004640 -0.000012904 0.000024532 13 1 -0.000005755 0.000005030 -0.000001381 14 1 -0.000003478 0.000003705 -0.000018976 15 8 0.000026117 0.000045430 0.000053306 16 8 -0.000032847 0.000039120 0.000000228 17 16 0.000032011 -0.000074107 -0.000087386 18 1 -0.000001942 0.000000540 -0.000010633 19 1 0.000008523 0.000001548 0.000009070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087386 RMS 0.000026364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057095 RMS 0.000016195 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.74D-07 DEPred=-5.90D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00232 0.01177 0.01324 0.01472 0.01772 Eigenvalues --- 0.01989 0.02113 0.02929 0.02961 0.02999 Eigenvalues --- 0.03462 0.04937 0.05122 0.05351 0.07043 Eigenvalues --- 0.08081 0.08179 0.10612 0.11777 0.12531 Eigenvalues --- 0.14167 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17968 0.21012 0.21551 Eigenvalues --- 0.24945 0.25040 0.28063 0.29033 0.30747 Eigenvalues --- 0.31249 0.32016 0.32809 0.33168 0.34240 Eigenvalues --- 0.35546 0.35804 0.35824 0.35903 0.36007 Eigenvalues --- 0.36014 0.37146 0.51980 0.58138 0.59473 Eigenvalues --- 0.93450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.06499560D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45358 -0.32630 -0.32041 0.19313 Iteration 1 RMS(Cart)= 0.00199565 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89140 R5 2.09387 -0.00001 -0.00003 -0.00002 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00003 0.00001 -0.00001 0.00000 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00003 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55383 0.00006 0.00014 0.00016 0.00030 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R16 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 3.20711 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 R20 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 A1 2.00917 0.00000 -0.00001 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89196 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80292 0.00000 -0.00010 0.00005 -0.00005 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00016 2.13654 A12 2.19299 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93989 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79977 -0.00004 -0.00029 -0.00053 -0.00082 1.79895 A19 1.97884 -0.00001 -0.00001 -0.00021 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00014 1.82066 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A26 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A29 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 2.04309 0.00003 0.00023 0.00017 0.00040 2.04349 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A34 1.94639 0.00003 0.00038 0.00032 0.00070 1.94709 D1 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D2 -3.10995 0.00001 0.00052 -0.00013 0.00039 -3.10956 D3 -1.09622 0.00002 0.00063 -0.00010 0.00052 -1.09570 D4 -2.25749 0.00000 0.00023 0.00022 0.00046 -2.25703 D5 0.00302 0.00000 0.00023 0.00016 0.00039 0.00341 D6 2.01675 0.00001 0.00033 0.00019 0.00052 2.01727 D7 0.00210 -0.00001 -0.00047 0.00024 -0.00023 0.00187 D8 3.10290 -0.00001 0.00009 -0.00014 -0.00005 3.10285 D9 -3.10869 0.00000 -0.00015 -0.00007 -0.00023 -3.10891 D10 -0.00788 0.00000 0.00041 -0.00045 -0.00005 -0.00793 D11 -0.94552 0.00001 -0.00095 -0.00059 -0.00154 -0.94707 D12 2.18904 0.00001 -0.00131 -0.00075 -0.00205 2.18699 D13 3.07244 0.00000 -0.00087 -0.00060 -0.00148 3.07096 D14 -0.07619 0.00000 -0.00123 -0.00076 -0.00199 -0.07817 D15 1.09583 0.00001 -0.00084 -0.00069 -0.00153 1.09430 D16 -2.05279 0.00001 -0.00119 -0.00085 -0.00204 -2.05483 D17 0.92443 -0.00001 -0.00048 0.00014 -0.00033 0.92409 D18 -1.10993 -0.00001 -0.00013 0.00018 0.00006 -1.10988 D19 3.06557 0.00000 -0.00031 0.00019 -0.00011 3.06545 D20 0.10632 0.00001 0.00116 0.00102 0.00219 0.10851 D21 -3.02436 0.00002 0.00243 0.00124 0.00367 -3.02069 D22 -3.02796 0.00001 0.00153 0.00118 0.00271 -3.02525 D23 0.12454 0.00002 0.00279 0.00141 0.00420 0.12874 D24 0.00976 0.00000 0.00064 -0.00003 0.00061 0.01036 D25 -3.13276 0.00001 0.00029 0.00059 0.00088 -3.13189 D26 -3.13986 0.00000 0.00023 -0.00021 0.00003 -3.13984 D27 0.00080 0.00001 -0.00011 0.00041 0.00030 0.00110 D28 0.79128 0.00000 -0.00095 -0.00084 -0.00179 0.78949 D29 3.04807 0.00000 -0.00086 -0.00077 -0.00163 3.04643 D30 -1.15018 -0.00001 -0.00085 -0.00087 -0.00173 -1.15190 D31 -2.36093 -0.00001 -0.00218 -0.00106 -0.00324 -2.36417 D32 -0.10414 -0.00001 -0.00210 -0.00099 -0.00308 -0.10722 D33 1.98080 -0.00002 -0.00208 -0.00109 -0.00317 1.97762 D34 -0.00168 0.00001 -0.00087 0.00057 -0.00030 -0.00197 D35 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D36 -3.13133 0.00002 0.00052 0.00081 0.00133 -3.13000 D37 0.01849 0.00000 0.00118 -0.00036 0.00082 0.01931 D38 -0.88572 0.00002 0.00053 0.00018 0.00071 -0.88501 D39 2.29382 0.00001 0.00001 0.00053 0.00054 2.29436 D40 3.13853 0.00001 0.00051 -0.00011 0.00040 3.13893 D41 0.03488 0.00001 -0.00001 0.00024 0.00023 0.03511 D42 1.04245 -0.00002 0.00028 -0.00025 0.00003 1.04248 D43 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D44 1.01985 0.00002 -0.00002 0.00033 0.00031 1.02016 D45 3.02475 0.00004 0.00039 0.00062 0.00100 3.02575 D46 -1.00849 0.00001 -0.00014 0.00021 0.00007 -1.00842 D47 0.99642 0.00003 0.00027 0.00049 0.00076 0.99718 D48 -3.13961 0.00000 -0.00022 0.00029 0.00008 -3.13954 D49 -1.13471 0.00002 0.00018 0.00058 0.00077 -1.13394 D50 0.06912 -0.00001 0.00036 -0.00024 0.00012 0.06923 D51 -1.86599 -0.00001 0.00014 -0.00021 -0.00007 -1.86605 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008521 0.001800 NO RMS Displacement 0.001996 0.001200 NO Predicted change in Energy=-2.855470D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156655 0.910493 -0.011548 2 6 0 0.411415 0.999292 -1.405445 3 6 0 1.508397 2.065914 -1.412216 4 6 0 1.019268 3.368255 -0.891697 5 6 0 -0.383275 3.285234 -0.347476 6 6 0 -0.556246 2.078962 0.516738 7 1 0 3.064454 0.850340 -2.208919 8 1 0 -0.235999 -0.056356 0.462965 9 1 0 0.710756 0.030021 -1.851060 10 6 0 2.747242 1.814051 -1.834610 11 6 0 1.718062 4.506719 -0.905333 12 1 0 -0.728652 4.219512 0.130108 13 1 0 -1.018292 2.199857 1.489620 14 1 0 2.720574 4.585276 -1.301356 15 8 0 -0.617504 1.475022 -2.304129 16 8 0 -2.769167 2.657273 -1.415516 17 16 0 -1.411832 2.912634 -1.877344 18 1 0 1.345672 5.442840 -0.516803 19 1 0 3.539068 2.550789 -1.839519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463588 1.530066 0.000000 4 C 2.863223 2.499081 1.485355 0.000000 5 C 2.409066 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407663 2.825559 2.475521 1.493946 7 H 3.899692 2.776035 2.129241 3.501108 4.613080 8 H 1.079933 2.241538 3.326147 3.890856 3.441617 9 H 2.216176 1.108000 2.230174 3.487027 3.748877 10 C 3.545785 2.510798 1.332887 2.508093 3.765114 11 C 4.152861 3.776173 2.501683 1.335889 2.493762 12 H 3.361079 3.745330 3.467151 2.196349 1.104648 13 H 2.158329 3.444825 3.850032 3.344767 2.226254 14 H 4.842115 4.266419 2.798007 2.131526 3.497696 15 O 2.405618 1.446591 2.379941 2.873729 2.675859 16 O 3.442032 3.586796 4.318248 3.890002 2.688406 17 S 3.010852 2.684734 3.075877 2.662581 1.880760 18 H 4.801503 4.626839 3.497409 2.133304 2.770053 19 H 4.437389 3.518207 2.131037 2.813541 4.260326 6 7 8 9 10 6 C 0.000000 7 H 4.695549 0.000000 8 H 2.159869 4.342125 0.000000 9 H 3.377857 2.518110 2.501703 0.000000 10 C 4.063502 1.081420 4.204403 2.707455 0.000000 11 C 3.617840 4.108675 5.149005 4.685071 3.028734 12 H 2.182008 5.586593 4.317007 4.852706 4.661352 13 H 1.083790 5.671789 2.599327 4.342572 5.037717 14 H 4.508283 3.858973 5.779178 5.009180 2.822190 15 O 2.885443 3.735787 3.185510 2.014342 3.414221 16 O 2.994172 6.158378 4.160458 4.382010 5.596198 17 S 2.675568 4.939649 3.959107 3.579878 4.301931 18 H 4.000146 5.187342 5.805410 5.610879 4.107203 19 H 4.748280 1.803675 5.133203 3.788635 1.081571 11 12 13 14 15 11 C 0.000000 12 H 2.672272 0.000000 13 H 4.306396 2.451768 0.000000 14 H 1.080757 3.752338 5.240123 0.000000 15 O 4.074639 3.670162 3.883110 4.671402 0.000000 16 O 4.880160 2.998874 3.422660 5.819577 2.610939 17 S 3.644468 2.490890 3.464011 4.495139 1.697006 18 H 1.079792 2.493561 4.486758 1.800359 4.774115 19 H 2.830977 4.987736 5.654719 2.258028 4.318591 16 17 18 19 16 O 0.000000 17 S 1.456315 0.000000 18 H 5.049650 3.982065 0.000000 19 H 6.323365 4.964250 3.863227 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171772 -1.360376 1.336733 2 6 0 0.401337 -1.457389 -0.054551 3 6 0 1.526373 -0.428692 -0.185612 4 6 0 1.071060 0.939835 0.169495 5 6 0 -0.334317 0.960681 0.712335 6 6 0 -0.541163 -0.126069 1.716359 7 1 0 3.051115 -1.772821 -0.819766 8 1 0 -0.277839 -2.259624 1.925255 9 1 0 0.675653 -2.481334 -0.376964 10 6 0 2.758933 -0.762632 -0.567541 11 6 0 1.799980 2.049407 0.020741 12 1 0 -0.655652 1.955018 1.070504 13 1 0 -1.001828 0.124800 2.664754 14 1 0 2.805044 2.052713 -0.376587 15 8 0 -0.612679 -1.068174 -1.010013 16 8 0 -2.733892 0.269725 -0.283730 17 16 0 -1.369282 0.431116 -0.766065 18 1 0 1.451875 3.035404 0.290155 19 1 0 3.570125 -0.053013 -0.658118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654107 0.9799943 0.8638252 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 351.2281103118 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001108 0.000000 -0.000368 Ang= -0.13 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) = -0.340880402470E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 -0.000007167 -0.000015434 0.000002970 2 6 0.000018071 0.000017297 0.000000410 3 6 -0.000002345 -0.000010112 0.000000147 4 6 -0.000006722 0.000014540 -0.000030618 5 6 0.000003283 -0.000021965 0.000066948 6 6 0.000005498 0.000032037 -0.000014002 7 1 -0.000000201 0.000000694 -0.000004873 8 1 0.000001933 0.000000597 0.000000805 9 1 0.000007643 0.000001089 -0.000000913 10 6 0.000007065 -0.000005170 0.000007227 11 6 -0.000009232 -0.000007738 -0.000007772 12 1 -0.000000775 -0.000004712 0.000003694 13 1 -0.000008453 -0.000001934 0.000002393 14 1 0.000000462 -0.000000799 0.000001340 15 8 -0.000028641 0.000016704 0.000012248 16 8 0.000027687 0.000019118 -0.000007867 17 16 -0.000010139 -0.000033770 -0.000033697 18 1 0.000000690 -0.000002560 0.000004299 19 1 0.000001342 0.000002117 -0.000002741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066948 RMS 0.000015593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031653 RMS 0.000007720 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.65D-07 DEPred=-2.86D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01061 0.01189 0.01330 0.01756 Eigenvalues --- 0.01975 0.02137 0.02919 0.02959 0.03009 Eigenvalues --- 0.03575 0.04943 0.05122 0.05359 0.06863 Eigenvalues --- 0.08007 0.08243 0.10672 0.11616 0.12300 Eigenvalues --- 0.14085 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.17898 0.20805 0.21301 Eigenvalues --- 0.24961 0.25044 0.28105 0.28824 0.30709 Eigenvalues --- 0.31334 0.32045 0.32816 0.33168 0.34133 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37522 0.51965 0.58227 0.59409 Eigenvalues --- 0.94182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.81262947D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28278 -0.25007 -0.13455 0.11757 -0.01574 Iteration 1 RMS(Cart)= 0.00036260 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89140 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00004 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 R20 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00001 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00008 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00009 0.00011 0.00020 1.94057 A17 1.98297 0.00000 0.00006 0.00001 0.00006 1.98303 A18 1.79895 -0.00002 -0.00034 -0.00013 -0.00047 1.79848 A19 1.97862 0.00000 -0.00009 0.00002 -0.00007 1.97855 A20 1.82066 0.00001 0.00019 -0.00001 0.00018 1.82084 A21 1.92650 0.00000 0.00008 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A34 1.94709 0.00001 0.00025 0.00001 0.00026 1.94734 D1 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D2 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D3 -1.09570 0.00000 0.00002 0.00003 0.00005 -1.09565 D4 -2.25703 0.00000 0.00008 -0.00007 0.00002 -2.25702 D5 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D6 2.01727 0.00000 0.00011 -0.00015 -0.00004 2.01723 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D9 -3.10891 0.00000 -0.00017 0.00004 -0.00013 -3.10904 D10 -0.00793 0.00000 -0.00017 0.00001 -0.00016 -0.00809 D11 -0.94707 0.00000 0.00000 -0.00013 -0.00013 -0.94720 D12 2.18699 0.00000 0.00019 -0.00029 -0.00010 2.18688 D13 3.07096 0.00000 -0.00006 -0.00007 -0.00014 3.07082 D14 -0.07817 0.00000 0.00013 -0.00023 -0.00010 -0.07828 D15 1.09430 0.00000 -0.00006 -0.00013 -0.00018 1.09412 D16 -2.05483 0.00000 0.00013 -0.00029 -0.00015 -2.05498 D17 0.92409 0.00001 0.00042 0.00019 0.00061 0.92470 D18 -1.10988 0.00000 0.00042 0.00015 0.00057 -1.10930 D19 3.06545 0.00001 0.00041 0.00019 0.00060 3.06605 D20 0.10851 0.00001 0.00009 0.00019 0.00028 0.10879 D21 -3.02069 0.00000 0.00027 0.00008 0.00035 -3.02034 D22 -3.02525 0.00001 -0.00011 0.00035 0.00025 -3.02501 D23 0.12874 0.00000 0.00007 0.00025 0.00032 0.12905 D24 0.01036 0.00000 -0.00006 0.00025 0.00018 0.01055 D25 -3.13189 0.00000 0.00007 -0.00010 -0.00004 -3.13192 D26 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D27 0.00110 0.00000 0.00028 -0.00029 0.00000 0.00110 D28 0.78949 -0.00001 -0.00016 -0.00021 -0.00037 0.78912 D29 3.04643 0.00000 -0.00016 -0.00008 -0.00023 3.04620 D30 -1.15190 -0.00001 -0.00024 -0.00018 -0.00042 -1.15232 D31 -2.36417 0.00000 -0.00033 -0.00011 -0.00044 -2.36461 D32 -0.10722 0.00000 -0.00033 0.00002 -0.00030 -0.10753 D33 1.97762 -0.00001 -0.00041 -0.00008 -0.00049 1.97713 D34 -0.00197 0.00000 -0.00008 0.00003 -0.00005 -0.00203 D35 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D36 -3.13000 0.00000 0.00011 -0.00009 0.00003 -3.12997 D37 0.01931 0.00000 0.00019 0.00003 0.00023 0.01954 D38 -0.88501 0.00001 0.00015 0.00020 0.00035 -0.88466 D39 2.29436 0.00001 0.00015 0.00024 0.00039 2.29475 D40 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D41 0.03511 0.00000 0.00007 0.00011 0.00018 0.03529 D42 1.04248 0.00000 -0.00011 0.00009 -0.00002 1.04247 D43 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D44 1.02016 0.00001 0.00047 0.00016 0.00063 1.02079 D45 3.02575 0.00001 0.00074 0.00015 0.00089 3.02664 D46 -1.00842 0.00000 0.00043 0.00009 0.00052 -1.00789 D47 0.99718 0.00001 0.00070 0.00009 0.00078 0.99796 D48 -3.13954 0.00000 0.00038 0.00008 0.00046 -3.13907 D49 -1.13394 0.00001 0.00065 0.00007 0.00072 -1.13322 D50 0.06923 -0.00001 -0.00056 -0.00020 -0.00077 0.06846 D51 -1.86605 0.00000 -0.00068 -0.00011 -0.00079 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-4.574472D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156556 0.910301 -0.011429 2 6 0 0.411469 0.999221 -1.405339 3 6 0 1.508430 2.065856 -1.412123 4 6 0 1.019217 3.368201 -0.891672 5 6 0 -0.383205 3.285066 -0.347153 6 6 0 -0.556265 2.078732 0.516867 7 1 0 3.064525 0.850380 -2.208933 8 1 0 -0.235853 -0.056577 0.463035 9 1 0 0.710860 0.030003 -1.851033 10 6 0 2.747300 1.814037 -1.834491 11 6 0 1.717823 4.506761 -0.905677 12 1 0 -0.728583 4.219253 0.130596 13 1 0 -1.018517 2.199518 1.489676 14 1 0 2.720236 4.585400 -1.301937 15 8 0 -0.617603 1.474931 -2.303870 16 8 0 -2.769088 2.658506 -1.416101 17 16 0 -1.411426 2.912869 -1.877455 18 1 0 1.345434 5.442848 -0.517073 19 1 0 3.539090 2.550823 -1.839428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863310 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 3.899740 2.776080 2.129253 3.501126 4.613107 8 H 1.079933 2.241552 3.326178 3.890956 3.441612 9 H 2.216185 1.107998 2.230124 3.486978 3.748875 10 C 3.545797 2.510817 1.332895 2.508108 3.765125 11 C 4.153012 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344996 2.226202 14 H 4.842283 4.266354 2.797985 2.131515 3.497689 15 O 2.405548 1.446599 2.380004 2.873666 2.675868 16 O 3.443058 3.587379 4.318380 3.889723 2.688431 17 S 3.011152 2.684752 3.075634 2.662165 1.880849 18 H 4.801629 4.626784 3.497393 2.133285 2.770035 19 H 4.437419 3.518225 2.131047 2.813557 4.260328 6 7 8 9 10 6 C 0.000000 7 H 4.695631 0.000000 8 H 2.159885 4.342174 0.000000 9 H 3.377846 2.518104 2.501734 0.000000 10 C 4.063557 1.081421 4.204406 2.707423 0.000000 11 C 3.618071 4.108674 5.149202 4.684980 3.028743 12 H 2.181910 5.586624 4.316945 4.852696 4.661373 13 H 1.083800 5.671958 2.599330 4.342565 5.037863 14 H 4.508536 3.858957 5.779407 5.009065 2.822198 15 O 2.885289 3.735927 3.185437 2.014371 3.414365 16 O 2.994843 6.158648 4.161743 4.382719 5.596313 17 S 2.675792 4.939421 3.959479 3.579904 4.301661 18 H 4.000347 5.187333 5.805580 5.610795 4.107200 19 H 4.748360 1.803677 5.133231 3.788607 1.081577 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306814 2.451630 0.000000 14 H 1.080758 3.752409 5.240593 0.000000 15 O 4.074452 3.670183 3.882879 4.671195 0.000000 16 O 4.879442 2.998643 3.423260 5.818817 2.611105 17 S 3.643768 2.491020 3.464220 4.494353 1.696953 18 H 1.079790 2.493633 4.487148 1.800364 4.773942 19 H 2.831006 4.987753 5.654920 2.258079 4.318720 16 17 18 19 16 O 0.000000 17 S 1.456295 0.000000 18 H 5.048773 3.981420 0.000000 19 H 6.323283 4.963883 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171277 -1.361356 1.336229 2 6 0 0.401732 -1.457390 -0.055167 3 6 0 1.526445 -0.428295 -0.185799 4 6 0 1.070680 0.939923 0.169952 5 6 0 -0.334553 0.960015 0.713200 6 6 0 -0.541117 -0.127379 1.716508 7 1 0 3.051573 -1.771587 -0.820835 8 1 0 -0.277005 -2.260964 1.924262 9 1 0 0.676373 -2.481053 -0.378194 10 6 0 2.759103 -0.761645 -0.567949 11 6 0 1.799088 2.049832 0.021330 12 1 0 -0.656153 1.954011 1.072060 13 1 0 -1.002004 0.122773 2.664997 14 1 0 2.804031 2.053680 -0.376305 15 8 0 -0.612608 -1.067985 -1.010219 16 8 0 -2.733944 0.270150 -0.284134 17 16 0 -1.369111 0.431233 -0.765879 18 1 0 1.450717 3.035571 0.291335 19 1 0 3.570051 -0.051704 -0.658254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 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 351.2264840859 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 0.000001 -0.000103 Ang= -0.03 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) = -0.340880980887E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 0.9990 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 -0.000010187 -0.000009743 -0.000004550 2 6 0.000018826 0.000011407 0.000011738 3 6 -0.000001524 -0.000003717 -0.000004713 4 6 0.000000426 -0.000004681 -0.000005926 5 6 0.000003589 -0.000006464 0.000028070 6 6 0.000005705 0.000017602 -0.000012644 7 1 0.000000791 -0.000000880 0.000003293 8 1 0.000000701 0.000002409 -0.000000757 9 1 0.000001449 -0.000000634 -0.000002656 10 6 -0.000006133 0.000001864 -0.000003685 11 6 0.000006201 0.000001831 0.000004966 12 1 -0.000000455 -0.000000556 -0.000002522 13 1 -0.000003214 -0.000002468 0.000002365 14 1 -0.000000919 0.000001176 -0.000002363 15 8 -0.000016929 0.000002042 -0.000001011 16 8 0.000022624 0.000004404 -0.000007183 17 16 -0.000019290 -0.000014746 -0.000003514 18 1 -0.000001400 0.000001897 -0.000000731 19 1 -0.000000261 -0.000000741 0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028070 RMS 0.000008330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024136 RMS 0.000003811 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.78D-08 DEPred=-4.57D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05403 0.06866 Eigenvalues --- 0.07888 0.08239 0.10568 0.11799 0.12307 Eigenvalues --- 0.14191 0.15983 0.15997 0.15999 0.16000 Eigenvalues --- 0.16004 0.16008 0.17802 0.20504 0.21314 Eigenvalues --- 0.24975 0.25051 0.28108 0.28680 0.30396 Eigenvalues --- 0.31433 0.32153 0.32816 0.33167 0.33887 Eigenvalues --- 0.35542 0.35806 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37446 0.51873 0.58409 0.59612 Eigenvalues --- 0.93825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.00013123D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11354 -0.08231 -0.07335 0.04135 0.00077 Iteration 1 RMS(Cart)= 0.00006756 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 R20 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94057 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00002 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00001 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A34 1.94734 0.00000 0.00003 0.00000 0.00003 1.94738 D1 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D2 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D3 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D4 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D5 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D6 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D9 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D12 2.18688 0.00000 0.00007 -0.00008 0.00000 2.18688 D13 3.07082 0.00000 0.00005 -0.00003 0.00001 3.07084 D14 -0.07828 0.00000 0.00007 -0.00012 -0.00005 -0.07833 D15 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D17 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D18 -1.10930 0.00000 0.00012 0.00003 0.00015 -1.10916 D19 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D20 0.10879 0.00000 -0.00006 0.00005 -0.00001 0.10877 D21 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D22 -3.02501 0.00000 -0.00008 0.00014 0.00005 -3.02495 D23 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D24 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D25 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D26 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13973 D27 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D28 0.78912 0.00000 0.00002 -0.00006 -0.00004 0.78908 D29 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D30 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D31 -2.36461 0.00000 0.00002 -0.00008 -0.00006 -2.36467 D32 -0.10753 0.00000 0.00003 -0.00001 0.00001 -0.10752 D33 1.97713 0.00000 0.00000 -0.00003 -0.00004 1.97710 D34 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D35 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D36 -3.12997 0.00000 0.00005 0.00003 0.00008 -3.12990 D37 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D38 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D39 2.29475 0.00000 0.00005 0.00006 0.00011 2.29485 D40 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D41 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D42 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D43 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D44 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D45 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D46 -1.00789 0.00000 0.00011 0.00001 0.00012 -1.00777 D47 0.99796 0.00000 0.00014 0.00002 0.00016 0.99812 D48 -3.13907 0.00000 0.00010 0.00000 0.00010 -3.13897 D49 -1.13322 0.00000 0.00013 0.00001 0.00014 -1.13308 D50 0.06846 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00017 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000381 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-4.891189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,17) 1.697 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3786 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,15) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.1416 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1862 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0451 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5909 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5851 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,15,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,17,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,17,16) 106.6462 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3276 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -62.776 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3176 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 115.5788 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7653 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.2992 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9452 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.485 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 62.6884 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.7418 -DE/DX = 0.0 ! ! D17 D(1,2,15,17) 52.9816 -DE/DX = 0.0 ! ! D18 D(3,2,15,17) -63.5584 -DE/DX = 0.0 ! ! D19 D(9,2,15,17) 175.6716 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.233 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0527 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.32 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3943 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.6043 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -179.4459 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8868 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2132 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.482 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 113.2814 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -0.1162 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -179.3343 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6872 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.4792 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0222 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 59.729 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -118.1045 -DE/DX = 0.0 ! ! D44 D(4,5,17,15) 58.4869 -DE/DX = 0.0 ! ! D45 D(4,5,17,16) 173.4139 -DE/DX = 0.0 ! ! D46 D(6,5,17,15) -57.7481 -DE/DX = 0.0 ! ! D47 D(6,5,17,16) 57.1789 -DE/DX = 0.0 ! ! D48 D(12,5,17,15) -179.8557 -DE/DX = 0.0 ! ! D49 D(12,5,17,16) -64.9288 -DE/DX = 0.0 ! ! D50 D(2,15,17,5) 3.9227 -DE/DX = 0.0 ! ! D51 D(2,15,17,16) -106.9622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156556 0.910301 -0.011429 2 6 0 0.411469 0.999221 -1.405339 3 6 0 1.508430 2.065856 -1.412123 4 6 0 1.019217 3.368201 -0.891672 5 6 0 -0.383205 3.285066 -0.347153 6 6 0 -0.556265 2.078732 0.516867 7 1 0 3.064525 0.850380 -2.208933 8 1 0 -0.235853 -0.056577 0.463035 9 1 0 0.710860 0.030003 -1.851033 10 6 0 2.747300 1.814037 -1.834491 11 6 0 1.717823 4.506761 -0.905677 12 1 0 -0.728583 4.219253 0.130596 13 1 0 -1.018517 2.199518 1.489676 14 1 0 2.720236 4.585400 -1.301937 15 8 0 -0.617603 1.474931 -2.303870 16 8 0 -2.769088 2.658506 -1.416101 17 16 0 -1.411426 2.912869 -1.877455 18 1 0 1.345434 5.442848 -0.517073 19 1 0 3.539090 2.550823 -1.839428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863310 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 3.899740 2.776080 2.129253 3.501126 4.613107 8 H 1.079933 2.241552 3.326178 3.890956 3.441612 9 H 2.216185 1.107998 2.230124 3.486978 3.748875 10 C 3.545797 2.510817 1.332895 2.508108 3.765125 11 C 4.153012 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344996 2.226202 14 H 4.842283 4.266354 2.797985 2.131515 3.497689 15 O 2.405548 1.446599 2.380004 2.873666 2.675868 16 O 3.443058 3.587379 4.318380 3.889723 2.688431 17 S 3.011152 2.684752 3.075634 2.662165 1.880849 18 H 4.801629 4.626784 3.497393 2.133285 2.770035 19 H 4.437419 3.518225 2.131047 2.813557 4.260328 6 7 8 9 10 6 C 0.000000 7 H 4.695631 0.000000 8 H 2.159885 4.342174 0.000000 9 H 3.377846 2.518104 2.501734 0.000000 10 C 4.063557 1.081421 4.204406 2.707423 0.000000 11 C 3.618071 4.108674 5.149202 4.684980 3.028743 12 H 2.181910 5.586624 4.316945 4.852696 4.661373 13 H 1.083800 5.671958 2.599330 4.342565 5.037863 14 H 4.508536 3.858957 5.779407 5.009065 2.822198 15 O 2.885289 3.735927 3.185437 2.014371 3.414365 16 O 2.994843 6.158648 4.161743 4.382719 5.596313 17 S 2.675792 4.939421 3.959479 3.579904 4.301661 18 H 4.000347 5.187333 5.805580 5.610795 4.107200 19 H 4.748360 1.803677 5.133231 3.788607 1.081577 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306814 2.451630 0.000000 14 H 1.080758 3.752409 5.240593 0.000000 15 O 4.074452 3.670183 3.882879 4.671195 0.000000 16 O 4.879442 2.998643 3.423260 5.818817 2.611105 17 S 3.643768 2.491020 3.464220 4.494353 1.696953 18 H 1.079790 2.493633 4.487148 1.800364 4.773942 19 H 2.831006 4.987753 5.654920 2.258079 4.318720 16 17 18 19 16 O 0.000000 17 S 1.456295 0.000000 18 H 5.048773 3.981420 0.000000 19 H 6.323283 4.963883 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171277 -1.361356 1.336229 2 6 0 0.401732 -1.457390 -0.055167 3 6 0 1.526445 -0.428295 -0.185799 4 6 0 1.070680 0.939923 0.169952 5 6 0 -0.334553 0.960015 0.713200 6 6 0 -0.541117 -0.127379 1.716508 7 1 0 3.051573 -1.771587 -0.820835 8 1 0 -0.277005 -2.260964 1.924262 9 1 0 0.676373 -2.481053 -0.378194 10 6 0 2.759103 -0.761645 -0.567949 11 6 0 1.799088 2.049832 0.021330 12 1 0 -0.656153 1.954011 1.072060 13 1 0 -1.002004 0.122773 2.664997 14 1 0 2.804031 2.053680 -0.376305 15 8 0 -0.612608 -1.067985 -1.010219 16 8 0 -2.733944 0.270150 -0.284134 17 16 0 -1.369111 0.431233 -0.765879 18 1 0 1.450717 3.035571 0.291335 19 1 0 3.570051 -0.051704 -0.658254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 40 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 41 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 42 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 43 16 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 44 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 45 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 46 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 47 17 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 48 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 49 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 50 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 51 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 52 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 53 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 54 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 55 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 56 18 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 57 19 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 33 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 40 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 41 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 42 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 43 16 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 44 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 45 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 46 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 47 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 48 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 49 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 50 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 51 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 52 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 53 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 54 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 55 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 56 18 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 57 19 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.08083 0.02115 0.14424 0.08260 -0.01878 2 1PX -0.01899 0.14121 0.00184 -0.15213 0.05471 3 1PY 0.25495 0.08226 -0.20257 0.09705 -0.26860 4 1PZ -0.24355 -0.09894 -0.04169 0.27687 0.13513 5 2 C 1S 0.00126 -0.01551 -0.11531 -0.14878 0.06308 6 1PX -0.25006 0.19379 -0.13711 0.00345 0.13983 7 1PY 0.17610 0.15806 0.02747 0.27358 0.03255 8 1PZ 0.03733 0.22180 0.12650 -0.24240 -0.03648 9 3 C 1S -0.14629 0.03717 0.15426 0.07452 -0.02422 10 1PX -0.08621 -0.07304 0.19185 -0.06747 -0.32712 11 1PY 0.15600 -0.23892 0.13163 -0.10550 0.12319 12 1PZ 0.03770 0.07762 -0.00158 -0.14011 0.04698 13 4 C 1S -0.03329 -0.10628 -0.17836 -0.05524 0.01196 14 1PX 0.01970 -0.18517 0.07084 -0.20637 -0.07847 15 1PY -0.11676 0.02050 -0.18751 0.01655 -0.23574 16 1PZ -0.02924 0.15171 -0.04175 -0.07822 -0.08283 17 5 C 1S -0.04940 0.08060 0.19597 0.00045 0.02596 18 1PX -0.01598 0.17586 -0.24391 0.01974 0.00421 19 1PY -0.29225 -0.02258 0.11277 0.09261 0.05148 20 1PZ -0.04988 0.10076 0.06243 -0.31693 -0.05829 21 6 C 1S -0.00902 -0.06714 -0.14924 -0.06423 -0.01159 22 1PX 0.06431 0.16360 -0.00822 0.01538 -0.09715 23 1PY -0.02439 0.03269 0.06277 -0.32752 0.13338 24 1PZ -0.28172 -0.16036 -0.17328 0.02150 0.27057 25 7 H 1S 0.07566 0.10240 -0.26616 0.05696 0.08301 26 8 H 1S -0.25732 -0.07537 0.16994 0.09517 0.19149 27 9 H 1S -0.15531 -0.11012 -0.12872 -0.19687 0.04781 28 10 C 1S 0.10069 0.01948 -0.06204 0.01612 -0.00052 29 1PX 0.30207 -0.03516 -0.20735 -0.11157 0.36049 30 1PY 0.06320 -0.18003 0.28934 -0.10667 0.01682 31 1PZ -0.07509 0.02291 0.11619 -0.05775 -0.12419 32 11 C 1S 0.04496 0.08481 0.02515 0.02955 0.00249 33 1PX 0.16133 -0.00329 0.26620 -0.08169 0.26337 34 1PY 0.03420 0.27755 0.13831 0.23083 0.07131 35 1PZ -0.06160 0.07001 -0.08254 -0.01780 -0.13994 36 12 H 1S -0.19899 0.01718 0.22274 -0.00942 0.03234 37 13 H 1S -0.18451 -0.16344 -0.16273 -0.07913 0.21232 38 14 H 1S 0.13950 0.02441 0.19692 -0.03148 0.21421 39 15 O 1S -0.14381 0.06245 0.09026 -0.00957 -0.03555 40 1PX 0.12901 -0.23500 -0.06246 0.33731 0.08871 41 1PY -0.02797 0.27167 -0.08172 -0.01511 0.21999 42 1PZ 0.26955 -0.14058 0.02530 0.01771 -0.09489 43 16 O 1S 0.03708 0.22996 0.08771 0.08801 0.15129 44 1PX -0.01614 -0.20700 -0.08589 -0.06663 -0.18642 45 1PY -0.00528 -0.13543 0.02606 0.13329 -0.02426 46 1PZ 0.07670 0.00779 0.12815 0.09247 0.04945 47 17 S 1S -0.06061 -0.17636 -0.11822 0.01153 0.01947 48 1PX 0.04082 0.05582 0.04510 0.10706 0.14837 49 1PY 0.01359 -0.23158 0.05834 0.23102 -0.01211 50 1PZ 0.13332 -0.12975 0.13752 0.10401 -0.06192 51 1D 0 0.01130 -0.02151 0.02217 0.01222 -0.00333 52 1D+1 0.01378 -0.00061 0.01155 0.01213 0.00841 53 1D-1 -0.02064 0.01052 0.01220 0.00752 0.01560 54 1D+2 0.00897 -0.03301 -0.02009 0.02770 -0.01296 55 1D-2 -0.00077 -0.02297 0.00267 -0.00113 -0.01943 56 18 H 1S -0.00294 0.21477 0.03504 0.16851 -0.03125 57 19 H 1S 0.22995 -0.08175 -0.01237 -0.09281 0.21520 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S -0.01420 -0.00061 0.08148 0.00272 0.00249 2 1PX -0.06798 0.04621 0.08787 0.03923 0.12826 3 1PY -0.05120 -0.07553 0.09136 0.33315 -0.02265 4 1PZ -0.11621 -0.12069 -0.03702 -0.04142 -0.16395 5 2 C 1S 0.04487 0.05498 -0.00848 0.11904 0.00550 6 1PX -0.07221 -0.19136 0.02774 0.14920 0.07516 7 1PY 0.10145 0.27201 0.32574 -0.08024 0.03180 8 1PZ 0.06560 0.09070 0.09218 -0.00021 0.24266 9 3 C 1S -0.02436 0.07103 0.01655 -0.04710 0.04956 10 1PX 0.04757 -0.02483 -0.18457 0.02953 -0.08274 11 1PY -0.09348 0.04163 -0.09299 -0.07163 0.05463 12 1PZ -0.10565 0.04053 0.07955 -0.04400 0.19948 13 4 C 1S -0.00616 -0.03107 -0.02991 -0.07497 0.01061 14 1PX 0.16489 -0.03407 0.21751 0.00907 0.15001 15 1PY 0.24029 -0.01973 0.06196 0.15923 -0.05098 16 1PZ -0.15033 0.07489 -0.00559 -0.05584 -0.04937 17 5 C 1S -0.04104 -0.09106 0.00859 -0.00475 -0.10060 18 1PX -0.23258 0.07819 -0.15581 -0.06459 -0.21643 19 1PY 0.07117 0.25051 0.30696 0.21295 -0.09222 20 1PZ -0.05093 0.11554 0.20056 -0.07024 -0.07494 21 6 C 1S 0.00373 -0.02070 -0.05596 0.03257 0.01583 22 1PX -0.19481 -0.07464 0.08551 0.09169 -0.08925 23 1PY 0.02257 0.06088 -0.05584 -0.23792 0.07837 24 1PZ 0.07332 0.26038 -0.03360 -0.01377 0.06835 25 7 H 1S 0.04272 -0.13674 0.18034 -0.28843 0.05394 26 8 H 1S -0.01796 -0.00751 -0.03191 -0.22370 -0.06285 27 9 H 1S -0.07096 -0.21969 -0.24113 0.13895 -0.06065 28 10 C 1S -0.00013 0.03813 -0.01386 -0.00883 -0.00256 29 1PX -0.11640 0.07852 0.09208 0.10879 0.14019 30 1PY -0.09850 0.24030 -0.25001 0.43808 -0.05471 31 1PZ -0.02879 0.03803 -0.04066 0.03171 0.07370 32 11 C 1S 0.00183 -0.02922 0.00653 -0.02506 0.01516 33 1PX -0.15920 -0.22985 0.15458 -0.06298 -0.24603 34 1PY -0.27185 0.24372 -0.29397 -0.08451 0.10739 35 1PZ -0.03785 0.16284 -0.05723 -0.03281 0.12294 36 12 H 1S 0.05574 0.13284 0.27562 0.13301 -0.07725 37 13 H 1S 0.11315 0.19125 -0.08807 -0.06129 0.10242 38 14 H 1S -0.10252 -0.19866 0.11111 -0.03158 -0.20123 39 15 O 1S -0.14146 -0.10392 0.07260 0.01412 0.17953 40 1PX -0.02394 0.06355 0.10257 0.06194 -0.12411 41 1PY 0.28754 0.08382 0.01627 0.15709 -0.11566 42 1PZ 0.27873 0.33609 -0.06557 -0.22204 -0.26198 43 16 O 1S 0.21692 -0.09527 -0.10077 0.11042 0.02542 44 1PX -0.24857 0.11814 0.11065 -0.22969 -0.01757 45 1PY -0.16214 -0.03445 0.17936 0.08177 0.41715 46 1PZ 0.30438 -0.17670 -0.17127 -0.06583 0.31737 47 17 S 1S -0.06227 -0.00934 -0.01783 0.09106 0.01112 48 1PX 0.25402 -0.12906 -0.16125 0.10834 0.05422 49 1PY -0.15031 -0.07958 0.11306 0.08575 0.26345 50 1PZ 0.15313 -0.09495 -0.09837 -0.16702 0.15226 51 1D 0 0.01589 -0.04265 -0.01986 -0.00325 0.04308 52 1D+1 0.01130 -0.01466 -0.02280 0.01957 -0.03166 53 1D-1 0.00050 -0.02161 0.01188 0.02810 0.03544 54 1D+2 -0.06881 0.01431 0.02651 -0.01625 -0.02205 55 1D-2 -0.02308 -0.01088 -0.02613 -0.02581 -0.05589 56 18 H 1S -0.14490 0.22893 -0.22851 -0.05989 0.16672 57 19 H 1S -0.10693 0.16079 -0.06084 0.26499 0.03526 21 22 23 24 25 O O O O O Eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.03807 0.00896 -0.02923 -0.03597 0.00458 2 1PX 0.03941 -0.05391 0.15850 -0.12576 0.09831 3 1PY -0.26627 0.00163 -0.02531 0.08184 0.07797 4 1PZ 0.08001 0.21017 0.08236 0.15656 0.06860 5 2 C 1S -0.02217 0.00361 0.01186 -0.01512 0.00736 6 1PX 0.00361 0.23749 0.04172 -0.04419 -0.03796 7 1PY 0.10960 0.06184 0.10907 -0.17016 -0.16413 8 1PZ -0.09342 -0.16000 0.01708 -0.18942 -0.04459 9 3 C 1S -0.04502 0.04692 -0.06417 0.00832 -0.02636 10 1PX 0.04143 -0.20540 0.15156 0.08783 -0.00879 11 1PY -0.08678 -0.03517 -0.28917 0.16695 0.17841 12 1PZ -0.09827 0.01728 0.20604 0.33121 -0.29751 13 4 C 1S -0.04267 -0.02133 -0.01761 0.02205 0.02313 14 1PX 0.11705 0.14550 -0.10821 0.27441 -0.02946 15 1PY 0.16030 0.02321 0.16153 -0.20871 -0.07975 16 1PZ 0.06036 0.00862 0.34840 0.31811 -0.06106 17 5 C 1S 0.01626 -0.00876 -0.01049 -0.03215 -0.06067 18 1PX -0.03799 -0.14766 0.26826 -0.09998 0.16468 19 1PY -0.35196 0.02320 -0.02852 0.10909 0.11469 20 1PZ 0.23816 0.14395 -0.10584 0.08731 0.24510 21 6 C 1S 0.01904 -0.03714 -0.02086 -0.02037 0.01190 22 1PX 0.06869 0.04127 0.11493 0.03219 0.22467 23 1PY 0.29992 -0.05552 0.02148 -0.13304 -0.00403 24 1PZ -0.22756 -0.16438 0.20453 -0.05541 0.01600 25 7 H 1S -0.08825 -0.05803 -0.13914 0.10172 0.03565 26 8 H 1S 0.22865 0.09851 0.02097 0.00196 -0.02871 27 9 H 1S -0.07334 0.03885 -0.08117 0.16962 0.14691 28 10 C 1S 0.01123 -0.02661 0.01382 -0.01788 -0.00017 29 1PX -0.02533 0.19611 -0.01003 0.08255 -0.10683 30 1PY 0.12403 0.13140 0.12149 -0.16729 0.00623 31 1PZ -0.02287 -0.05117 0.25335 0.22778 -0.29182 32 11 C 1S 0.03325 0.00814 0.00310 -0.01222 -0.02547 33 1PX -0.14455 -0.14440 0.24715 0.08287 0.01101 34 1PY -0.09341 -0.00581 -0.17669 0.05165 0.06951 35 1PZ 0.10675 0.10672 0.10806 0.36786 -0.05473 36 12 H 1S -0.16489 0.07898 -0.12108 0.11238 0.08045 37 13 H 1S -0.11678 -0.16360 0.09867 -0.09523 -0.06683 38 14 H 1S -0.11157 -0.12237 0.15999 -0.06286 0.00813 39 15 O 1S -0.03692 0.00329 0.02059 -0.08658 -0.03930 40 1PX 0.35973 0.05908 0.07330 0.09681 -0.08270 41 1PY 0.24665 0.01253 0.05765 0.15639 0.29640 42 1PZ -0.09332 -0.14328 0.09558 0.18013 0.18390 43 16 O 1S 0.03188 -0.09374 -0.02052 0.05994 -0.02148 44 1PX -0.11448 0.36689 0.17118 -0.19812 0.16246 45 1PY 0.19975 -0.34802 0.13101 0.03673 0.46009 46 1PZ -0.16548 0.31786 0.32137 0.01559 0.31251 47 17 S 1S 0.07124 -0.14512 -0.01673 0.12891 -0.06814 48 1PX 0.03055 -0.06792 0.02950 0.10811 -0.04389 49 1PY 0.08805 -0.22459 0.02887 0.00575 -0.06962 50 1PZ -0.14813 0.24465 0.17277 -0.07140 0.00848 51 1D 0 -0.00913 0.03323 0.00584 0.00147 -0.03430 52 1D+1 0.00819 -0.08121 -0.06262 0.01841 -0.12058 53 1D-1 0.00661 -0.01841 -0.00652 -0.00042 0.01103 54 1D+2 0.03713 0.00359 0.00047 -0.04169 -0.02167 55 1D-2 -0.06633 0.06097 -0.03348 -0.04158 -0.15682 56 18 H 1S 0.00242 0.05956 -0.17621 0.09243 0.02755 57 19 H 1S 0.05125 0.16598 0.06188 -0.07219 -0.04783 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 -0.01176 1 1 C 1S 0.07400 -0.00703 -0.02545 0.00426 0.02501 2 1PX 0.16813 0.54887 -0.03755 -0.19928 0.04168 3 1PY 0.04317 0.07786 0.00535 -0.03842 -0.00035 4 1PZ -0.22880 0.27570 0.06859 -0.04227 -0.02489 5 2 C 1S -0.01210 -0.02832 -0.01531 0.01753 0.03199 6 1PX -0.21293 -0.02876 0.01289 -0.06662 -0.09855 7 1PY -0.09035 0.00665 -0.07764 0.08657 0.03563 8 1PZ 0.14827 -0.02971 -0.04713 -0.07826 -0.08933 9 3 C 1S -0.08340 -0.01110 -0.02195 0.03794 0.00106 10 1PX 0.19909 0.02633 0.13502 -0.03689 -0.10034 11 1PY 0.20941 0.04910 -0.00802 -0.06640 0.05393 12 1PZ -0.02526 0.02481 0.35341 0.06178 -0.35684 13 4 C 1S 0.01928 -0.05238 0.01282 0.00405 -0.01091 14 1PX 0.00464 0.09748 -0.12783 -0.07457 -0.13689 15 1PY -0.08495 0.00803 0.01540 0.02616 0.05381 16 1PZ -0.00482 -0.15519 -0.34785 -0.06971 -0.37862 17 5 C 1S -0.03651 -0.00634 0.01490 -0.10613 0.04913 18 1PX 0.05256 -0.13384 -0.00441 0.21804 -0.07273 19 1PY 0.08047 -0.04757 -0.00002 0.06903 -0.01759 20 1PZ 0.00215 0.00672 0.04899 0.32577 -0.10459 21 6 C 1S 0.00329 0.01311 0.01707 0.02281 0.03011 22 1PX 0.06021 0.53385 0.00414 -0.03830 0.06766 23 1PY 0.02072 0.11881 0.00771 0.04642 0.05244 24 1PZ 0.10726 0.18256 -0.05854 -0.10302 -0.00757 25 7 H 1S 0.06794 0.02048 0.00607 -0.00909 -0.00228 26 8 H 1S -0.10918 0.02396 0.01769 0.03507 0.00937 27 9 H 1S -0.01505 -0.02389 0.07703 -0.06627 -0.01397 28 10 C 1S 0.02737 -0.00197 0.00210 0.00207 0.00793 29 1PX -0.11650 0.00902 0.11391 0.03829 0.11751 30 1PY -0.09356 -0.02806 -0.08890 -0.01051 -0.08284 31 1PZ 0.00648 0.01971 0.48203 0.11337 0.48843 32 11 C 1S -0.02225 0.01380 -0.00071 -0.00627 0.00106 33 1PX 0.03165 -0.11172 -0.18733 -0.05874 0.18818 34 1PY 0.06353 0.01032 0.07180 0.02396 -0.06443 35 1PZ 0.00383 -0.09721 -0.47560 -0.20433 0.47598 36 12 H 1S 0.02885 -0.00412 0.02499 0.02929 0.01770 37 13 H 1S 0.07407 -0.02893 -0.03965 -0.05218 0.00568 38 14 H 1S 0.00314 -0.05662 -0.00254 0.01803 -0.00310 39 15 O 1S -0.00759 -0.00449 -0.00523 -0.05325 -0.06925 40 1PX 0.52068 -0.03907 0.11295 -0.05375 -0.08111 41 1PY 0.18725 -0.20729 0.22979 -0.24884 -0.05519 42 1PZ -0.40909 0.19294 0.07859 0.00654 -0.06031 43 16 O 1S 0.00899 0.02656 -0.02098 0.02249 0.02509 44 1PX 0.18023 -0.14046 0.12812 -0.08646 0.09079 45 1PY -0.30171 -0.20994 0.13549 -0.11519 0.08820 46 1PZ 0.16121 -0.00418 -0.08855 0.45288 0.06182 47 17 S 1S 0.04284 0.14373 -0.16288 0.35758 -0.06037 48 1PX 0.06344 0.08240 -0.05410 0.01157 0.01355 49 1PY 0.01321 0.07440 -0.10556 0.15060 -0.15550 50 1PZ -0.05508 0.02457 0.05135 -0.42045 -0.21869 51 1D 0 0.02933 0.02846 -0.05012 0.10040 0.02108 52 1D+1 -0.07153 0.05809 -0.03232 -0.07736 -0.02999 53 1D-1 -0.01171 -0.02404 0.01594 -0.08282 0.01497 54 1D+2 0.04899 -0.03826 0.05185 -0.12650 0.04745 55 1D-2 0.05891 0.06753 -0.06113 0.03554 0.01055 56 18 H 1S 0.03090 0.02918 0.00673 -0.01456 0.00283 57 19 H 1S -0.12090 -0.01859 -0.01448 0.01700 0.00019 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05558 1 1 C 1S -0.02310 -0.00345 0.03766 0.00131 0.02761 2 1PX 0.20286 -0.44246 0.27802 0.19961 0.10014 3 1PY 0.04426 -0.06909 0.03743 0.03618 0.00098 4 1PZ 0.13458 -0.18134 0.05354 0.09252 -0.01870 5 2 C 1S -0.04956 -0.04462 -0.05251 -0.02627 0.03274 6 1PX 0.14504 0.06642 0.14490 0.03509 -0.04699 7 1PY -0.06500 -0.05503 -0.03121 -0.02237 0.04224 8 1PZ 0.12969 0.08194 0.06952 0.03636 -0.08475 9 3 C 1S -0.02094 0.04447 -0.02834 0.00114 -0.00345 10 1PX 0.04348 -0.08159 -0.03209 0.00669 -0.11135 11 1PY 0.00415 -0.03197 0.09143 -0.00555 0.09270 12 1PZ 0.07315 -0.12246 -0.27091 0.01652 -0.45467 13 4 C 1S 0.02943 -0.04738 0.06177 -0.02366 -0.02088 14 1PX -0.07245 0.06070 -0.09165 0.02464 0.21684 15 1PY 0.00293 -0.00049 0.01654 0.01070 -0.06015 16 1PZ -0.09391 -0.08541 -0.02869 -0.05114 0.52197 17 5 C 1S 0.05096 -0.07434 -0.14220 -0.11867 0.08303 18 1PX -0.10480 0.13403 0.19328 0.18195 -0.07514 19 1PY -0.04869 0.03961 0.07887 0.07797 -0.05596 20 1PZ -0.12726 0.13508 0.27221 0.23582 -0.11756 21 6 C 1S 0.04565 0.02547 -0.00672 0.00331 -0.03079 22 1PX -0.25552 0.40394 -0.32365 -0.26243 -0.05568 23 1PY -0.00497 0.08966 -0.07638 -0.03992 -0.05417 24 1PZ -0.16431 0.15150 -0.12962 -0.11497 0.00802 25 7 H 1S -0.00021 -0.00643 0.00337 -0.00014 0.00380 26 8 H 1S 0.00110 -0.00297 -0.02400 -0.00630 -0.00645 27 9 H 1S 0.06101 0.03805 0.00896 -0.03110 0.00881 28 10 C 1S -0.00317 -0.01592 -0.00034 -0.00370 -0.00172 29 1PX -0.02353 0.05412 0.06405 0.00195 0.09455 30 1PY 0.01782 -0.02636 -0.04113 0.00049 -0.05989 31 1PZ -0.09226 0.12480 0.24577 -0.01610 0.34467 32 11 C 1S -0.00173 0.00203 -0.02818 -0.01009 0.00684 33 1PX 0.04884 0.02127 0.04372 0.02006 -0.15654 34 1PY -0.01314 -0.01066 0.02560 0.00513 0.04506 35 1PZ 0.11985 0.05961 0.05000 0.02753 -0.38399 36 12 H 1S -0.02729 -0.03034 -0.02482 0.02622 -0.00872 37 13 H 1S -0.00874 -0.02453 -0.01262 -0.02064 0.03237 38 14 H 1S 0.00553 -0.01548 0.01923 -0.00461 -0.00535 39 15 O 1S 0.14730 0.09730 0.08218 -0.03745 -0.01749 40 1PX -0.04817 -0.10428 0.08325 -0.01052 -0.12867 41 1PY 0.23238 0.15002 0.06109 -0.21872 0.04344 42 1PZ 0.30121 0.04456 0.03768 0.01456 -0.01368 43 16 O 1S 0.05332 0.04493 -0.10650 0.14513 0.04516 44 1PX 0.25517 0.08843 -0.27816 0.19931 0.12487 45 1PY -0.21329 -0.18882 -0.11488 0.08897 -0.01592 46 1PZ 0.06490 -0.14642 -0.04473 -0.19483 -0.00080 47 17 S 1S -0.16503 -0.03671 0.14570 0.02026 -0.08277 48 1PX -0.06414 0.19177 -0.23877 0.67706 0.08094 49 1PY 0.49977 0.46076 0.15633 -0.05274 0.08984 50 1PZ -0.36681 0.24852 0.42402 0.07589 -0.14270 51 1D 0 -0.04343 -0.13754 -0.01687 -0.11592 -0.01186 52 1D+1 -0.07411 -0.05945 0.08626 -0.18925 -0.03477 53 1D-1 -0.06065 -0.02295 -0.02750 -0.06124 0.01523 54 1D+2 -0.00317 0.00084 -0.18171 0.24785 0.03758 55 1D-2 0.02202 0.01824 -0.06738 0.08944 0.02240 56 18 H 1S 0.00124 0.00689 -0.00598 0.00125 -0.00070 57 19 H 1S -0.00203 0.01677 -0.00835 -0.00015 -0.00494 36 37 38 39 40 V V V V V Eigenvalues -- 0.11177 0.11456 0.12667 0.13098 0.13533 1 1 C 1S 0.05598 0.00716 -0.12566 0.11557 -0.16808 2 1PX -0.00813 -0.09850 -0.20460 0.01370 -0.10496 3 1PY -0.01192 -0.07931 0.02034 -0.00505 0.07803 4 1PZ -0.18078 -0.05709 0.21500 -0.22850 0.35294 5 2 C 1S 0.03222 -0.24713 0.31350 -0.27072 0.01446 6 1PX 0.44497 0.30886 0.25647 0.20636 -0.27986 7 1PY 0.16090 -0.31398 0.25655 -0.11291 -0.15259 8 1PZ -0.09526 0.35214 0.29140 -0.05338 0.42608 9 3 C 1S -0.12528 -0.00822 -0.12090 0.23654 0.27867 10 1PX 0.27334 -0.06290 0.17583 -0.15323 -0.25601 11 1PY 0.18517 -0.24310 0.44555 0.27946 0.07351 12 1PZ -0.04205 -0.17255 -0.03409 0.05920 0.00086 13 4 C 1S -0.15562 0.09976 -0.03306 -0.04395 -0.31860 14 1PX 0.37682 0.05457 -0.16385 -0.30772 0.19212 15 1PY 0.01048 -0.19598 0.20202 0.31855 0.19286 16 1PZ -0.12718 -0.00338 0.06266 0.21603 -0.01018 17 5 C 1S 0.08297 0.07433 0.09907 -0.20768 0.10510 18 1PX 0.36806 -0.05441 -0.13506 -0.23744 0.27777 19 1PY 0.13820 -0.14575 -0.17526 0.24683 0.10493 20 1PZ -0.29195 0.05411 0.19660 -0.06898 -0.18127 21 6 C 1S 0.10541 -0.05258 -0.13111 0.13589 0.07293 22 1PX 0.03876 0.05848 0.00548 0.10699 -0.05875 23 1PY 0.14692 -0.15213 -0.13188 0.18826 0.15203 24 1PZ -0.17142 0.11893 0.22119 -0.13174 -0.08025 25 7 H 1S 0.03905 -0.07542 0.11133 0.09530 0.06093 26 8 H 1S 0.08890 -0.11252 -0.02569 0.04045 -0.00219 27 9 H 1S -0.02976 -0.11981 0.02190 0.05576 0.05936 28 10 C 1S -0.05817 -0.02823 0.03640 -0.02620 -0.02788 29 1PX 0.11394 0.04961 -0.00719 -0.01164 -0.00137 30 1PY 0.00776 -0.05932 0.07762 0.03481 0.00676 31 1PZ -0.02908 0.05149 0.04532 0.02312 0.03880 32 11 C 1S -0.04350 0.01584 -0.01450 -0.00986 0.04349 33 1PX 0.07840 -0.01998 0.00608 -0.05703 -0.00918 34 1PY 0.05166 -0.04554 0.05129 0.07881 -0.00259 35 1PZ -0.03588 -0.02139 0.01759 0.00815 -0.01578 36 12 H 1S 0.02580 0.09565 -0.03183 -0.15724 -0.05419 37 13 H 1S 0.08820 0.00041 -0.08873 0.01268 -0.07304 38 14 H 1S -0.11017 -0.01546 0.03847 0.12665 -0.05353 39 15 O 1S 0.03350 0.10314 0.03678 0.03184 0.02158 40 1PX 0.04997 0.33013 0.02936 0.12364 0.10947 41 1PY -0.07536 -0.13355 -0.07020 -0.06450 0.00313 42 1PZ 0.10952 0.27496 0.02539 0.14026 -0.01218 43 16 O 1S -0.00899 -0.00545 0.00797 0.00489 -0.01635 44 1PX -0.01083 -0.01805 0.01120 -0.00509 -0.02538 45 1PY 0.03644 0.07216 0.02315 0.03824 0.01475 46 1PZ 0.03692 0.04766 0.00055 -0.00097 0.03054 47 17 S 1S 0.01932 0.05444 0.00859 0.01965 0.01868 48 1PX -0.03424 -0.00364 0.03021 0.04305 -0.05603 49 1PY -0.07356 -0.18473 -0.02903 -0.09157 -0.04921 50 1PZ -0.03206 -0.11783 -0.03751 -0.02804 0.00153 51 1D 0 0.00322 0.12936 0.06931 0.03733 0.01723 52 1D+1 0.06196 0.06537 0.00964 -0.00898 0.06015 53 1D-1 -0.02594 -0.09488 -0.03509 -0.02536 0.00826 54 1D+2 0.01988 0.11894 0.04584 0.03982 0.02744 55 1D-2 0.04954 0.05526 0.04451 0.04981 0.01771 56 18 H 1S 0.05265 0.05468 -0.06433 -0.15114 -0.04768 57 19 H 1S -0.09095 0.06694 -0.13941 -0.00241 0.03398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18838 0.19456 0.19811 1 1 C 1S -0.08952 0.24043 -0.24006 0.00262 -0.09542 2 1PX -0.14754 -0.06196 0.02524 0.00818 0.00467 3 1PY 0.15908 0.33948 -0.12226 -0.03467 -0.00589 4 1PZ 0.22383 -0.00744 -0.04432 -0.01645 0.01838 5 2 C 1S 0.20015 -0.31483 -0.03512 -0.09624 -0.05721 6 1PX 0.01615 -0.02876 0.00960 -0.03299 -0.12291 7 1PY 0.05619 0.32046 0.11969 0.06626 0.12411 8 1PZ 0.23022 0.07177 0.09289 0.01584 0.09620 9 3 C 1S -0.25918 -0.06752 -0.19924 -0.13988 0.33993 10 1PX 0.10235 -0.02218 -0.17505 -0.22416 0.36349 11 1PY -0.16201 -0.05195 0.09116 -0.02421 -0.11498 12 1PZ -0.12723 -0.00991 0.04098 0.06413 -0.12373 13 4 C 1S 0.34156 -0.07084 -0.11766 0.36089 0.13248 14 1PX -0.04384 -0.02401 -0.11301 0.28068 -0.01198 15 1PY -0.21466 -0.12898 -0.10993 0.37170 0.12840 16 1PZ 0.07017 -0.01395 0.05331 -0.06011 0.02513 17 5 C 1S -0.26800 0.05058 -0.34753 -0.00870 -0.18213 18 1PX -0.18405 0.01914 0.08351 -0.01158 -0.00963 19 1PY 0.31794 -0.02632 -0.21327 -0.10041 -0.16897 20 1PZ -0.13480 0.05792 -0.17776 0.00878 -0.06941 21 6 C 1S 0.16382 -0.33590 0.14704 -0.03366 0.03685 22 1PX 0.03111 -0.08759 0.10554 0.02525 0.02732 23 1PY 0.38379 0.25062 -0.09200 -0.05002 -0.00977 24 1PZ -0.13851 0.10063 -0.18955 -0.00622 -0.03078 25 7 H 1S -0.09251 -0.02026 0.07869 -0.02869 -0.17102 26 8 H 1S 0.11511 0.07689 0.13119 -0.02508 0.06161 27 9 H 1S -0.05559 0.54807 0.14188 0.13336 0.19288 28 10 C 1S 0.06634 0.00990 0.11644 0.09244 -0.18683 29 1PX -0.03911 -0.05327 -0.24272 -0.25979 0.45429 30 1PY -0.03330 -0.00780 0.09577 -0.02463 -0.18223 31 1PZ 0.03601 0.01631 0.08807 0.06001 -0.14781 32 11 C 1S -0.08632 0.05866 0.05312 -0.22503 -0.06845 33 1PX 0.02948 -0.04197 -0.13386 0.31943 -0.03694 34 1PY 0.05019 -0.13178 -0.15362 0.45347 0.20805 35 1PZ -0.04191 0.00182 0.02586 -0.07274 0.04026 36 12 H 1S -0.10706 -0.03782 0.53104 0.08818 0.28839 37 13 H 1S -0.12893 0.09604 0.10024 0.05243 0.00328 38 14 H 1S 0.03614 -0.01565 0.09212 -0.14755 0.12283 39 15 O 1S 0.00895 0.00733 0.00603 0.00193 -0.00511 40 1PX 0.03098 0.02548 0.00758 -0.00001 0.00413 41 1PY -0.03308 -0.01877 -0.02372 0.01255 0.00270 42 1PZ -0.01468 0.02673 -0.01303 0.00451 -0.02895 43 16 O 1S -0.00169 -0.00047 -0.00527 0.00363 -0.00044 44 1PX -0.01618 -0.00246 -0.01470 0.00705 -0.00758 45 1PY 0.01789 0.03269 0.00144 0.01590 0.00097 46 1PZ -0.01049 0.00340 -0.00476 -0.00950 -0.02113 47 17 S 1S 0.01124 0.00327 0.00111 -0.00777 -0.00497 48 1PX 0.02139 -0.00042 -0.00348 0.00341 0.00357 49 1PY -0.04694 -0.01683 0.00231 0.00188 0.00209 50 1PZ 0.02329 -0.00217 0.02684 -0.00406 0.01612 51 1D 0 0.00144 0.08221 -0.01861 0.07858 0.05352 52 1D+1 -0.02656 0.06199 0.01088 0.01328 -0.04333 53 1D-1 0.03161 -0.08680 -0.12087 -0.06342 -0.09611 54 1D+2 -0.00164 0.04459 0.00956 0.00174 -0.01170 55 1D-2 0.04266 0.10762 -0.01464 0.05303 -0.02252 56 18 H 1S 0.06526 0.06698 0.02336 -0.10122 -0.17061 57 19 H 1S 0.00639 0.04236 0.02095 0.15483 -0.07364 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20497 0.20581 0.20899 0.21125 1 1 C 1S -0.17048 -0.09536 0.01158 0.18384 -0.11761 2 1PX 0.06665 0.06489 -0.02124 -0.01344 -0.02607 3 1PY -0.26082 -0.23518 0.07280 0.15150 0.02191 4 1PZ -0.03503 -0.05899 0.01864 0.00934 0.06997 5 2 C 1S -0.04170 -0.09920 0.12049 0.07082 0.05169 6 1PX -0.08200 -0.02202 0.05901 -0.00838 -0.05504 7 1PY 0.13381 0.20205 -0.04739 -0.17497 -0.04927 8 1PZ 0.03206 0.03924 -0.04461 -0.13784 0.05890 9 3 C 1S 0.00348 -0.02539 -0.07212 0.02192 0.00382 10 1PX 0.02601 0.03698 0.01915 -0.02669 -0.00106 11 1PY -0.03203 0.00407 0.13160 -0.04721 -0.07796 12 1PZ -0.00600 -0.00547 0.02271 0.01447 -0.02091 13 4 C 1S -0.02325 0.00687 -0.10329 0.02891 0.06266 14 1PX -0.02162 0.00444 0.06955 0.00721 -0.00892 15 1PY -0.05917 -0.03004 -0.06238 0.01873 -0.03143 16 1PZ -0.00527 -0.00805 -0.04600 -0.00066 -0.01667 17 5 C 1S 0.09288 0.00316 0.08050 -0.13607 0.00226 18 1PX -0.02971 0.01509 0.06363 0.07098 -0.04304 19 1PY 0.17194 0.09410 0.00862 -0.16420 0.07959 20 1PZ 0.03416 0.08207 0.00847 -0.01951 0.13128 21 6 C 1S 0.21435 0.27376 -0.10166 -0.01755 -0.27346 22 1PX 0.05981 -0.03245 0.00504 -0.13341 0.18649 23 1PY -0.21747 -0.13951 0.00752 0.21037 -0.14678 24 1PZ -0.05447 0.07968 -0.03238 0.19340 -0.38437 25 7 H 1S -0.02383 -0.11258 -0.28248 0.18547 0.05929 26 8 H 1S -0.04960 -0.07447 0.03878 -0.02645 0.06585 27 9 H 1S 0.16250 0.23536 -0.13424 -0.20184 -0.04246 28 10 C 1S 0.00732 -0.00971 -0.03404 -0.02369 0.05906 29 1PX 0.03623 -0.03498 -0.22168 0.03992 0.10798 30 1PY -0.00318 -0.13008 -0.40074 0.19149 0.14212 31 1PZ -0.01276 -0.01472 -0.01314 0.01805 -0.00161 32 11 C 1S 0.01966 -0.02369 -0.01235 -0.00732 0.03681 33 1PX 0.05342 -0.04693 -0.34367 -0.03759 -0.02971 34 1PY -0.10928 -0.00259 0.13014 0.07021 0.08382 35 1PZ -0.03167 0.01752 0.15739 0.02301 0.02848 36 12 H 1S -0.21342 -0.08663 -0.04896 0.24021 -0.10876 37 13 H 1S -0.04536 -0.24961 0.10285 -0.23390 0.58964 38 14 H 1S -0.07835 0.06013 0.35412 0.05521 0.02416 39 15 O 1S 0.00428 -0.00027 0.00443 0.00760 0.00721 40 1PX -0.01883 -0.00981 -0.02230 -0.04361 -0.00683 41 1PY 0.10504 -0.00785 0.04213 0.13149 0.04541 42 1PZ -0.01952 0.01703 -0.00939 -0.01298 -0.00523 43 16 O 1S 0.01312 -0.00446 0.00528 0.01023 0.00276 44 1PX 0.00819 0.02728 0.01134 0.04264 0.02292 45 1PY 0.13795 -0.00558 0.04342 0.11260 0.03270 46 1PZ -0.09134 0.14094 -0.01818 0.03569 0.05676 47 17 S 1S -0.03844 0.02566 -0.01515 -0.02905 0.00299 48 1PX 0.00578 -0.00601 -0.00157 -0.00374 0.00599 49 1PY -0.01861 0.01797 0.00499 0.02813 0.02257 50 1PZ 0.04623 -0.04298 0.01055 0.01573 -0.00801 51 1D 0 0.30785 -0.25773 0.05286 -0.05459 -0.08792 52 1D+1 -0.14300 0.47707 -0.00111 0.31353 0.26715 53 1D-1 -0.30521 0.38785 -0.09041 -0.07811 0.16433 54 1D+2 -0.27455 0.28885 -0.09212 -0.07089 0.09340 55 1D-2 0.53079 0.14668 0.17817 0.56722 0.24963 56 18 H 1S 0.11440 0.00174 -0.25712 -0.08005 -0.10908 57 19 H 1S -0.02582 0.11201 0.41632 -0.13279 -0.20153 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22626 0.22679 1 1 C 1S 0.07969 0.01673 -0.38063 0.01201 0.03160 2 1PX 0.00343 0.01325 0.08534 -0.01492 -0.00421 3 1PY -0.17637 -0.01346 0.32512 -0.03429 0.02165 4 1PZ 0.05641 -0.03446 -0.30264 0.04010 -0.00150 5 2 C 1S -0.08033 -0.04138 -0.03121 0.02728 -0.02216 6 1PX -0.02373 0.02632 -0.02276 0.01821 0.03134 7 1PY 0.11208 0.00251 -0.06166 0.04206 -0.01737 8 1PZ 0.02658 -0.01515 0.02527 0.02305 -0.00053 9 3 C 1S -0.10814 -0.10902 -0.00239 0.01721 -0.00274 10 1PX 0.00361 -0.15441 -0.01039 0.16366 -0.02689 11 1PY -0.17780 0.01894 -0.07771 -0.01499 0.02002 12 1PZ -0.02900 0.04326 -0.01891 -0.05295 0.00896 13 4 C 1S 0.06226 -0.06257 0.02544 -0.01764 -0.02430 14 1PX 0.16384 0.00007 0.05537 -0.13592 0.00076 15 1PY -0.14483 -0.13311 -0.03136 -0.14197 0.01596 16 1PZ -0.07992 -0.01162 -0.03579 0.03608 -0.00901 17 5 C 1S 0.09598 0.02856 0.11816 -0.06400 -0.07345 18 1PX 0.03039 0.02353 -0.00388 -0.03555 0.08444 19 1PY 0.07894 0.03044 0.02641 -0.00444 -0.08457 20 1PZ -0.02980 -0.02255 0.07782 -0.00831 -0.00498 21 6 C 1S 0.08068 0.06497 0.05996 -0.00083 -0.01613 22 1PX -0.00594 -0.03666 -0.04722 0.01779 -0.02076 23 1PY -0.01551 0.01648 -0.15436 0.01428 0.03287 24 1PZ 0.01439 0.06944 0.15020 -0.04147 0.00503 25 7 H 1S 0.39766 -0.36180 0.15346 0.23667 -0.03727 26 8 H 1S -0.22119 -0.00468 0.67004 -0.05089 -0.00643 27 9 H 1S 0.13282 0.03190 -0.02683 0.00278 0.00122 28 10 C 1S -0.13550 0.45941 -0.08551 -0.35188 0.04699 29 1PX -0.03565 0.11274 -0.02086 -0.12409 0.00573 30 1PY 0.33844 -0.01794 0.10381 -0.02686 -0.00666 31 1PZ 0.06844 -0.03359 0.02636 0.02950 -0.00233 32 11 C 1S -0.03464 0.38047 0.03048 0.45624 -0.02208 33 1PX -0.30728 -0.03700 -0.03566 0.14639 -0.01263 34 1PY 0.23040 0.19413 0.08433 0.10337 -0.01781 35 1PZ 0.15193 0.04205 0.02837 -0.04256 0.00649 36 12 H 1S -0.09903 -0.01252 -0.10834 0.05077 0.11718 37 13 H 1S -0.06347 -0.11318 -0.14086 0.03167 -0.00660 38 14 H 1S 0.34270 -0.18802 0.01655 -0.45153 0.02870 39 15 O 1S -0.00615 0.00103 0.00538 -0.00227 0.01536 40 1PX 0.00887 0.00708 0.00614 0.01482 0.00161 41 1PY -0.03523 -0.01299 0.01133 -0.01779 0.02820 42 1PZ 0.00584 0.00856 0.00661 0.00329 0.08549 43 16 O 1S -0.00259 -0.00161 0.00066 -0.00233 -0.00477 44 1PX -0.01407 -0.00546 0.00169 -0.00889 -0.03459 45 1PY -0.02514 -0.00462 -0.00859 0.00901 -0.02206 46 1PZ -0.02382 -0.00527 -0.00199 -0.00049 -0.07227 47 17 S 1S 0.00494 0.00182 0.00043 0.00513 0.00454 48 1PX -0.00342 -0.00418 -0.00251 -0.00005 -0.01030 49 1PY -0.01473 -0.00718 0.00920 -0.01199 0.04187 50 1PZ -0.00187 -0.00001 -0.00546 -0.00179 0.02660 51 1D 0 0.06600 0.00288 0.09678 -0.09688 0.44838 52 1D+1 -0.13934 -0.03620 0.01018 -0.06660 -0.34344 53 1D-1 -0.00333 -0.04256 0.02307 0.10116 0.75652 54 1D+2 -0.01289 -0.01061 0.05542 -0.07953 -0.01222 55 1D-2 -0.14837 -0.04434 -0.02940 0.07133 0.20742 56 18 H 1S -0.29401 -0.44125 -0.10121 -0.32571 0.01914 57 19 H 1S -0.10241 -0.36185 0.01217 0.35218 -0.03240 56 57 V V Eigenvalues -- 0.23119 0.26575 1 1 C 1S 0.04572 0.00351 2 1PX 0.00392 0.00344 3 1PY -0.04036 0.00244 4 1PZ 0.03641 -0.00120 5 2 C 1S 0.09119 0.02848 6 1PX -0.04065 -0.02285 7 1PY -0.02119 -0.00584 8 1PZ -0.09751 -0.03763 9 3 C 1S 0.00336 0.00326 10 1PX 0.03644 -0.00150 11 1PY 0.00819 -0.00028 12 1PZ 0.00486 0.00220 13 4 C 1S -0.01592 0.00279 14 1PX -0.04890 0.01085 15 1PY -0.03947 0.00546 16 1PZ 0.00446 0.00212 17 5 C 1S -0.08663 0.03903 18 1PX 0.04891 -0.03001 19 1PY 0.07822 -0.01713 20 1PZ 0.03738 -0.03105 21 6 C 1S 0.02556 -0.00625 22 1PX 0.00314 0.00273 23 1PY 0.03918 -0.00460 24 1PZ -0.03869 0.00707 25 7 H 1S 0.02926 -0.00003 26 8 H 1S -0.07185 0.00051 27 9 H 1S -0.07240 -0.01468 28 10 C 1S -0.05068 0.00020 29 1PX -0.01819 0.00056 30 1PY -0.01136 -0.00036 31 1PZ -0.00084 -0.00054 32 11 C 1S 0.08392 -0.00603 33 1PX 0.02064 -0.00094 34 1PY -0.00739 0.00413 35 1PZ -0.00577 -0.00042 36 12 H 1S 0.00351 -0.00764 37 13 H 1S 0.00234 0.00073 38 14 H 1S -0.07515 0.00364 39 15 O 1S 0.01361 0.01771 40 1PX -0.14015 -0.06744 41 1PY 0.12183 0.08048 42 1PZ -0.02624 0.00584 43 16 O 1S 0.00585 -0.13304 44 1PX 0.01903 -0.32360 45 1PY -0.04816 -0.02195 46 1PZ -0.01477 0.11335 47 17 S 1S -0.01994 0.06844 48 1PX 0.01015 -0.24333 49 1PY 0.10688 0.02067 50 1PZ 0.06444 0.05240 51 1D 0 0.66695 -0.23991 52 1D+1 0.31269 -0.47021 53 1D-1 -0.19709 -0.14706 54 1D+2 0.49940 0.63154 55 1D-2 -0.17564 0.28204 56 18 H 1S -0.04252 0.00129 57 19 H 1S 0.05366 -0.00045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00466 1.05460 3 1PY -0.06763 0.00943 1.05705 4 1PZ 0.02247 0.01574 -0.03818 1.03199 5 2 C 1S 0.23695 0.16042 -0.02681 -0.42248 1.09977 6 1PX -0.18619 0.05185 0.03798 0.32031 0.07294 7 1PY 0.03262 0.01500 0.07674 -0.04221 -0.08130 8 1PZ 0.42253 0.32581 -0.06291 -0.54916 0.02840 9 3 C 1S -0.01027 -0.00800 -0.00094 0.02251 0.23890 10 1PX 0.01051 0.00902 -0.00132 -0.03101 -0.31633 11 1PY 0.01078 0.00381 0.00464 -0.02851 -0.29464 12 1PZ 0.00394 0.03850 0.01714 -0.00015 0.03099 13 4 C 1S -0.01418 -0.04683 -0.01513 -0.01160 -0.01071 14 1PX 0.00679 0.06679 0.01984 0.03073 -0.00737 15 1PY 0.00736 0.00145 0.00003 -0.00717 0.01279 16 1PZ -0.00665 -0.03539 -0.00590 -0.00362 0.00162 17 5 C 1S -0.00168 0.01350 -0.01250 0.00525 -0.03835 18 1PX -0.00339 -0.04526 -0.00018 -0.01624 0.01139 19 1PY 0.01250 -0.02810 0.02757 0.00863 0.02396 20 1PZ -0.00142 -0.03637 -0.02981 0.00218 0.01635 21 6 C 1S 0.31988 -0.13709 0.46595 0.14826 0.00278 22 1PX 0.14471 0.75480 0.29692 0.34685 -0.01994 23 1PY -0.46513 0.31316 -0.47324 -0.16615 0.00090 24 1PZ -0.14028 0.34938 -0.12587 0.19202 -0.00157 25 7 H 1S 0.00345 0.00285 0.00110 -0.00529 -0.02042 26 8 H 1S 0.58225 -0.07589 -0.65420 0.42818 -0.02254 27 9 H 1S -0.01741 -0.01003 0.00145 0.02431 0.55340 28 10 C 1S 0.01439 0.00188 -0.00131 -0.02533 -0.01894 29 1PX -0.02770 -0.01055 0.00379 0.04497 0.02338 30 1PY 0.00822 0.01068 0.00044 -0.01118 0.02536 31 1PZ -0.03542 -0.04753 0.00018 0.04371 -0.01475 32 11 C 1S 0.00212 0.00947 0.00142 0.00267 0.01734 33 1PX -0.00359 -0.01771 -0.00368 -0.00714 -0.00969 34 1PY -0.00390 -0.00848 -0.00299 -0.00227 -0.02272 35 1PZ -0.00258 -0.00863 -0.00239 -0.00632 0.00455 36 12 H 1S 0.03712 -0.01980 0.04221 0.00990 0.01365 37 13 H 1S -0.01674 0.00318 -0.02113 -0.00603 0.04401 38 14 H 1S -0.00136 -0.01436 -0.00303 -0.00458 0.00444 39 15 O 1S 0.01268 0.04687 -0.00332 -0.00379 0.07330 40 1PX 0.02748 0.02907 -0.01253 -0.01908 0.25749 41 1PY 0.00624 0.01432 -0.00162 -0.00776 -0.07452 42 1PZ -0.05745 -0.04304 0.00314 0.07246 0.26839 43 16 O 1S 0.00253 0.00657 0.00044 -0.00405 0.00096 44 1PX 0.01215 0.00820 -0.00087 -0.02326 -0.00616 45 1PY -0.00655 -0.02976 -0.00007 0.00087 -0.00999 46 1PZ 0.00283 -0.04728 -0.00381 -0.02076 -0.00181 47 17 S 1S -0.00637 -0.01099 -0.00019 0.00806 0.04193 48 1PX -0.00101 0.04757 0.00443 0.01055 0.02356 49 1PY 0.01609 0.06070 -0.00176 -0.00310 -0.02525 50 1PZ -0.01661 0.11677 0.01629 0.07274 -0.02066 51 1D 0 0.00391 -0.01270 -0.00332 -0.00994 -0.00120 52 1D+1 -0.00825 0.02024 0.00140 0.01920 -0.00126 53 1D-1 0.00082 0.01744 0.00118 0.00211 -0.01524 54 1D+2 0.00550 0.02279 -0.00293 -0.00657 0.00039 55 1D-2 0.00479 0.01842 0.00123 -0.00157 -0.00454 56 18 H 1S -0.00068 0.00490 0.00069 0.00236 -0.00706 57 19 H 1S -0.00623 -0.00203 -0.00009 0.01273 0.05510 6 7 8 9 10 6 1PX 0.84780 7 1PY 0.00537 1.01796 8 1PZ -0.08969 0.06513 0.87284 9 3 C 1S 0.33699 0.32424 -0.04956 1.11194 10 1PX -0.31497 -0.37881 0.07569 -0.03101 0.97879 11 1PY -0.39346 -0.27540 0.04511 -0.00963 0.00668 12 1PZ 0.06483 0.03098 0.12654 0.00464 0.00490 13 4 C 1S -0.02097 -0.01960 -0.00450 0.27776 -0.13624 14 1PX -0.00221 -0.02471 -0.00127 0.14878 0.04286 15 1PY 0.03403 0.02143 0.00288 -0.43117 0.18409 16 1PZ 0.00857 0.00840 0.00084 -0.11308 0.08606 17 5 C 1S 0.02293 -0.01806 0.00213 -0.01537 0.00611 18 1PX -0.06309 0.00178 -0.02748 -0.02558 0.00927 19 1PY -0.01852 -0.00533 0.01482 0.01056 0.00845 20 1PZ -0.03305 0.01879 -0.07051 0.01687 -0.00853 21 6 C 1S -0.00703 -0.00202 -0.00757 -0.01611 0.01014 22 1PX 0.01723 -0.01299 0.00587 -0.04311 0.05010 23 1PY -0.00750 0.00494 0.02736 -0.00914 0.00511 24 1PZ 0.01501 -0.02488 0.02544 -0.00753 0.01680 25 7 H 1S -0.01916 -0.01934 0.00372 -0.00946 -0.01555 26 8 H 1S 0.01354 -0.00777 -0.01399 0.02798 -0.03333 27 9 H 1S 0.20266 -0.74200 -0.23310 -0.01916 0.02810 28 10 C 1S -0.01094 0.00045 0.00846 0.33623 0.45993 29 1PX 0.02331 0.02682 -0.00482 -0.48898 -0.43581 30 1PY 0.00205 0.00752 -0.00318 0.13375 0.13719 31 1PZ 0.02159 -0.01917 0.00701 0.14880 0.39426 32 11 C 1S 0.02681 0.02393 -0.00140 -0.01140 0.00103 33 1PX -0.01345 -0.01318 0.00185 -0.00565 0.00201 34 1PY -0.03583 -0.02730 0.00170 0.02808 -0.01834 35 1PZ 0.01607 0.00809 0.00149 0.00608 -0.00407 36 12 H 1S -0.00261 0.00373 0.00196 0.03912 -0.01770 37 13 H 1S -0.02582 0.00412 0.07637 0.00324 -0.00169 38 14 H 1S 0.00354 0.00588 -0.00056 -0.01596 0.00504 39 15 O 1S -0.20467 0.08878 -0.18066 0.00531 -0.00008 40 1PX -0.29268 0.20025 -0.40272 -0.06072 0.04770 41 1PY 0.15049 0.07038 0.11264 -0.04811 0.03773 42 1PZ -0.47736 0.19260 -0.26529 0.00499 0.00098 43 16 O 1S 0.00138 0.00104 0.00269 -0.00327 0.00320 44 1PX 0.00608 0.00781 0.00549 -0.00513 0.00622 45 1PY 0.05358 -0.03460 0.04188 0.00188 -0.00614 46 1PZ -0.00311 -0.00282 -0.00180 0.00779 -0.01164 47 17 S 1S -0.06774 0.01536 -0.06433 0.00178 -0.00600 48 1PX -0.01460 0.00130 -0.01179 -0.01726 0.01538 49 1PY -0.05648 0.05014 -0.01886 0.00101 0.01171 50 1PZ 0.03348 -0.00937 0.02638 -0.01298 0.02063 51 1D 0 -0.00540 0.00403 -0.00788 0.00576 -0.00620 52 1D+1 -0.00416 0.00348 -0.00266 0.00176 -0.00181 53 1D-1 0.04433 -0.02362 0.03099 -0.00290 0.00252 54 1D+2 -0.00388 0.00399 -0.00597 -0.01356 0.01420 55 1D-2 -0.01359 0.00846 -0.00582 0.00583 -0.00400 56 18 H 1S -0.01064 -0.01044 -0.00019 0.05340 -0.01879 57 19 H 1S 0.06086 0.05157 -0.01278 -0.00488 -0.00608 11 12 13 14 15 11 1PY 0.97446 12 1PZ -0.00728 0.98225 13 4 C 1S 0.43723 0.11302 1.08865 14 1PX 0.23068 0.10225 0.00446 0.92467 15 1PY -0.54442 -0.17642 -0.01122 0.00390 0.94867 16 1PZ -0.19413 0.17760 -0.00703 0.01581 -0.00065 17 5 C 1S -0.01784 -0.00280 0.24101 -0.40820 0.01173 18 1PX -0.04303 -0.00994 0.44726 -0.57692 0.02046 19 1PY 0.01571 -0.00347 -0.00799 0.00218 0.08378 20 1PZ 0.01886 -0.00191 -0.16444 0.28115 -0.01466 21 6 C 1S -0.00154 -0.00816 -0.00168 -0.00039 -0.00063 22 1PX 0.04703 -0.00536 0.00534 -0.00659 -0.01923 23 1PY -0.00171 -0.01104 0.00119 0.00213 -0.00171 24 1PZ 0.02294 0.00590 0.00995 -0.01957 0.00262 25 7 H 1S -0.01362 0.00058 0.05452 0.02798 -0.07024 26 8 H 1S -0.02785 -0.00353 0.00622 -0.00452 -0.00406 27 9 H 1S 0.01827 -0.00938 0.03830 0.01640 -0.04896 28 10 C 1S -0.11857 -0.14274 -0.01084 -0.00616 0.01073 29 1PX 0.13245 0.39120 0.01305 0.00094 -0.02142 30 1PY 0.11563 -0.18239 -0.02708 -0.00005 0.02825 31 1PZ -0.17504 0.82411 -0.00121 0.00239 0.00306 32 11 C 1S -0.01760 -0.00210 0.33574 0.27149 0.41104 33 1PX 0.00476 0.00260 -0.28948 0.03160 -0.36618 34 1PY 0.03322 0.01217 -0.43927 -0.36710 -0.35538 35 1PZ 0.00487 0.00506 0.05924 0.31674 -0.02013 36 12 H 1S 0.04997 0.00894 -0.00096 0.00401 0.00957 37 13 H 1S 0.00034 0.00541 0.02685 -0.04009 0.00040 38 14 H 1S -0.02442 -0.00512 -0.00913 0.01487 -0.01722 39 15 O 1S -0.01559 0.01921 -0.00709 0.00453 0.00564 40 1PX 0.05993 -0.02885 -0.01557 0.02184 0.00115 41 1PY 0.04728 -0.02125 -0.01053 0.00806 0.00078 42 1PZ -0.01056 0.01009 -0.01698 0.01027 0.01209 43 16 O 1S 0.00621 -0.00349 0.01127 -0.01787 -0.00168 44 1PX 0.01229 -0.00586 0.03128 -0.04317 -0.00160 45 1PY -0.00251 -0.00522 0.01225 -0.01132 -0.00608 46 1PZ -0.00823 -0.00384 -0.00104 0.00560 0.00166 47 17 S 1S -0.00422 -0.00171 -0.01125 0.01546 0.00023 48 1PX 0.02425 -0.01137 0.02912 -0.04937 -0.00946 49 1PY -0.00263 0.02055 -0.00541 -0.00174 0.01102 50 1PZ -0.00121 0.01850 -0.00756 0.01663 -0.00037 51 1D 0 -0.00613 0.00338 -0.01338 0.02203 0.00070 52 1D+1 -0.01015 0.00599 -0.00640 0.00151 0.00097 53 1D-1 0.00398 -0.00094 -0.00213 0.00249 -0.00134 54 1D+2 0.01394 -0.00385 0.01812 -0.03277 -0.00437 55 1D-2 -0.00791 0.00416 0.00277 -0.01145 0.00342 56 18 H 1S 0.07399 0.01698 -0.00727 -0.02045 0.00253 57 19 H 1S 0.01759 0.00498 -0.01697 -0.01039 0.02265 16 17 18 19 20 16 1PZ 0.94771 17 5 C 1S 0.14904 1.13461 18 1PX 0.30459 -0.05400 1.06556 19 1PY 0.00059 0.03808 -0.01288 1.11641 20 1PZ 0.06146 -0.03806 0.04252 0.04857 1.10627 21 6 C 1S 0.00598 0.23476 -0.05364 -0.33819 0.32013 22 1PX 0.03044 0.04932 0.16652 -0.05219 0.14624 23 1PY 0.01184 0.31938 -0.05306 -0.33064 0.41517 24 1PZ -0.00702 -0.30873 0.10936 0.37466 -0.24244 25 7 H 1S -0.01965 -0.00783 -0.01418 0.00258 0.00634 26 8 H 1S 0.00564 0.04310 -0.00590 -0.05780 0.05774 27 9 H 1S -0.01213 0.01293 0.00072 -0.00329 0.00068 28 10 C 1S 0.00266 0.01766 0.03321 -0.00210 -0.01207 29 1PX -0.00227 -0.02419 -0.04410 0.00057 0.01508 30 1PY 0.00275 0.01122 0.01618 0.00019 -0.00676 31 1PZ 0.01349 -0.00011 0.00487 0.00102 -0.00216 32 11 C 1S -0.05712 -0.01659 -0.01391 -0.01657 0.00107 33 1PX 0.31966 0.03465 0.02719 -0.00220 -0.03270 34 1PY -0.02280 -0.00259 0.02228 -0.00134 -0.00161 35 1PZ 0.82270 -0.00169 -0.02576 -0.00409 -0.04578 36 12 H 1S 0.00806 0.53734 -0.23560 0.73390 0.26197 37 13 H 1S 0.00367 -0.01821 0.00095 0.01857 -0.02755 38 14 H 1S -0.00680 0.05291 0.07692 0.00725 -0.02709 39 15 O 1S 0.00145 0.01390 -0.02788 0.00602 -0.02823 40 1PX 0.00499 0.00075 -0.01019 -0.01687 -0.01453 41 1PY -0.01027 -0.01915 0.02152 0.03462 0.04049 42 1PZ 0.01046 -0.02874 0.03424 0.01957 0.04727 43 16 O 1S -0.00540 0.00736 0.00921 -0.00085 -0.01831 44 1PX 0.00960 -0.05719 0.09327 0.04472 0.08475 45 1PY 0.00568 -0.02826 0.03021 -0.01619 0.03677 46 1PZ 0.02090 -0.11885 0.12138 0.05720 0.18047 47 17 S 1S 0.00680 0.06591 -0.10461 -0.05652 -0.13612 48 1PX -0.03270 0.17230 -0.12335 -0.09729 -0.29352 49 1PY -0.00709 0.07922 -0.09617 0.04500 -0.13627 50 1PZ -0.01093 0.32029 -0.40533 -0.18652 -0.47675 51 1D 0 0.00057 0.00385 -0.02643 -0.02026 0.02232 52 1D+1 -0.00589 0.08644 -0.10128 -0.06180 -0.14084 53 1D-1 -0.00727 0.04094 -0.05552 0.00686 -0.06524 54 1D+2 -0.00775 0.03395 -0.00606 -0.03682 -0.07177 55 1D-2 -0.00501 0.03416 -0.03124 -0.00082 -0.06798 56 18 H 1S 0.01040 -0.01895 -0.02582 -0.00067 0.00790 57 19 H 1S 0.00673 0.00422 0.00579 -0.00169 -0.00255 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX -0.02777 0.97525 23 1PY 0.01691 -0.01572 0.95439 24 1PZ 0.07451 -0.03641 0.03587 1.02210 25 7 H 1S -0.00127 0.00396 -0.00086 0.00285 0.84101 26 8 H 1S -0.01570 -0.01233 0.00412 0.00821 -0.00256 27 9 H 1S 0.03433 0.01719 -0.04373 -0.01065 0.01854 28 10 C 1S 0.00390 0.00540 0.00253 -0.00063 0.55636 29 1PX -0.00738 -0.02159 -0.00504 -0.00445 0.18949 30 1PY 0.00291 0.00643 0.00163 0.00097 -0.76441 31 1PZ -0.00225 -0.03681 -0.00854 -0.01540 -0.18208 32 11 C 1S 0.01552 -0.00373 0.01579 -0.02149 0.00544 33 1PX -0.02772 -0.00454 -0.03187 0.03224 0.00648 34 1PY -0.00862 0.01005 -0.00749 0.01528 0.00060 35 1PZ -0.03688 -0.03858 -0.05051 0.03218 0.00075 36 12 H 1S -0.00086 0.00288 0.00792 -0.00019 0.00868 37 13 H 1S 0.58248 -0.33509 0.18467 0.68890 0.00012 38 14 H 1S -0.00390 0.00301 -0.00366 0.00765 -0.00200 39 15 O 1S -0.00795 0.01773 0.00252 0.01866 0.00038 40 1PX 0.00155 0.04369 0.02078 0.01604 0.00688 41 1PY -0.01527 -0.02105 -0.01061 0.00678 0.00417 42 1PZ -0.02624 0.10084 0.00985 0.06721 0.00198 43 16 O 1S -0.00356 -0.00064 -0.00305 0.00326 0.00043 44 1PX -0.01871 -0.00656 -0.01600 0.01514 0.00099 45 1PY 0.01253 -0.01406 0.00204 -0.02209 -0.00134 46 1PZ -0.00513 0.01527 0.00422 0.00535 -0.00091 47 17 S 1S 0.01208 0.03709 0.02105 0.00188 -0.00035 48 1PX -0.00137 0.00216 -0.00769 0.00987 0.00143 49 1PY -0.01703 0.03243 0.00402 0.04731 0.00166 50 1PZ 0.00509 -0.04684 -0.01711 -0.01914 -0.00037 51 1D 0 0.01400 -0.00430 0.01848 -0.02714 -0.00026 52 1D+1 0.00301 -0.00736 0.00159 -0.00971 -0.00113 53 1D-1 -0.00820 -0.01672 -0.01235 0.00564 -0.00001 54 1D+2 -0.00214 -0.00806 -0.00272 0.00110 0.00082 55 1D-2 -0.00756 -0.00030 -0.00734 0.01261 -0.00067 56 18 H 1S 0.00199 0.00111 0.00171 -0.00291 0.00707 57 19 H 1S -0.00131 -0.01149 -0.00136 -0.00393 0.00412 26 27 28 29 30 26 8 H 1S 0.83068 27 9 H 1S -0.00865 0.85071 28 10 C 1S -0.00281 -0.00795 1.12098 29 1PX 0.00736 0.00643 0.06285 1.04353 30 1PY -0.00116 -0.00859 -0.01775 0.03462 1.14181 31 1PZ 0.00875 0.00729 -0.02060 0.00021 0.01221 32 11 C 1S 0.00396 -0.00725 -0.01566 -0.00598 -0.01398 33 1PX -0.00525 0.00330 -0.01551 -0.03299 0.00194 34 1PY -0.00270 0.01012 0.00612 0.00455 -0.00314 35 1PZ -0.00608 -0.00160 0.00039 -0.04378 0.03817 36 12 H 1S -0.00843 0.00801 -0.00552 0.00675 -0.00400 37 13 H 1S -0.00792 -0.01312 0.00369 -0.00587 0.00186 38 14 H 1S 0.00046 -0.00274 0.00052 -0.00152 0.01047 39 15 O 1S 0.00889 -0.01119 0.00614 -0.00213 -0.00357 40 1PX 0.02127 -0.00082 0.01763 -0.00002 -0.01086 41 1PY -0.00382 0.00450 0.00379 -0.00093 -0.00235 42 1PZ 0.03413 -0.01701 0.01672 -0.00514 -0.00900 43 16 O 1S -0.00159 0.00256 0.00115 -0.00168 0.00004 44 1PX -0.00657 -0.01166 0.00245 -0.00400 0.00039 45 1PY -0.00261 0.04087 -0.00291 -0.00173 0.00444 46 1PZ -0.00050 -0.00352 -0.00104 0.00220 0.00019 47 17 S 1S 0.01058 0.01465 0.00242 0.00029 -0.00127 48 1PX 0.00022 0.03266 0.00538 -0.00759 0.00030 49 1PY -0.00291 -0.09500 0.00462 -0.00041 -0.00629 50 1PZ 0.00623 0.01076 0.00008 -0.00474 0.00197 51 1D 0 0.00313 -0.01227 -0.00131 0.00301 -0.00063 52 1D+1 0.00354 -0.00460 -0.00004 0.00032 0.00057 53 1D-1 -0.00440 0.01637 -0.00191 -0.00015 0.00162 54 1D+2 -0.00130 -0.00184 0.00306 -0.00366 -0.00018 55 1D-2 -0.00152 -0.02628 0.00077 -0.00018 -0.00023 56 18 H 1S -0.00004 0.00905 0.00610 0.00303 0.00353 57 19 H 1S 0.00690 0.00115 0.55445 0.58764 0.55257 31 32 33 34 35 31 1PZ 1.01453 32 11 C 1S 0.00457 1.12111 33 1PX -0.08508 0.03519 1.11305 34 1PY 0.02328 0.05482 -0.05072 1.07411 35 1PZ -0.21216 -0.00896 -0.02689 0.01999 1.07628 36 12 H 1S -0.00194 -0.01013 -0.00176 0.01319 -0.01093 37 13 H 1S -0.00527 -0.00356 0.01103 0.00193 0.01514 38 14 H 1S 0.00110 0.55447 0.74923 -0.02725 -0.30039 39 15 O 1S 0.02299 0.00271 -0.00032 -0.00460 0.00559 40 1PX 0.09063 0.00014 0.00615 -0.00279 0.01903 41 1PY 0.02105 -0.00226 0.00378 0.00004 0.00665 42 1PZ 0.05815 0.00303 -0.00997 -0.00256 -0.01876 43 16 O 1S 0.00105 -0.00103 -0.00013 0.00233 -0.00634 44 1PX -0.00208 -0.00703 -0.01045 0.01448 -0.05001 45 1PY -0.01924 -0.00166 -0.00199 0.00423 -0.01048 46 1PZ -0.00132 -0.00583 -0.01069 0.01029 -0.03830 47 17 S 1S 0.01412 0.00601 0.00394 -0.01040 0.02711 48 1PX 0.00828 0.00494 0.01076 -0.00616 0.02688 49 1PY 0.01938 0.00198 0.00259 -0.00590 0.01174 50 1PZ -0.00940 0.01660 0.02587 -0.02908 0.10549 51 1D 0 0.00093 0.00245 -0.00214 -0.00284 0.00394 52 1D+1 -0.00039 0.00464 0.00926 -0.00851 0.03159 53 1D-1 -0.00798 0.00021 0.00533 -0.00272 0.01400 54 1D+2 0.00456 -0.00161 0.00281 0.00416 -0.00483 55 1D-2 0.00074 0.00066 0.00196 -0.00156 0.00324 56 18 H 1S -0.00221 0.55667 -0.28878 0.72440 0.21030 57 19 H 1S -0.05925 0.00115 0.00449 -0.00979 -0.00168 36 37 38 39 40 36 12 H 1S 0.81849 37 13 H 1S -0.01282 0.84560 38 14 H 1S 0.00643 0.00612 0.83486 39 15 O 1S 0.01095 0.00781 -0.00067 1.87966 40 1PX -0.00975 0.00542 -0.00410 -0.07554 1.57570 41 1PY 0.04197 0.00477 -0.00184 -0.09891 0.22345 42 1PZ 0.01844 -0.00205 -0.00089 -0.18754 -0.21624 43 16 O 1S -0.00087 0.00321 0.00213 0.01489 0.04301 44 1PX 0.00467 0.00268 0.00773 0.00131 0.12872 45 1PY -0.02356 -0.00936 0.00205 0.11266 -0.09561 46 1PZ 0.00180 -0.00932 0.00226 -0.00491 -0.03771 47 17 S 1S 0.00056 0.00528 -0.00283 0.00550 -0.12741 48 1PX -0.01919 0.01998 0.00292 0.08502 0.08524 49 1PY 0.03760 0.01529 -0.00007 -0.23661 0.31902 50 1PZ -0.00495 0.02841 -0.00794 -0.01423 -0.00895 51 1D 0 -0.00221 -0.00715 -0.00301 -0.02497 0.01716 52 1D+1 -0.01373 0.00337 -0.00155 -0.01223 -0.04880 53 1D-1 0.01844 0.00540 -0.00063 0.04148 -0.01677 54 1D+2 -0.02475 0.00732 0.00370 -0.01036 0.16498 55 1D-2 0.00206 0.00715 0.00139 -0.04549 0.03188 56 18 H 1S 0.01691 -0.00191 0.00822 -0.00093 0.00164 57 19 H 1S -0.00231 -0.00026 0.03231 -0.00054 -0.01569 41 42 43 44 45 41 1PY 1.55202 42 1PZ -0.03564 1.56532 43 16 O 1S 0.04937 -0.02170 1.88290 44 1PX 0.00021 -0.10883 -0.25759 1.34887 45 1PY 0.20462 0.11269 -0.02458 0.00690 1.68104 46 1PZ -0.04545 -0.04116 0.08469 0.09469 -0.00837 47 17 S 1S 0.11280 0.03574 0.07840 0.24664 -0.03844 48 1PX 0.33347 0.02458 -0.33427 -0.58834 -0.14244 49 1PY -0.55662 -0.22715 -0.04578 -0.22807 0.51703 50 1PZ -0.01727 0.22059 0.11984 0.45536 0.07019 51 1D 0 -0.13525 -0.06345 -0.02995 -0.04680 -0.08538 52 1D+1 -0.07732 0.06417 -0.03821 -0.21691 -0.07020 53 1D-1 0.08390 -0.05628 0.00081 -0.01812 0.10307 54 1D+2 0.03423 -0.07252 0.05862 0.16871 0.05218 55 1D-2 -0.24815 -0.08340 0.00477 0.02849 -0.35380 56 18 H 1S 0.00094 -0.00244 -0.00019 -0.00252 0.00003 57 19 H 1S -0.00931 -0.00454 -0.00106 -0.00207 0.00255 46 47 48 49 50 46 1PZ 1.74679 47 17 S 1S 0.00281 1.85309 48 1PX 0.36842 0.08561 0.73960 49 1PY 0.09896 0.18220 0.03188 0.81735 50 1PZ 0.24404 -0.26195 0.01118 -0.09832 1.03851 51 1D 0 0.19253 0.06093 0.06614 0.09010 -0.02276 52 1D+1 -0.24132 -0.00405 0.09339 0.03941 0.00482 53 1D-1 -0.06671 -0.04317 0.02266 0.00106 0.05928 54 1D+2 -0.21123 -0.07247 -0.12937 -0.00098 0.10652 55 1D-2 -0.03330 0.04083 -0.02361 0.01498 0.01170 56 18 H 1S -0.00196 0.00126 0.00215 -0.00070 0.00389 57 19 H 1S 0.00253 0.00043 -0.00483 -0.00338 -0.00238 51 52 53 54 55 51 1D 0 0.04855 52 1D+1 -0.00625 0.09433 53 1D-1 -0.01836 0.01230 0.02514 54 1D+2 -0.03719 -0.00077 0.01752 0.08312 55 1D-2 0.03482 0.02981 -0.02593 0.00200 0.11280 56 18 H 1S 0.00088 0.00048 0.00050 -0.00016 -0.00092 57 19 H 1S 0.00138 0.00125 0.00008 -0.00310 0.00087 56 57 56 18 H 1S 0.83819 57 19 H 1S -0.00226 0.84058 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05460 3 1PY 0.00000 0.00000 1.05705 4 1PZ 0.00000 0.00000 0.00000 1.03199 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09977 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84780 7 1PY 0.00000 1.01796 8 1PZ 0.00000 0.00000 0.87284 9 3 C 1S 0.00000 0.00000 0.00000 1.11194 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97879 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97446 12 1PZ 0.00000 0.98225 13 4 C 1S 0.00000 0.00000 1.08865 14 1PX 0.00000 0.00000 0.00000 0.92467 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94867 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94771 17 5 C 1S 0.00000 1.13461 18 1PX 0.00000 0.00000 1.06556 19 1PY 0.00000 0.00000 0.00000 1.11641 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10627 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX 0.00000 0.97525 23 1PY 0.00000 0.00000 0.95439 24 1PZ 0.00000 0.00000 0.00000 1.02210 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84101 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83068 27 9 H 1S 0.00000 0.85071 28 10 C 1S 0.00000 0.00000 1.12098 29 1PX 0.00000 0.00000 0.00000 1.04353 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14181 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01453 32 11 C 1S 0.00000 1.12111 33 1PX 0.00000 0.00000 1.11305 34 1PY 0.00000 0.00000 0.00000 1.07411 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.81849 37 13 H 1S 0.00000 0.84560 38 14 H 1S 0.00000 0.00000 0.83486 39 15 O 1S 0.00000 0.00000 0.00000 1.87966 40 1PX 0.00000 0.00000 0.00000 0.00000 1.57570 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.55202 42 1PZ 0.00000 1.56532 43 16 O 1S 0.00000 0.00000 1.88290 44 1PX 0.00000 0.00000 0.00000 1.34887 45 1PY 0.00000 0.00000 0.00000 0.00000 1.68104 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.74679 47 17 S 1S 0.00000 1.85309 48 1PX 0.00000 0.00000 0.73960 49 1PY 0.00000 0.00000 0.00000 0.81735 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.03851 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.04855 52 1D+1 0.00000 0.09433 53 1D-1 0.00000 0.00000 0.02514 54 1D+2 0.00000 0.00000 0.00000 0.08312 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.11280 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 0.83819 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05460 3 1PY 1.05705 4 1PZ 1.03199 5 2 C 1S 1.09977 6 1PX 0.84780 7 1PY 1.01796 8 1PZ 0.87284 9 3 C 1S 1.11194 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94771 17 5 C 1S 1.13461 18 1PX 1.06556 19 1PY 1.11641 20 1PZ 1.10627 21 6 C 1S 1.11027 22 1PX 0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.84101 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 O 1S 1.87966 40 1PX 1.57570 41 1PY 1.55202 42 1PZ 1.56532 43 16 O 1S 1.88290 44 1PX 1.34887 45 1PY 1.68104 46 1PZ 1.74679 47 17 S 1S 1.85309 48 1PX 0.73960 49 1PY 0.81735 50 1PZ 1.03851 51 1D 0 0.04855 52 1D+1 0.09433 53 1D-1 0.02514 54 1D+2 0.08312 55 1D-2 0.11280 56 18 H 1S 0.83819 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.840579 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422855 6 C -0.062008 7 H 0.158994 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.165137 15 O -0.572709 16 O -0.659602 17 S 1.187507 18 H 0.161806 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 15 O -0.572709 16 O -0.659602 17 S 1.187507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264840859D+02 E-N=-6.304227896172D+02 KE=-3.450288743456D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288743456D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|NA2615|15-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1565556626,0.91030057 16,-0.0114286628|C,0.4114692684,0.999220865,-1.4053388759|C,1.50842965 97,2.0658557876,-1.412123394|C,1.0192172422,3.3682008292,-0.8916723266 |C,-0.3832051244,3.2850656774,-0.3471530708|C,-0.5562653434,2.07873157 68,0.5168667319|H,3.0645249667,0.8503799679,-2.2089327129|H,-0.2358532 235,-0.0565769841,0.4630349498|H,0.7108600029,0.0300034866,-1.85103315 88|C,2.7473004168,1.8140367145,-1.8344914464|C,1.71782337,4.5067612102 ,-0.9056769187|H,-0.7285831023,4.2192527492,0.1305961389|H,-1.01851673 42,2.1995175993,1.4896759117|H,2.7202359917,4.5854001456,-1.3019374988 |O,-0.6176034952,1.4749309537,-2.3038698379|O,-2.7690879245,2.65850552 61,-1.416100548|S,-1.4114261895,2.9128693916,-1.8774549703|H,1.3454339 137,5.4428481963,-0.517073107|H,3.5390895274,2.5508226555,-1.839428203 3||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.722e-009|RM SF=8.330e-006|Dipole=1.4275818,0.4469439,0.261617|PG=C01 [X(C8H8O2S1)] ||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:41:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1565556626,0.9103005716,-0.0114286628 C,0,0.4114692684,0.999220865,-1.4053388759 C,0,1.5084296597,2.0658557876,-1.412123394 C,0,1.0192172422,3.3682008292,-0.8916723266 C,0,-0.3832051244,3.2850656774,-0.3471530708 C,0,-0.5562653434,2.0787315768,0.5168667319 H,0,3.0645249667,0.8503799679,-2.2089327129 H,0,-0.2358532235,-0.0565769841,0.4630349498 H,0,0.7108600029,0.0300034866,-1.8510331588 C,0,2.7473004168,1.8140367145,-1.8344914464 C,0,1.71782337,4.5067612102,-0.9056769187 H,0,-0.7285831023,4.2192527492,0.1305961389 H,0,-1.0185167342,2.1995175993,1.4896759117 H,0,2.7202359917,4.5854001456,-1.3019374988 O,0,-0.6176034952,1.4749309537,-2.3038698379 O,0,-2.7690879245,2.6585055261,-1.416100548 S,0,-1.4114261895,2.9128693916,-1.8774549703 H,0,1.3454339137,5.4428481963,-0.517073107 H,0,3.5390895274,2.5508226555,-1.8394282033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,17) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.697 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4563 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3786 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.0027 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 106.1416 calculate D2E/DX2 analytically ! ! A9 A(9,2,15) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.5186 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1862 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,17) 103.0451 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,17) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(12,5,17) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5909 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4164 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.5851 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4292 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(2,15,17) 117.0874 calculate D2E/DX2 analytically ! ! A32 A(5,17,15) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(5,17,16) 106.6462 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.5745 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.3276 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -62.776 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -129.3176 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.1944 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,15) 115.5788 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 177.7653 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.1348 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4638 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 125.2992 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 175.9452 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -4.485 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 62.6884 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,10) -117.7418 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,17) 52.9816 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,17) -63.5584 calculate D2E/DX2 analytically ! ! D19 D(9,2,15,17) 175.6716 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.233 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -173.0527 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.32 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) 7.3943 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 0.6043 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -179.4459 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.8868 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 0.0629 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.2132 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.5343 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,17) -66.0233 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,6) -135.482 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,12) -6.1609 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,17) 113.2814 calculate D2E/DX2 analytically ! ! D34 D(3,4,11,14) -0.1162 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,18) -179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,11,14) -179.3343 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,18) 1.1194 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6872 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,13) 131.4792 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,1) 179.8558 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,13) 2.0222 calculate D2E/DX2 analytically ! ! D42 D(17,5,6,1) 59.729 calculate D2E/DX2 analytically ! ! D43 D(17,5,6,13) -118.1045 calculate D2E/DX2 analytically ! ! D44 D(4,5,17,15) 58.4869 calculate D2E/DX2 analytically ! ! D45 D(4,5,17,16) 173.4139 calculate D2E/DX2 analytically ! ! D46 D(6,5,17,15) -57.7481 calculate D2E/DX2 analytically ! ! D47 D(6,5,17,16) 57.1789 calculate D2E/DX2 analytically ! ! D48 D(12,5,17,15) -179.8557 calculate D2E/DX2 analytically ! ! D49 D(12,5,17,16) -64.9288 calculate D2E/DX2 analytically ! ! D50 D(2,15,17,5) 3.9227 calculate D2E/DX2 analytically ! ! D51 D(2,15,17,16) -106.9622 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156556 0.910301 -0.011429 2 6 0 0.411469 0.999221 -1.405339 3 6 0 1.508430 2.065856 -1.412123 4 6 0 1.019217 3.368201 -0.891672 5 6 0 -0.383205 3.285066 -0.347153 6 6 0 -0.556265 2.078732 0.516867 7 1 0 3.064525 0.850380 -2.208933 8 1 0 -0.235853 -0.056577 0.463035 9 1 0 0.710860 0.030003 -1.851033 10 6 0 2.747300 1.814037 -1.834491 11 6 0 1.717823 4.506761 -0.905677 12 1 0 -0.728583 4.219253 0.130596 13 1 0 -1.018517 2.199518 1.489676 14 1 0 2.720236 4.585400 -1.301937 15 8 0 -0.617603 1.474931 -2.303870 16 8 0 -2.769088 2.658506 -1.416101 17 16 0 -1.411426 2.912869 -1.877455 18 1 0 1.345434 5.442848 -0.517073 19 1 0 3.539090 2.550823 -1.839428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863310 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475653 1.493895 7 H 3.899740 2.776080 2.129253 3.501126 4.613107 8 H 1.079933 2.241552 3.326178 3.890956 3.441612 9 H 2.216185 1.107998 2.230124 3.486978 3.748875 10 C 3.545797 2.510817 1.332895 2.508108 3.765125 11 C 4.153012 3.776117 2.501670 1.335877 2.493754 12 H 3.361034 3.745320 3.467179 2.196390 1.104643 13 H 2.158326 3.444805 3.850164 3.344996 2.226202 14 H 4.842283 4.266354 2.797985 2.131515 3.497689 15 O 2.405548 1.446599 2.380004 2.873666 2.675868 16 O 3.443058 3.587379 4.318380 3.889723 2.688431 17 S 3.011152 2.684752 3.075634 2.662165 1.880849 18 H 4.801629 4.626784 3.497393 2.133285 2.770035 19 H 4.437419 3.518225 2.131047 2.813557 4.260328 6 7 8 9 10 6 C 0.000000 7 H 4.695631 0.000000 8 H 2.159885 4.342174 0.000000 9 H 3.377846 2.518104 2.501734 0.000000 10 C 4.063557 1.081421 4.204406 2.707423 0.000000 11 C 3.618071 4.108674 5.149202 4.684980 3.028743 12 H 2.181910 5.586624 4.316945 4.852696 4.661373 13 H 1.083800 5.671958 2.599330 4.342565 5.037863 14 H 4.508536 3.858957 5.779407 5.009065 2.822198 15 O 2.885289 3.735927 3.185437 2.014371 3.414365 16 O 2.994843 6.158648 4.161743 4.382719 5.596313 17 S 2.675792 4.939421 3.959479 3.579904 4.301661 18 H 4.000347 5.187333 5.805580 5.610795 4.107200 19 H 4.748360 1.803677 5.133231 3.788607 1.081577 11 12 13 14 15 11 C 0.000000 12 H 2.672345 0.000000 13 H 4.306814 2.451630 0.000000 14 H 1.080758 3.752409 5.240593 0.000000 15 O 4.074452 3.670183 3.882879 4.671195 0.000000 16 O 4.879442 2.998643 3.423260 5.818817 2.611105 17 S 3.643768 2.491020 3.464220 4.494353 1.696953 18 H 1.079790 2.493633 4.487148 1.800364 4.773942 19 H 2.831006 4.987753 5.654920 2.258079 4.318720 16 17 18 19 16 O 0.000000 17 S 1.456295 0.000000 18 H 5.048773 3.981420 0.000000 19 H 6.323283 4.963883 3.863232 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171277 -1.361356 1.336229 2 6 0 0.401732 -1.457390 -0.055167 3 6 0 1.526445 -0.428295 -0.185799 4 6 0 1.070680 0.939923 0.169952 5 6 0 -0.334553 0.960015 0.713200 6 6 0 -0.541117 -0.127379 1.716508 7 1 0 3.051573 -1.771587 -0.820835 8 1 0 -0.277005 -2.260964 1.924262 9 1 0 0.676373 -2.481053 -0.378194 10 6 0 2.759103 -0.761645 -0.567949 11 6 0 1.799088 2.049832 0.021330 12 1 0 -0.656153 1.954011 1.072060 13 1 0 -1.002004 0.122773 2.664997 14 1 0 2.804031 2.053680 -0.376305 15 8 0 -0.612608 -1.067985 -1.010219 16 8 0 -2.733944 0.270150 -0.284134 17 16 0 -1.369111 0.431233 -0.765879 18 1 0 1.450717 3.035571 0.291335 19 1 0 3.570051 -0.051704 -0.658254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651814 0.9800491 0.8638627 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.323666985458 -2.572590776444 2.525106267032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.759164291710 -2.754067922028 -0.104250781701 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 2.884562698344 -0.809360995849 -0.351108290302 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 2.023291538185 1.776196453025 0.321162190143 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 -0.632213646631 1.814165681646 1.347751767548 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 -1.022563759928 -0.240710999122 3.243729799249 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 5.766637005267 -3.347814315090 -1.551153128268 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 -0.523463664209 -4.272603360975 3.636328308276 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 1.278159441662 -4.688511358621 -0.714683421935 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 5.213949805354 -1.439300932599 -1.073268312532 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 3.399784021210 3.873621476455 0.040308061162 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 -1.239950374282 3.692545652574 2.025900515318 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 -1.893513085109 0.232008112500 5.036113671198 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 5.298850044455 3.880892479734 -0.711112842049 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 -1.157662038442 -2.018198486286 -1.909038119666 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O16 Shell 16 SP 6 bf 43 - 46 -5.166404770195 0.510509888824 -0.536935477809 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S17 Shell 17 SPD 6 bf 47 - 55 -2.587244373995 0.814911765221 -1.447300800188 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H18 Shell 18 S 6 bf 56 - 56 2.741458605758 5.736397431697 0.550544294864 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 6.746418702759 -0.097706016152 -1.243920018187 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 351.2264840859 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise3_DA_ENDO_TS_PM6_PRODUCT_alt.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) = -0.340880980844E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 1 1 C 1S 0.19182 -0.22663 0.03510 0.32564 -0.27034 2 1PX -0.00322 -0.02632 -0.00756 -0.05053 -0.03510 3 1PY 0.08143 -0.06161 -0.03510 0.13572 -0.00523 4 1PZ -0.05929 0.06793 -0.05443 0.06005 0.03379 5 2 C 1S 0.22272 -0.32568 0.17612 -0.07226 -0.27410 6 1PX -0.05909 0.01478 -0.15980 -0.05484 -0.11657 7 1PY 0.08890 -0.08000 0.00114 -0.02285 0.02591 8 1PZ 0.00387 0.00122 -0.10524 0.16043 -0.10202 9 3 C 1S 0.15921 -0.29671 -0.21364 -0.32525 -0.26884 10 1PX -0.07403 0.06128 -0.08509 -0.13130 -0.07639 11 1PY 0.00923 0.00194 -0.11432 0.01265 0.17314 12 1PZ 0.01950 -0.01737 -0.01840 0.06989 0.02000 13 4 C 1S 0.18040 -0.25088 -0.39757 -0.11033 0.27666 14 1PX -0.06385 0.00892 -0.05182 -0.14817 -0.02925 15 1PY -0.04677 0.06064 -0.05814 0.01208 0.18085 16 1PZ 0.00785 0.00086 0.00244 0.08057 0.01137 17 5 C 1S 0.28231 -0.14383 -0.20817 0.25189 0.20642 18 1PX -0.01906 -0.09729 -0.08572 -0.03626 0.06454 19 1PY -0.08809 0.05442 -0.02947 -0.08458 0.06841 20 1PZ -0.04886 -0.01657 0.00569 0.09621 -0.06262 21 6 C 1S 0.21975 -0.17915 -0.07511 0.44145 -0.09917 22 1PX 0.02100 -0.05278 -0.02047 0.02673 -0.01939 23 1PY -0.00467 0.03895 -0.05324 -0.04921 0.12495 24 1PZ -0.10013 0.05906 0.01432 -0.05544 -0.00808 25 7 H 1S 0.01300 -0.04653 -0.05218 -0.13492 -0.13525 26 8 H 1S 0.04646 -0.06482 0.01620 0.11330 -0.11173 27 9 H 1S 0.05725 -0.10946 0.06966 -0.05328 -0.13528 28 10 C 1S 0.04093 -0.13488 -0.18221 -0.35923 -0.30150 29 1PX -0.03465 0.07585 0.05063 0.09909 0.09131 30 1PY 0.00746 -0.01701 -0.05137 -0.03617 0.02266 31 1PZ 0.00994 -0.02300 -0.02730 -0.02400 -0.02802 32 11 C 1S 0.05280 -0.11033 -0.32605 -0.15180 0.31600 33 1PX -0.02878 0.03201 0.06469 -0.01052 -0.08161 34 1PY -0.03308 0.05993 0.10816 0.05682 -0.05425 35 1PZ 0.00519 -0.00542 -0.01445 0.01592 0.01914 36 12 H 1S 0.08822 -0.03354 -0.09779 0.09582 0.10454 37 13 H 1S 0.05921 -0.04573 -0.03109 0.16770 -0.03098 38 14 H 1S 0.01404 -0.03964 -0.12365 -0.08246 0.10196 39 15 O 1S 0.30179 -0.20407 0.59898 -0.29475 0.33258 40 1PX 0.00402 -0.12759 0.06046 -0.04014 -0.06341 41 1PY 0.10049 0.02792 0.02208 -0.01398 0.10100 42 1PZ 0.11697 -0.09064 0.11236 -0.01401 -0.01495 43 16 O 1S 0.39404 0.49877 -0.10820 -0.10960 -0.21250 44 1PX 0.22868 0.20497 -0.02712 -0.02811 -0.02795 45 1PY 0.01127 0.02737 -0.02795 0.00669 -0.01512 46 1PZ -0.05399 -0.07619 0.00413 0.02952 0.01724 47 17 S 1S 0.52269 0.27361 0.01954 -0.04698 0.11103 48 1PX -0.08337 -0.28343 0.07701 0.04394 0.16378 49 1PY -0.10777 -0.00364 -0.14173 0.07034 -0.05687 50 1PZ 0.16693 0.05746 -0.05581 0.06087 -0.00884 51 1D 0 -0.02315 -0.02161 -0.00836 0.01753 -0.00102 52 1D+1 -0.01771 -0.03897 -0.00027 0.01642 0.01567 53 1D-1 0.00383 0.00044 -0.00074 0.00051 0.01259 54 1D+2 0.03955 0.04547 -0.02102 -0.00596 -0.02506 55 1D-2 -0.00323 0.01223 -0.02175 0.00748 -0.01317 56 18 H 1S 0.01854 -0.03358 -0.11813 -0.04128 0.13780 57 19 H 1S 0.01162 -0.04425 -0.08567 -0.14375 -0.09396 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 1 1 C 1S 0.24732 0.24702 0.21679 -0.10061 0.25162 2 1PX 0.04012 -0.11783 0.02916 -0.04022 0.01297 3 1PY -0.09005 0.10016 -0.04761 0.15608 -0.19328 4 1PZ -0.07410 0.19262 0.01257 0.11008 0.00825 5 2 C 1S 0.29279 -0.28844 -0.08205 -0.18977 -0.09896 6 1PX -0.07887 -0.10307 0.06627 0.00961 -0.18830 7 1PY -0.08122 -0.01624 0.10076 0.16921 -0.10952 8 1PZ 0.05293 0.04191 0.22029 -0.08914 0.13363 9 3 C 1S -0.12499 -0.10442 0.13871 0.22596 -0.20157 10 1PX -0.15767 0.24772 -0.08041 -0.08796 0.09505 11 1PY 0.01068 0.03840 0.12877 0.22684 0.13853 12 1PZ 0.05335 -0.05070 0.06762 0.05687 0.02937 13 4 C 1S 0.11744 -0.10163 0.10410 0.23470 0.22379 14 1PX 0.14670 0.18740 0.07824 0.05657 -0.16082 15 1PY 0.16510 0.12673 -0.14462 -0.24241 0.06175 16 1PZ -0.02592 -0.02685 -0.09043 -0.00998 0.07154 17 5 C 1S -0.27641 -0.22369 -0.27463 -0.11328 0.12885 18 1PX 0.08633 -0.05706 0.04161 0.16736 0.20625 19 1PY 0.04263 -0.05868 -0.09531 -0.10488 0.14104 20 1PZ -0.00690 0.11278 -0.21484 0.10646 -0.12243 21 6 C 1S -0.10872 0.31954 -0.17901 0.16358 -0.22790 22 1PX 0.03159 -0.02414 0.05198 0.03121 0.09242 23 1PY -0.16086 -0.17518 -0.23447 -0.00460 -0.12047 24 1PZ 0.02983 0.09919 -0.03039 0.06473 -0.08703 25 7 H 1S -0.13681 0.12210 -0.12063 -0.16561 0.14046 26 8 H 1S 0.12950 0.13165 0.12290 -0.08541 0.21844 27 9 H 1S 0.14705 -0.13479 -0.11552 -0.16333 -0.03239 28 10 C 1S -0.31401 0.27795 -0.15250 -0.18027 0.19338 29 1PX 0.02444 0.06895 -0.06561 -0.11171 0.22108 30 1PY -0.00471 0.03311 0.06334 0.10641 -0.00405 31 1PZ -0.00507 -0.01059 0.03675 0.04610 -0.04612 32 11 C 1S 0.37971 0.24374 -0.05581 -0.21316 -0.22149 33 1PX -0.01246 0.06670 0.01653 -0.02791 -0.19161 34 1PY -0.01921 0.01918 -0.07794 -0.16696 -0.16841 35 1PZ 0.00499 -0.01473 -0.02986 0.00416 0.05563 36 12 H 1S -0.11353 -0.09675 -0.22216 -0.11536 0.07220 37 13 H 1S -0.06128 0.17648 -0.14310 0.09847 -0.19451 38 14 H 1S 0.16304 0.15457 -0.01641 -0.12144 -0.21812 39 15 O 1S -0.02162 0.25518 -0.15807 0.17976 0.10766 40 1PX 0.11513 -0.15460 -0.21129 0.02746 -0.07187 41 1PY -0.16594 0.06510 0.29357 -0.04031 -0.08590 42 1PZ 0.07868 -0.06875 -0.03667 -0.06881 -0.00430 43 16 O 1S 0.27959 0.00281 -0.28155 0.32029 0.14415 44 1PX -0.01297 -0.00863 0.08991 -0.11358 -0.08424 45 1PY 0.00528 -0.03294 -0.03129 -0.02777 -0.00531 46 1PZ -0.02135 -0.01559 -0.04910 0.00225 0.01447 47 17 S 1S -0.20611 -0.03160 0.33922 -0.31855 -0.13039 48 1PX -0.16887 -0.03472 0.10901 -0.10080 -0.00107 49 1PY 0.01820 -0.13262 -0.11651 -0.06664 0.01444 50 1PZ -0.03874 -0.08170 -0.07736 -0.07577 -0.00505 51 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 52 1D+1 -0.02123 -0.01483 0.00219 -0.01821 0.00637 53 1D-1 -0.01634 0.00044 0.00565 -0.00819 0.00364 54 1D+2 0.02558 -0.01898 -0.02349 0.01422 0.00061 55 1D-2 0.01060 -0.01613 -0.02072 -0.00411 0.00954 56 18 H 1S 0.16833 0.10819 -0.07555 -0.18208 -0.15610 57 19 H 1S -0.13020 0.17301 -0.07902 -0.10101 0.18433 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 1 1 C 1S -0.08083 0.02115 0.14424 0.08260 -0.01878 2 1PX -0.01899 0.14121 0.00184 -0.15213 0.05471 3 1PY 0.25495 0.08226 -0.20257 0.09705 -0.26860 4 1PZ -0.24355 -0.09893 -0.04169 0.27687 0.13513 5 2 C 1S 0.00126 -0.01551 -0.11531 -0.14878 0.06308 6 1PX -0.25006 0.19379 -0.13711 0.00345 0.13983 7 1PY 0.17610 0.15805 0.02747 0.27358 0.03255 8 1PZ 0.03733 0.22180 0.12650 -0.24240 -0.03648 9 3 C 1S -0.14629 0.03717 0.15426 0.07452 -0.02422 10 1PX -0.08621 -0.07304 0.19185 -0.06747 -0.32712 11 1PY 0.15600 -0.23892 0.13163 -0.10550 0.12319 12 1PZ 0.03770 0.07762 -0.00158 -0.14011 0.04698 13 4 C 1S -0.03329 -0.10628 -0.17836 -0.05524 0.01196 14 1PX 0.01970 -0.18517 0.07084 -0.20637 -0.07847 15 1PY -0.11676 0.02050 -0.18751 0.01655 -0.23574 16 1PZ -0.02924 0.15171 -0.04175 -0.07822 -0.08283 17 5 C 1S -0.04940 0.08060 0.19597 0.00045 0.02596 18 1PX -0.01598 0.17586 -0.24391 0.01974 0.00421 19 1PY -0.29225 -0.02258 0.11277 0.09261 0.05148 20 1PZ -0.04988 0.10076 0.06243 -0.31693 -0.05829 21 6 C 1S -0.00902 -0.06714 -0.14924 -0.06423 -0.01159 22 1PX 0.06431 0.16360 -0.00822 0.01538 -0.09715 23 1PY -0.02439 0.03269 0.06277 -0.32752 0.13338 24 1PZ -0.28172 -0.16036 -0.17328 0.02150 0.27057 25 7 H 1S 0.07566 0.10240 -0.26616 0.05696 0.08301 26 8 H 1S -0.25732 -0.07537 0.16994 0.09517 0.19149 27 9 H 1S -0.15531 -0.11012 -0.12872 -0.19687 0.04781 28 10 C 1S 0.10069 0.01948 -0.06204 0.01612 -0.00052 29 1PX 0.30207 -0.03516 -0.20735 -0.11157 0.36049 30 1PY 0.06320 -0.18003 0.28934 -0.10667 0.01682 31 1PZ -0.07509 0.02291 0.11619 -0.05775 -0.12419 32 11 C 1S 0.04496 0.08481 0.02515 0.02955 0.00249 33 1PX 0.16133 -0.00329 0.26620 -0.08169 0.26337 34 1PY 0.03420 0.27756 0.13831 0.23083 0.07131 35 1PZ -0.06160 0.07001 -0.08254 -0.01780 -0.13994 36 12 H 1S -0.19899 0.01718 0.22274 -0.00942 0.03234 37 13 H 1S -0.18451 -0.16344 -0.16273 -0.07913 0.21232 38 14 H 1S 0.13950 0.02441 0.19692 -0.03148 0.21421 39 15 O 1S -0.14381 0.06245 0.09026 -0.00957 -0.03555 40 1PX 0.12901 -0.23500 -0.06246 0.33731 0.08871 41 1PY -0.02797 0.27167 -0.08172 -0.01511 0.21999 42 1PZ 0.26955 -0.14058 0.02530 0.01771 -0.09489 43 16 O 1S 0.03708 0.22996 0.08771 0.08801 0.15129 44 1PX -0.01614 -0.20700 -0.08589 -0.06663 -0.18642 45 1PY -0.00528 -0.13543 0.02606 0.13329 -0.02426 46 1PZ 0.07670 0.00779 0.12815 0.09247 0.04945 47 17 S 1S -0.06061 -0.17636 -0.11822 0.01153 0.01947 48 1PX 0.04082 0.05582 0.04510 0.10706 0.14837 49 1PY 0.01359 -0.23158 0.05834 0.23102 -0.01211 50 1PZ 0.13332 -0.12975 0.13752 0.10401 -0.06192 51 1D 0 0.01130 -0.02151 0.02217 0.01222 -0.00333 52 1D+1 0.01378 -0.00061 0.01155 0.01213 0.00841 53 1D-1 -0.02064 0.01052 0.01220 0.00752 0.01560 54 1D+2 0.00897 -0.03301 -0.02009 0.02770 -0.01296 55 1D-2 -0.00077 -0.02297 0.00267 -0.00113 -0.01943 56 18 H 1S -0.00294 0.21477 0.03504 0.16851 -0.03125 57 19 H 1S 0.22995 -0.08175 -0.01237 -0.09281 0.21520 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 1 1 C 1S -0.01420 -0.00061 0.08148 0.00272 0.00249 2 1PX -0.06798 0.04621 0.08787 0.03923 0.12826 3 1PY -0.05120 -0.07553 0.09136 0.33315 -0.02265 4 1PZ -0.11621 -0.12069 -0.03702 -0.04142 -0.16395 5 2 C 1S 0.04487 0.05498 -0.00848 0.11904 0.00550 6 1PX -0.07221 -0.19136 0.02774 0.14920 0.07516 7 1PY 0.10145 0.27201 0.32574 -0.08024 0.03180 8 1PZ 0.06560 0.09070 0.09218 -0.00021 0.24266 9 3 C 1S -0.02436 0.07103 0.01655 -0.04710 0.04956 10 1PX 0.04757 -0.02483 -0.18457 0.02953 -0.08274 11 1PY -0.09348 0.04163 -0.09299 -0.07163 0.05463 12 1PZ -0.10565 0.04053 0.07955 -0.04400 0.19948 13 4 C 1S -0.00616 -0.03107 -0.02991 -0.07497 0.01061 14 1PX 0.16489 -0.03407 0.21751 0.00907 0.15001 15 1PY 0.24029 -0.01973 0.06196 0.15923 -0.05098 16 1PZ -0.15033 0.07489 -0.00559 -0.05584 -0.04937 17 5 C 1S -0.04104 -0.09106 0.00859 -0.00475 -0.10060 18 1PX -0.23258 0.07819 -0.15581 -0.06459 -0.21643 19 1PY 0.07117 0.25051 0.30696 0.21295 -0.09222 20 1PZ -0.05093 0.11554 0.20056 -0.07024 -0.07494 21 6 C 1S 0.00373 -0.02070 -0.05596 0.03257 0.01583 22 1PX -0.19481 -0.07464 0.08551 0.09169 -0.08925 23 1PY 0.02257 0.06088 -0.05584 -0.23792 0.07837 24 1PZ 0.07332 0.26038 -0.03360 -0.01377 0.06835 25 7 H 1S 0.04272 -0.13674 0.18034 -0.28843 0.05394 26 8 H 1S -0.01796 -0.00751 -0.03191 -0.22370 -0.06285 27 9 H 1S -0.07096 -0.21969 -0.24113 0.13895 -0.06065 28 10 C 1S -0.00013 0.03813 -0.01386 -0.00883 -0.00256 29 1PX -0.11640 0.07852 0.09208 0.10879 0.14019 30 1PY -0.09850 0.24030 -0.25001 0.43808 -0.05471 31 1PZ -0.02879 0.03803 -0.04066 0.03171 0.07370 32 11 C 1S 0.00183 -0.02922 0.00653 -0.02506 0.01516 33 1PX -0.15920 -0.22985 0.15458 -0.06298 -0.24603 34 1PY -0.27185 0.24372 -0.29397 -0.08451 0.10739 35 1PZ -0.03785 0.16284 -0.05723 -0.03281 0.12294 36 12 H 1S 0.05574 0.13284 0.27562 0.13301 -0.07725 37 13 H 1S 0.11315 0.19125 -0.08807 -0.06129 0.10242 38 14 H 1S -0.10252 -0.19866 0.11111 -0.03158 -0.20123 39 15 O 1S -0.14146 -0.10392 0.07260 0.01412 0.17953 40 1PX -0.02394 0.06355 0.10257 0.06194 -0.12411 41 1PY 0.28754 0.08382 0.01627 0.15709 -0.11566 42 1PZ 0.27873 0.33609 -0.06557 -0.22204 -0.26198 43 16 O 1S 0.21692 -0.09527 -0.10077 0.11042 0.02542 44 1PX -0.24857 0.11814 0.11065 -0.22969 -0.01757 45 1PY -0.16214 -0.03445 0.17936 0.08177 0.41715 46 1PZ 0.30438 -0.17670 -0.17127 -0.06583 0.31737 47 17 S 1S -0.06227 -0.00934 -0.01783 0.09106 0.01112 48 1PX 0.25402 -0.12906 -0.16125 0.10834 0.05422 49 1PY -0.15031 -0.07958 0.11306 0.08575 0.26345 50 1PZ 0.15313 -0.09495 -0.09837 -0.16702 0.15226 51 1D 0 0.01589 -0.04265 -0.01986 -0.00325 0.04308 52 1D+1 0.01130 -0.01466 -0.02280 0.01957 -0.03166 53 1D-1 0.00050 -0.02161 0.01188 0.02810 0.03544 54 1D+2 -0.06881 0.01431 0.02651 -0.01625 -0.02205 55 1D-2 -0.02308 -0.01088 -0.02613 -0.02581 -0.05589 56 18 H 1S -0.14490 0.22893 -0.22851 -0.05989 0.16672 57 19 H 1S -0.10693 0.16079 -0.06084 0.26499 0.03526 21 22 23 24 25 O O O O O Eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.03807 0.00896 -0.02923 -0.03597 0.00458 2 1PX 0.03941 -0.05391 0.15850 -0.12576 0.09831 3 1PY -0.26627 0.00163 -0.02531 0.08184 0.07797 4 1PZ 0.08001 0.21017 0.08236 0.15656 0.06860 5 2 C 1S -0.02217 0.00361 0.01186 -0.01512 0.00736 6 1PX 0.00361 0.23749 0.04172 -0.04419 -0.03796 7 1PY 0.10960 0.06184 0.10907 -0.17016 -0.16413 8 1PZ -0.09342 -0.16000 0.01708 -0.18942 -0.04459 9 3 C 1S -0.04502 0.04692 -0.06417 0.00832 -0.02636 10 1PX 0.04143 -0.20540 0.15156 0.08783 -0.00879 11 1PY -0.08678 -0.03517 -0.28917 0.16695 0.17841 12 1PZ -0.09827 0.01728 0.20604 0.33121 -0.29751 13 4 C 1S -0.04267 -0.02133 -0.01761 0.02205 0.02313 14 1PX 0.11705 0.14550 -0.10821 0.27441 -0.02946 15 1PY 0.16030 0.02321 0.16153 -0.20871 -0.07975 16 1PZ 0.06036 0.00862 0.34840 0.31812 -0.06106 17 5 C 1S 0.01626 -0.00876 -0.01049 -0.03215 -0.06067 18 1PX -0.03799 -0.14766 0.26826 -0.09998 0.16468 19 1PY -0.35196 0.02320 -0.02852 0.10909 0.11470 20 1PZ 0.23816 0.14395 -0.10584 0.08731 0.24510 21 6 C 1S 0.01904 -0.03714 -0.02086 -0.02037 0.01190 22 1PX 0.06869 0.04127 0.11493 0.03219 0.22467 23 1PY 0.29992 -0.05552 0.02148 -0.13304 -0.00403 24 1PZ -0.22756 -0.16438 0.20453 -0.05541 0.01600 25 7 H 1S -0.08825 -0.05803 -0.13914 0.10172 0.03565 26 8 H 1S 0.22865 0.09851 0.02097 0.00196 -0.02871 27 9 H 1S -0.07334 0.03885 -0.08117 0.16962 0.14691 28 10 C 1S 0.01123 -0.02661 0.01382 -0.01788 -0.00017 29 1PX -0.02533 0.19611 -0.01003 0.08255 -0.10683 30 1PY 0.12403 0.13140 0.12149 -0.16729 0.00623 31 1PZ -0.02287 -0.05117 0.25335 0.22778 -0.29182 32 11 C 1S 0.03325 0.00814 0.00310 -0.01222 -0.02547 33 1PX -0.14455 -0.14440 0.24715 0.08287 0.01101 34 1PY -0.09341 -0.00581 -0.17669 0.05165 0.06951 35 1PZ 0.10675 0.10672 0.10806 0.36786 -0.05473 36 12 H 1S -0.16489 0.07898 -0.12108 0.11238 0.08045 37 13 H 1S -0.11678 -0.16360 0.09867 -0.09523 -0.06683 38 14 H 1S -0.11157 -0.12237 0.15999 -0.06286 0.00813 39 15 O 1S -0.03692 0.00329 0.02059 -0.08658 -0.03930 40 1PX 0.35973 0.05908 0.07330 0.09681 -0.08270 41 1PY 0.24665 0.01253 0.05765 0.15639 0.29640 42 1PZ -0.09332 -0.14328 0.09558 0.18013 0.18390 43 16 O 1S 0.03188 -0.09374 -0.02052 0.05994 -0.02148 44 1PX -0.11448 0.36689 0.17118 -0.19812 0.16246 45 1PY 0.19975 -0.34802 0.13101 0.03673 0.46009 46 1PZ -0.16548 0.31786 0.32137 0.01559 0.31251 47 17 S 1S 0.07124 -0.14512 -0.01673 0.12891 -0.06814 48 1PX 0.03055 -0.06792 0.02950 0.10811 -0.04389 49 1PY 0.08805 -0.22459 0.02887 0.00575 -0.06962 50 1PZ -0.14813 0.24465 0.17277 -0.07140 0.00848 51 1D 0 -0.00913 0.03323 0.00584 0.00147 -0.03430 52 1D+1 0.00819 -0.08121 -0.06262 0.01841 -0.12058 53 1D-1 0.00661 -0.01841 -0.00652 -0.00042 0.01103 54 1D+2 0.03713 0.00359 0.00047 -0.04169 -0.02167 55 1D-2 -0.06633 0.06097 -0.03348 -0.04158 -0.15682 56 18 H 1S 0.00242 0.05956 -0.17621 0.09243 0.02755 57 19 H 1S 0.05125 0.16598 0.06188 -0.07219 -0.04783 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 -0.01176 1 1 C 1S 0.07400 -0.00703 -0.02545 0.00426 0.02501 2 1PX 0.16813 0.54887 -0.03755 -0.19928 0.04168 3 1PY 0.04317 0.07786 0.00535 -0.03842 -0.00035 4 1PZ -0.22880 0.27570 0.06859 -0.04227 -0.02489 5 2 C 1S -0.01210 -0.02832 -0.01531 0.01753 0.03199 6 1PX -0.21293 -0.02876 0.01289 -0.06662 -0.09855 7 1PY -0.09035 0.00665 -0.07764 0.08657 0.03563 8 1PZ 0.14827 -0.02971 -0.04713 -0.07826 -0.08933 9 3 C 1S -0.08340 -0.01110 -0.02195 0.03794 0.00106 10 1PX 0.19909 0.02633 0.13502 -0.03689 -0.10034 11 1PY 0.20941 0.04910 -0.00802 -0.06640 0.05393 12 1PZ -0.02526 0.02481 0.35341 0.06178 -0.35684 13 4 C 1S 0.01928 -0.05238 0.01282 0.00405 -0.01091 14 1PX 0.00464 0.09748 -0.12783 -0.07457 -0.13689 15 1PY -0.08495 0.00803 0.01540 0.02616 0.05381 16 1PZ -0.00482 -0.15519 -0.34785 -0.06971 -0.37862 17 5 C 1S -0.03651 -0.00634 0.01490 -0.10613 0.04913 18 1PX 0.05256 -0.13384 -0.00441 0.21804 -0.07273 19 1PY 0.08047 -0.04757 -0.00002 0.06903 -0.01759 20 1PZ 0.00215 0.00672 0.04899 0.32577 -0.10459 21 6 C 1S 0.00329 0.01311 0.01707 0.02281 0.03011 22 1PX 0.06021 0.53385 0.00414 -0.03830 0.06766 23 1PY 0.02072 0.11881 0.00771 0.04642 0.05244 24 1PZ 0.10726 0.18256 -0.05854 -0.10302 -0.00757 25 7 H 1S 0.06794 0.02048 0.00607 -0.00909 -0.00228 26 8 H 1S -0.10918 0.02396 0.01769 0.03507 0.00937 27 9 H 1S -0.01505 -0.02389 0.07703 -0.06627 -0.01397 28 10 C 1S 0.02737 -0.00197 0.00210 0.00207 0.00793 29 1PX -0.11650 0.00902 0.11391 0.03829 0.11751 30 1PY -0.09356 -0.02806 -0.08890 -0.01051 -0.08284 31 1PZ 0.00648 0.01971 0.48203 0.11337 0.48843 32 11 C 1S -0.02225 0.01380 -0.00071 -0.00627 0.00106 33 1PX 0.03165 -0.11172 -0.18733 -0.05874 0.18818 34 1PY 0.06353 0.01032 0.07180 0.02396 -0.06443 35 1PZ 0.00383 -0.09721 -0.47560 -0.20433 0.47598 36 12 H 1S 0.02885 -0.00412 0.02499 0.02929 0.01770 37 13 H 1S 0.07407 -0.02893 -0.03965 -0.05218 0.00568 38 14 H 1S 0.00314 -0.05662 -0.00254 0.01803 -0.00310 39 15 O 1S -0.00759 -0.00449 -0.00523 -0.05325 -0.06925 40 1PX 0.52068 -0.03907 0.11295 -0.05375 -0.08111 41 1PY 0.18725 -0.20729 0.22979 -0.24884 -0.05519 42 1PZ -0.40909 0.19294 0.07859 0.00654 -0.06031 43 16 O 1S 0.00899 0.02656 -0.02098 0.02249 0.02509 44 1PX 0.18023 -0.14046 0.12812 -0.08646 0.09079 45 1PY -0.30171 -0.20994 0.13549 -0.11519 0.08820 46 1PZ 0.16121 -0.00418 -0.08855 0.45288 0.06182 47 17 S 1S 0.04284 0.14373 -0.16288 0.35758 -0.06037 48 1PX 0.06344 0.08240 -0.05410 0.01157 0.01355 49 1PY 0.01321 0.07440 -0.10556 0.15060 -0.15550 50 1PZ -0.05508 0.02457 0.05135 -0.42045 -0.21869 51 1D 0 0.02933 0.02846 -0.05012 0.10040 0.02108 52 1D+1 -0.07153 0.05809 -0.03232 -0.07736 -0.02999 53 1D-1 -0.01171 -0.02404 0.01594 -0.08282 0.01497 54 1D+2 0.04899 -0.03826 0.05185 -0.12650 0.04745 55 1D-2 0.05891 0.06753 -0.06113 0.03554 0.01055 56 18 H 1S 0.03090 0.02918 0.00673 -0.01456 0.00283 57 19 H 1S -0.12090 -0.01859 -0.01448 0.01700 0.00019 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05558 1 1 C 1S -0.02310 -0.00345 0.03766 0.00131 0.02761 2 1PX 0.20286 -0.44246 0.27802 0.19961 0.10014 3 1PY 0.04426 -0.06909 0.03743 0.03618 0.00098 4 1PZ 0.13458 -0.18134 0.05354 0.09252 -0.01870 5 2 C 1S -0.04956 -0.04462 -0.05251 -0.02627 0.03274 6 1PX 0.14504 0.06642 0.14490 0.03509 -0.04699 7 1PY -0.06500 -0.05503 -0.03121 -0.02237 0.04224 8 1PZ 0.12969 0.08194 0.06952 0.03636 -0.08475 9 3 C 1S -0.02094 0.04447 -0.02834 0.00114 -0.00345 10 1PX 0.04348 -0.08159 -0.03209 0.00669 -0.11135 11 1PY 0.00415 -0.03197 0.09143 -0.00555 0.09270 12 1PZ 0.07315 -0.12246 -0.27091 0.01652 -0.45467 13 4 C 1S 0.02943 -0.04738 0.06177 -0.02366 -0.02088 14 1PX -0.07245 0.06070 -0.09165 0.02464 0.21684 15 1PY 0.00293 -0.00049 0.01654 0.01070 -0.06015 16 1PZ -0.09391 -0.08541 -0.02869 -0.05114 0.52197 17 5 C 1S 0.05096 -0.07434 -0.14220 -0.11867 0.08303 18 1PX -0.10480 0.13403 0.19328 0.18195 -0.07514 19 1PY -0.04869 0.03961 0.07887 0.07797 -0.05596 20 1PZ -0.12726 0.13508 0.27221 0.23582 -0.11756 21 6 C 1S 0.04565 0.02547 -0.00672 0.00331 -0.03079 22 1PX -0.25552 0.40394 -0.32365 -0.26243 -0.05568 23 1PY -0.00497 0.08966 -0.07638 -0.03992 -0.05417 24 1PZ -0.16431 0.15150 -0.12962 -0.11497 0.00802 25 7 H 1S -0.00021 -0.00643 0.00337 -0.00014 0.00380 26 8 H 1S 0.00110 -0.00297 -0.02400 -0.00630 -0.00645 27 9 H 1S 0.06101 0.03805 0.00896 -0.03110 0.00881 28 10 C 1S -0.00317 -0.01592 -0.00034 -0.00370 -0.00172 29 1PX -0.02353 0.05412 0.06405 0.00195 0.09455 30 1PY 0.01782 -0.02636 -0.04113 0.00049 -0.05989 31 1PZ -0.09226 0.12480 0.24577 -0.01610 0.34467 32 11 C 1S -0.00173 0.00203 -0.02818 -0.01009 0.00684 33 1PX 0.04884 0.02127 0.04372 0.02006 -0.15654 34 1PY -0.01314 -0.01066 0.02560 0.00513 0.04506 35 1PZ 0.11985 0.05961 0.05000 0.02753 -0.38399 36 12 H 1S -0.02729 -0.03034 -0.02482 0.02622 -0.00872 37 13 H 1S -0.00874 -0.02453 -0.01262 -0.02064 0.03237 38 14 H 1S 0.00553 -0.01548 0.01923 -0.00461 -0.00535 39 15 O 1S 0.14730 0.09730 0.08218 -0.03745 -0.01749 40 1PX -0.04817 -0.10428 0.08325 -0.01052 -0.12867 41 1PY 0.23238 0.15002 0.06109 -0.21872 0.04344 42 1PZ 0.30121 0.04456 0.03768 0.01456 -0.01368 43 16 O 1S 0.05332 0.04493 -0.10650 0.14513 0.04516 44 1PX 0.25517 0.08843 -0.27816 0.19931 0.12487 45 1PY -0.21329 -0.18882 -0.11488 0.08897 -0.01592 46 1PZ 0.06490 -0.14642 -0.04473 -0.19483 -0.00080 47 17 S 1S -0.16503 -0.03671 0.14570 0.02026 -0.08277 48 1PX -0.06414 0.19177 -0.23877 0.67706 0.08094 49 1PY 0.49977 0.46076 0.15633 -0.05274 0.08984 50 1PZ -0.36681 0.24852 0.42402 0.07589 -0.14270 51 1D 0 -0.04343 -0.13754 -0.01687 -0.11592 -0.01186 52 1D+1 -0.07411 -0.05945 0.08626 -0.18925 -0.03477 53 1D-1 -0.06065 -0.02295 -0.02750 -0.06124 0.01523 54 1D+2 -0.00317 0.00084 -0.18171 0.24785 0.03758 55 1D-2 0.02202 0.01824 -0.06738 0.08944 0.02240 56 18 H 1S 0.00124 0.00689 -0.00598 0.00125 -0.00070 57 19 H 1S -0.00203 0.01677 -0.00835 -0.00015 -0.00494 36 37 38 39 40 V V V V V Eigenvalues -- 0.11177 0.11456 0.12667 0.13098 0.13533 1 1 C 1S 0.05598 0.00716 -0.12566 0.11557 -0.16808 2 1PX -0.00813 -0.09850 -0.20460 0.01370 -0.10496 3 1PY -0.01192 -0.07931 0.02034 -0.00505 0.07803 4 1PZ -0.18078 -0.05709 0.21500 -0.22850 0.35294 5 2 C 1S 0.03222 -0.24713 0.31350 -0.27072 0.01446 6 1PX 0.44497 0.30886 0.25647 0.20636 -0.27986 7 1PY 0.16090 -0.31398 0.25655 -0.11291 -0.15259 8 1PZ -0.09526 0.35214 0.29140 -0.05338 0.42608 9 3 C 1S -0.12528 -0.00822 -0.12090 0.23654 0.27867 10 1PX 0.27334 -0.06290 0.17583 -0.15323 -0.25601 11 1PY 0.18517 -0.24310 0.44555 0.27946 0.07351 12 1PZ -0.04205 -0.17255 -0.03409 0.05920 0.00086 13 4 C 1S -0.15562 0.09976 -0.03306 -0.04395 -0.31860 14 1PX 0.37682 0.05457 -0.16385 -0.30772 0.19212 15 1PY 0.01048 -0.19598 0.20202 0.31855 0.19286 16 1PZ -0.12718 -0.00338 0.06266 0.21603 -0.01018 17 5 C 1S 0.08297 0.07433 0.09907 -0.20768 0.10510 18 1PX 0.36806 -0.05441 -0.13506 -0.23744 0.27777 19 1PY 0.13820 -0.14575 -0.17526 0.24683 0.10493 20 1PZ -0.29195 0.05411 0.19660 -0.06898 -0.18127 21 6 C 1S 0.10541 -0.05258 -0.13111 0.13589 0.07293 22 1PX 0.03876 0.05848 0.00548 0.10699 -0.05875 23 1PY 0.14692 -0.15213 -0.13188 0.18826 0.15203 24 1PZ -0.17142 0.11893 0.22119 -0.13174 -0.08025 25 7 H 1S 0.03905 -0.07542 0.11133 0.09530 0.06093 26 8 H 1S 0.08890 -0.11252 -0.02569 0.04045 -0.00219 27 9 H 1S -0.02976 -0.11981 0.02190 0.05576 0.05936 28 10 C 1S -0.05817 -0.02823 0.03640 -0.02620 -0.02788 29 1PX 0.11394 0.04961 -0.00719 -0.01164 -0.00137 30 1PY 0.00776 -0.05932 0.07762 0.03481 0.00676 31 1PZ -0.02908 0.05149 0.04532 0.02312 0.03880 32 11 C 1S -0.04350 0.01584 -0.01450 -0.00986 0.04349 33 1PX 0.07840 -0.01998 0.00608 -0.05703 -0.00918 34 1PY 0.05166 -0.04554 0.05129 0.07881 -0.00259 35 1PZ -0.03588 -0.02139 0.01759 0.00815 -0.01578 36 12 H 1S 0.02580 0.09565 -0.03183 -0.15724 -0.05419 37 13 H 1S 0.08820 0.00041 -0.08873 0.01268 -0.07304 38 14 H 1S -0.11017 -0.01546 0.03847 0.12665 -0.05353 39 15 O 1S 0.03350 0.10314 0.03678 0.03184 0.02158 40 1PX 0.04997 0.33013 0.02936 0.12364 0.10947 41 1PY -0.07536 -0.13355 -0.07020 -0.06450 0.00313 42 1PZ 0.10952 0.27496 0.02539 0.14026 -0.01218 43 16 O 1S -0.00899 -0.00545 0.00797 0.00489 -0.01635 44 1PX -0.01083 -0.01805 0.01120 -0.00509 -0.02538 45 1PY 0.03644 0.07216 0.02315 0.03824 0.01475 46 1PZ 0.03692 0.04766 0.00055 -0.00097 0.03054 47 17 S 1S 0.01932 0.05444 0.00859 0.01965 0.01868 48 1PX -0.03424 -0.00364 0.03021 0.04305 -0.05603 49 1PY -0.07356 -0.18473 -0.02903 -0.09157 -0.04921 50 1PZ -0.03206 -0.11783 -0.03751 -0.02804 0.00153 51 1D 0 0.00322 0.12936 0.06931 0.03733 0.01723 52 1D+1 0.06196 0.06537 0.00964 -0.00898 0.06015 53 1D-1 -0.02594 -0.09488 -0.03509 -0.02536 0.00826 54 1D+2 0.01988 0.11894 0.04584 0.03982 0.02744 55 1D-2 0.04954 0.05526 0.04451 0.04981 0.01771 56 18 H 1S 0.05265 0.05468 -0.06433 -0.15114 -0.04768 57 19 H 1S -0.09095 0.06694 -0.13941 -0.00241 0.03398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18838 0.19456 0.19811 1 1 C 1S -0.08952 0.24043 -0.24006 0.00262 -0.09542 2 1PX -0.14754 -0.06196 0.02524 0.00818 0.00467 3 1PY 0.15908 0.33948 -0.12226 -0.03467 -0.00589 4 1PZ 0.22383 -0.00744 -0.04432 -0.01645 0.01838 5 2 C 1S 0.20015 -0.31483 -0.03512 -0.09624 -0.05721 6 1PX 0.01615 -0.02876 0.00960 -0.03299 -0.12291 7 1PY 0.05619 0.32046 0.11969 0.06626 0.12411 8 1PZ 0.23022 0.07177 0.09289 0.01584 0.09620 9 3 C 1S -0.25918 -0.06752 -0.19924 -0.13988 0.33993 10 1PX 0.10235 -0.02218 -0.17505 -0.22416 0.36349 11 1PY -0.16201 -0.05195 0.09116 -0.02421 -0.11498 12 1PZ -0.12723 -0.00991 0.04098 0.06413 -0.12373 13 4 C 1S 0.34156 -0.07084 -0.11766 0.36089 0.13248 14 1PX -0.04384 -0.02401 -0.11301 0.28068 -0.01198 15 1PY -0.21466 -0.12898 -0.10993 0.37170 0.12840 16 1PZ 0.07017 -0.01395 0.05331 -0.06011 0.02513 17 5 C 1S -0.26800 0.05058 -0.34753 -0.00870 -0.18213 18 1PX -0.18405 0.01914 0.08351 -0.01158 -0.00963 19 1PY 0.31794 -0.02632 -0.21327 -0.10041 -0.16897 20 1PZ -0.13480 0.05792 -0.17776 0.00878 -0.06941 21 6 C 1S 0.16382 -0.33590 0.14704 -0.03366 0.03685 22 1PX 0.03111 -0.08759 0.10554 0.02525 0.02732 23 1PY 0.38379 0.25062 -0.09200 -0.05002 -0.00977 24 1PZ -0.13851 0.10063 -0.18955 -0.00622 -0.03078 25 7 H 1S -0.09251 -0.02026 0.07869 -0.02869 -0.17102 26 8 H 1S 0.11511 0.07689 0.13119 -0.02508 0.06161 27 9 H 1S -0.05559 0.54807 0.14188 0.13336 0.19288 28 10 C 1S 0.06634 0.00990 0.11644 0.09244 -0.18683 29 1PX -0.03911 -0.05327 -0.24272 -0.25979 0.45429 30 1PY -0.03330 -0.00780 0.09577 -0.02463 -0.18223 31 1PZ 0.03601 0.01631 0.08807 0.06001 -0.14781 32 11 C 1S -0.08632 0.05866 0.05312 -0.22503 -0.06845 33 1PX 0.02948 -0.04197 -0.13386 0.31943 -0.03694 34 1PY 0.05019 -0.13178 -0.15362 0.45347 0.20805 35 1PZ -0.04191 0.00182 0.02586 -0.07274 0.04026 36 12 H 1S -0.10706 -0.03782 0.53104 0.08818 0.28839 37 13 H 1S -0.12893 0.09604 0.10024 0.05243 0.00328 38 14 H 1S 0.03614 -0.01565 0.09212 -0.14755 0.12283 39 15 O 1S 0.00895 0.00733 0.00603 0.00193 -0.00511 40 1PX 0.03098 0.02548 0.00758 -0.00001 0.00413 41 1PY -0.03308 -0.01877 -0.02372 0.01255 0.00270 42 1PZ -0.01468 0.02673 -0.01303 0.00451 -0.02895 43 16 O 1S -0.00169 -0.00047 -0.00527 0.00363 -0.00044 44 1PX -0.01618 -0.00246 -0.01470 0.00705 -0.00758 45 1PY 0.01789 0.03269 0.00144 0.01590 0.00097 46 1PZ -0.01049 0.00340 -0.00476 -0.00950 -0.02113 47 17 S 1S 0.01124 0.00327 0.00111 -0.00777 -0.00497 48 1PX 0.02139 -0.00042 -0.00348 0.00341 0.00357 49 1PY -0.04694 -0.01683 0.00231 0.00188 0.00209 50 1PZ 0.02329 -0.00217 0.02684 -0.00406 0.01612 51 1D 0 0.00145 0.08221 -0.01861 0.07858 0.05352 52 1D+1 -0.02656 0.06199 0.01088 0.01328 -0.04334 53 1D-1 0.03161 -0.08680 -0.12087 -0.06342 -0.09612 54 1D+2 -0.00164 0.04459 0.00956 0.00174 -0.01170 55 1D-2 0.04266 0.10762 -0.01464 0.05303 -0.02252 56 18 H 1S 0.06526 0.06698 0.02336 -0.10122 -0.17061 57 19 H 1S 0.00639 0.04236 0.02095 0.15483 -0.07364 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20497 0.20581 0.20899 0.21125 1 1 C 1S -0.17048 -0.09536 0.01158 0.18384 -0.11761 2 1PX 0.06665 0.06489 -0.02124 -0.01344 -0.02607 3 1PY -0.26082 -0.23518 0.07280 0.15150 0.02191 4 1PZ -0.03503 -0.05899 0.01864 0.00934 0.06997 5 2 C 1S -0.04170 -0.09920 0.12049 0.07082 0.05169 6 1PX -0.08200 -0.02202 0.05901 -0.00838 -0.05504 7 1PY 0.13381 0.20205 -0.04739 -0.17497 -0.04927 8 1PZ 0.03206 0.03924 -0.04461 -0.13784 0.05890 9 3 C 1S 0.00348 -0.02539 -0.07212 0.02192 0.00382 10 1PX 0.02601 0.03698 0.01915 -0.02669 -0.00106 11 1PY -0.03203 0.00407 0.13160 -0.04721 -0.07796 12 1PZ -0.00600 -0.00547 0.02271 0.01447 -0.02091 13 4 C 1S -0.02325 0.00687 -0.10329 0.02891 0.06266 14 1PX -0.02162 0.00444 0.06955 0.00721 -0.00892 15 1PY -0.05917 -0.03004 -0.06238 0.01873 -0.03143 16 1PZ -0.00527 -0.00805 -0.04600 -0.00066 -0.01667 17 5 C 1S 0.09288 0.00316 0.08049 -0.13607 0.00226 18 1PX -0.02971 0.01509 0.06363 0.07098 -0.04304 19 1PY 0.17194 0.09410 0.00862 -0.16420 0.07959 20 1PZ 0.03416 0.08207 0.00847 -0.01951 0.13128 21 6 C 1S 0.21434 0.27376 -0.10166 -0.01756 -0.27346 22 1PX 0.05981 -0.03245 0.00504 -0.13341 0.18649 23 1PY -0.21747 -0.13951 0.00752 0.21037 -0.14678 24 1PZ -0.05447 0.07968 -0.03238 0.19340 -0.38437 25 7 H 1S -0.02383 -0.11258 -0.28248 0.18547 0.05929 26 8 H 1S -0.04960 -0.07447 0.03878 -0.02645 0.06585 27 9 H 1S 0.16249 0.23536 -0.13424 -0.20184 -0.04246 28 10 C 1S 0.00732 -0.00971 -0.03404 -0.02369 0.05906 29 1PX 0.03623 -0.03498 -0.22168 0.03992 0.10798 30 1PY -0.00318 -0.13008 -0.40074 0.19149 0.14212 31 1PZ -0.01276 -0.01472 -0.01314 0.01805 -0.00161 32 11 C 1S 0.01966 -0.02369 -0.01235 -0.00732 0.03681 33 1PX 0.05342 -0.04693 -0.34367 -0.03759 -0.02971 34 1PY -0.10928 -0.00259 0.13014 0.07021 0.08382 35 1PZ -0.03167 0.01752 0.15739 0.02301 0.02848 36 12 H 1S -0.21342 -0.08663 -0.04896 0.24021 -0.10876 37 13 H 1S -0.04535 -0.24961 0.10285 -0.23390 0.58964 38 14 H 1S -0.07835 0.06013 0.35412 0.05521 0.02416 39 15 O 1S 0.00428 -0.00027 0.00443 0.00760 0.00721 40 1PX -0.01883 -0.00981 -0.02230 -0.04361 -0.00683 41 1PY 0.10504 -0.00785 0.04213 0.13149 0.04541 42 1PZ -0.01952 0.01703 -0.00939 -0.01298 -0.00523 43 16 O 1S 0.01312 -0.00446 0.00528 0.01023 0.00276 44 1PX 0.00819 0.02728 0.01134 0.04264 0.02292 45 1PY 0.13795 -0.00558 0.04342 0.11260 0.03270 46 1PZ -0.09134 0.14094 -0.01818 0.03569 0.05676 47 17 S 1S -0.03844 0.02566 -0.01515 -0.02905 0.00299 48 1PX 0.00578 -0.00601 -0.00157 -0.00374 0.00599 49 1PY -0.01861 0.01797 0.00499 0.02813 0.02257 50 1PZ 0.04623 -0.04298 0.01055 0.01573 -0.00801 51 1D 0 0.30785 -0.25773 0.05286 -0.05459 -0.08792 52 1D+1 -0.14300 0.47707 -0.00111 0.31353 0.26715 53 1D-1 -0.30521 0.38785 -0.09041 -0.07811 0.16433 54 1D+2 -0.27455 0.28885 -0.09212 -0.07089 0.09340 55 1D-2 0.53079 0.14668 0.17817 0.56722 0.24963 56 18 H 1S 0.11440 0.00174 -0.25712 -0.08005 -0.10908 57 19 H 1S -0.02582 0.11201 0.41632 -0.13279 -0.20153 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21589 0.21767 0.22626 0.22679 1 1 C 1S 0.07969 0.01673 -0.38063 0.01201 0.03160 2 1PX 0.00343 0.01325 0.08534 -0.01492 -0.00421 3 1PY -0.17637 -0.01346 0.32512 -0.03429 0.02165 4 1PZ 0.05641 -0.03446 -0.30264 0.04010 -0.00150 5 2 C 1S -0.08033 -0.04138 -0.03121 0.02728 -0.02216 6 1PX -0.02373 0.02632 -0.02276 0.01821 0.03134 7 1PY 0.11208 0.00251 -0.06166 0.04206 -0.01737 8 1PZ 0.02658 -0.01515 0.02527 0.02305 -0.00053 9 3 C 1S -0.10814 -0.10902 -0.00239 0.01721 -0.00274 10 1PX 0.00361 -0.15441 -0.01039 0.16366 -0.02689 11 1PY -0.17780 0.01894 -0.07771 -0.01499 0.02002 12 1PZ -0.02900 0.04326 -0.01891 -0.05295 0.00896 13 4 C 1S 0.06226 -0.06257 0.02544 -0.01764 -0.02430 14 1PX 0.16384 0.00007 0.05537 -0.13592 0.00076 15 1PY -0.14483 -0.13311 -0.03136 -0.14197 0.01596 16 1PZ -0.07992 -0.01162 -0.03579 0.03608 -0.00901 17 5 C 1S 0.09598 0.02856 0.11816 -0.06400 -0.07345 18 1PX 0.03039 0.02353 -0.00388 -0.03555 0.08444 19 1PY 0.07894 0.03044 0.02641 -0.00444 -0.08457 20 1PZ -0.02980 -0.02255 0.07782 -0.00831 -0.00498 21 6 C 1S 0.08068 0.06497 0.05996 -0.00083 -0.01613 22 1PX -0.00594 -0.03666 -0.04722 0.01779 -0.02076 23 1PY -0.01551 0.01648 -0.15436 0.01428 0.03287 24 1PZ 0.01439 0.06944 0.15020 -0.04147 0.00503 25 7 H 1S 0.39766 -0.36180 0.15346 0.23667 -0.03727 26 8 H 1S -0.22119 -0.00468 0.67004 -0.05089 -0.00643 27 9 H 1S 0.13282 0.03190 -0.02683 0.00278 0.00122 28 10 C 1S -0.13550 0.45941 -0.08551 -0.35188 0.04699 29 1PX -0.03565 0.11274 -0.02086 -0.12409 0.00573 30 1PY 0.33844 -0.01794 0.10381 -0.02686 -0.00666 31 1PZ 0.06844 -0.03359 0.02636 0.02950 -0.00233 32 11 C 1S -0.03464 0.38047 0.03048 0.45623 -0.02208 33 1PX -0.30728 -0.03700 -0.03566 0.14639 -0.01263 34 1PY 0.23040 0.19413 0.08433 0.10337 -0.01781 35 1PZ 0.15193 0.04205 0.02837 -0.04256 0.00649 36 12 H 1S -0.09903 -0.01252 -0.10834 0.05078 0.11718 37 13 H 1S -0.06347 -0.11318 -0.14086 0.03167 -0.00660 38 14 H 1S 0.34270 -0.18802 0.01655 -0.45152 0.02870 39 15 O 1S -0.00615 0.00103 0.00538 -0.00227 0.01536 40 1PX 0.00887 0.00708 0.00614 0.01482 0.00161 41 1PY -0.03523 -0.01299 0.01133 -0.01779 0.02820 42 1PZ 0.00584 0.00856 0.00661 0.00329 0.08549 43 16 O 1S -0.00259 -0.00161 0.00066 -0.00233 -0.00477 44 1PX -0.01407 -0.00546 0.00169 -0.00889 -0.03459 45 1PY -0.02514 -0.00462 -0.00859 0.00901 -0.02206 46 1PZ -0.02382 -0.00527 -0.00199 -0.00049 -0.07227 47 17 S 1S 0.00494 0.00182 0.00043 0.00513 0.00454 48 1PX -0.00342 -0.00418 -0.00251 -0.00005 -0.01030 49 1PY -0.01473 -0.00718 0.00920 -0.01199 0.04187 50 1PZ -0.00187 -0.00001 -0.00546 -0.00179 0.02660 51 1D 0 0.06600 0.00288 0.09678 -0.09688 0.44838 52 1D+1 -0.13934 -0.03620 0.01018 -0.06660 -0.34344 53 1D-1 -0.00333 -0.04256 0.02307 0.10116 0.75652 54 1D+2 -0.01289 -0.01061 0.05542 -0.07953 -0.01222 55 1D-2 -0.14837 -0.04434 -0.02940 0.07133 0.20742 56 18 H 1S -0.29401 -0.44125 -0.10121 -0.32571 0.01914 57 19 H 1S -0.10241 -0.36185 0.01217 0.35218 -0.03240 56 57 V V Eigenvalues -- 0.23119 0.26575 1 1 C 1S 0.04572 0.00351 2 1PX 0.00392 0.00344 3 1PY -0.04036 0.00244 4 1PZ 0.03641 -0.00120 5 2 C 1S 0.09119 0.02848 6 1PX -0.04065 -0.02285 7 1PY -0.02119 -0.00584 8 1PZ -0.09752 -0.03763 9 3 C 1S 0.00336 0.00326 10 1PX 0.03644 -0.00150 11 1PY 0.00819 -0.00028 12 1PZ 0.00486 0.00220 13 4 C 1S -0.01592 0.00279 14 1PX -0.04890 0.01085 15 1PY -0.03947 0.00546 16 1PZ 0.00446 0.00212 17 5 C 1S -0.08663 0.03903 18 1PX 0.04891 -0.03001 19 1PY 0.07822 -0.01713 20 1PZ 0.03738 -0.03105 21 6 C 1S 0.02556 -0.00625 22 1PX 0.00314 0.00273 23 1PY 0.03918 -0.00460 24 1PZ -0.03869 0.00707 25 7 H 1S 0.02926 -0.00003 26 8 H 1S -0.07185 0.00051 27 9 H 1S -0.07240 -0.01468 28 10 C 1S -0.05068 0.00020 29 1PX -0.01819 0.00056 30 1PY -0.01136 -0.00036 31 1PZ -0.00084 -0.00054 32 11 C 1S 0.08392 -0.00603 33 1PX 0.02064 -0.00094 34 1PY -0.00739 0.00413 35 1PZ -0.00577 -0.00042 36 12 H 1S 0.00351 -0.00764 37 13 H 1S 0.00234 0.00073 38 14 H 1S -0.07515 0.00364 39 15 O 1S 0.01361 0.01771 40 1PX -0.14015 -0.06744 41 1PY 0.12183 0.08048 42 1PZ -0.02624 0.00584 43 16 O 1S 0.00585 -0.13304 44 1PX 0.01903 -0.32360 45 1PY -0.04816 -0.02195 46 1PZ -0.01477 0.11335 47 17 S 1S -0.01994 0.06844 48 1PX 0.01015 -0.24333 49 1PY 0.10688 0.02067 50 1PZ 0.06444 0.05240 51 1D 0 0.66695 -0.23991 52 1D+1 0.31269 -0.47021 53 1D-1 -0.19709 -0.14706 54 1D+2 0.49940 0.63154 55 1D-2 -0.17564 0.28204 56 18 H 1S -0.04252 0.00129 57 19 H 1S 0.05366 -0.00045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00466 1.05460 3 1PY -0.06763 0.00943 1.05705 4 1PZ 0.02247 0.01574 -0.03818 1.03199 5 2 C 1S 0.23695 0.16042 -0.02681 -0.42248 1.09977 6 1PX -0.18619 0.05185 0.03798 0.32031 0.07294 7 1PY 0.03262 0.01500 0.07674 -0.04221 -0.08130 8 1PZ 0.42253 0.32581 -0.06291 -0.54916 0.02840 9 3 C 1S -0.01027 -0.00800 -0.00094 0.02251 0.23890 10 1PX 0.01051 0.00902 -0.00132 -0.03101 -0.31633 11 1PY 0.01078 0.00381 0.00464 -0.02851 -0.29464 12 1PZ 0.00394 0.03850 0.01714 -0.00015 0.03099 13 4 C 1S -0.01418 -0.04683 -0.01513 -0.01160 -0.01071 14 1PX 0.00679 0.06679 0.01984 0.03073 -0.00737 15 1PY 0.00736 0.00145 0.00003 -0.00717 0.01279 16 1PZ -0.00665 -0.03539 -0.00590 -0.00362 0.00162 17 5 C 1S -0.00168 0.01350 -0.01250 0.00525 -0.03835 18 1PX -0.00339 -0.04526 -0.00018 -0.01624 0.01139 19 1PY 0.01250 -0.02810 0.02757 0.00863 0.02396 20 1PZ -0.00142 -0.03637 -0.02981 0.00218 0.01635 21 6 C 1S 0.31988 -0.13709 0.46595 0.14826 0.00278 22 1PX 0.14471 0.75480 0.29692 0.34685 -0.01994 23 1PY -0.46513 0.31316 -0.47324 -0.16615 0.00090 24 1PZ -0.14028 0.34938 -0.12587 0.19202 -0.00157 25 7 H 1S 0.00345 0.00285 0.00110 -0.00529 -0.02042 26 8 H 1S 0.58225 -0.07589 -0.65420 0.42818 -0.02254 27 9 H 1S -0.01741 -0.01003 0.00145 0.02431 0.55340 28 10 C 1S 0.01439 0.00188 -0.00131 -0.02533 -0.01894 29 1PX -0.02770 -0.01055 0.00379 0.04497 0.02338 30 1PY 0.00822 0.01068 0.00044 -0.01118 0.02536 31 1PZ -0.03542 -0.04753 0.00018 0.04371 -0.01475 32 11 C 1S 0.00212 0.00947 0.00142 0.00267 0.01734 33 1PX -0.00359 -0.01771 -0.00368 -0.00714 -0.00969 34 1PY -0.00390 -0.00848 -0.00299 -0.00227 -0.02272 35 1PZ -0.00258 -0.00863 -0.00239 -0.00632 0.00455 36 12 H 1S 0.03712 -0.01980 0.04221 0.00990 0.01365 37 13 H 1S -0.01674 0.00318 -0.02113 -0.00603 0.04401 38 14 H 1S -0.00136 -0.01436 -0.00303 -0.00458 0.00444 39 15 O 1S 0.01268 0.04687 -0.00332 -0.00379 0.07330 40 1PX 0.02748 0.02907 -0.01253 -0.01908 0.25749 41 1PY 0.00624 0.01432 -0.00162 -0.00776 -0.07452 42 1PZ -0.05745 -0.04304 0.00314 0.07246 0.26839 43 16 O 1S 0.00253 0.00657 0.00044 -0.00405 0.00096 44 1PX 0.01215 0.00820 -0.00087 -0.02326 -0.00616 45 1PY -0.00655 -0.02976 -0.00007 0.00087 -0.00999 46 1PZ 0.00283 -0.04728 -0.00381 -0.02076 -0.00181 47 17 S 1S -0.00637 -0.01099 -0.00019 0.00806 0.04193 48 1PX -0.00101 0.04757 0.00443 0.01055 0.02356 49 1PY 0.01609 0.06070 -0.00176 -0.00310 -0.02525 50 1PZ -0.01661 0.11677 0.01629 0.07274 -0.02066 51 1D 0 0.00391 -0.01270 -0.00332 -0.00994 -0.00120 52 1D+1 -0.00825 0.02024 0.00140 0.01920 -0.00126 53 1D-1 0.00082 0.01744 0.00118 0.00211 -0.01524 54 1D+2 0.00550 0.02279 -0.00293 -0.00657 0.00039 55 1D-2 0.00479 0.01842 0.00123 -0.00157 -0.00454 56 18 H 1S -0.00068 0.00490 0.00069 0.00236 -0.00706 57 19 H 1S -0.00623 -0.00203 -0.00009 0.01273 0.05510 6 7 8 9 10 6 1PX 0.84780 7 1PY 0.00537 1.01796 8 1PZ -0.08969 0.06513 0.87284 9 3 C 1S 0.33699 0.32424 -0.04956 1.11194 10 1PX -0.31497 -0.37881 0.07569 -0.03101 0.97879 11 1PY -0.39346 -0.27540 0.04511 -0.00963 0.00668 12 1PZ 0.06483 0.03098 0.12654 0.00464 0.00490 13 4 C 1S -0.02097 -0.01960 -0.00450 0.27776 -0.13624 14 1PX -0.00221 -0.02471 -0.00127 0.14878 0.04286 15 1PY 0.03403 0.02143 0.00288 -0.43117 0.18409 16 1PZ 0.00857 0.00840 0.00084 -0.11308 0.08606 17 5 C 1S 0.02293 -0.01806 0.00213 -0.01537 0.00611 18 1PX -0.06309 0.00178 -0.02748 -0.02558 0.00927 19 1PY -0.01852 -0.00533 0.01482 0.01056 0.00845 20 1PZ -0.03305 0.01879 -0.07051 0.01687 -0.00853 21 6 C 1S -0.00703 -0.00202 -0.00757 -0.01611 0.01014 22 1PX 0.01723 -0.01299 0.00587 -0.04311 0.05010 23 1PY -0.00750 0.00494 0.02736 -0.00914 0.00511 24 1PZ 0.01501 -0.02488 0.02544 -0.00753 0.01680 25 7 H 1S -0.01916 -0.01934 0.00372 -0.00946 -0.01555 26 8 H 1S 0.01354 -0.00777 -0.01399 0.02798 -0.03333 27 9 H 1S 0.20266 -0.74200 -0.23310 -0.01916 0.02810 28 10 C 1S -0.01094 0.00045 0.00846 0.33623 0.45993 29 1PX 0.02331 0.02682 -0.00482 -0.48898 -0.43581 30 1PY 0.00205 0.00752 -0.00318 0.13375 0.13719 31 1PZ 0.02159 -0.01917 0.00701 0.14880 0.39426 32 11 C 1S 0.02681 0.02393 -0.00140 -0.01140 0.00103 33 1PX -0.01345 -0.01318 0.00185 -0.00565 0.00201 34 1PY -0.03583 -0.02730 0.00170 0.02808 -0.01834 35 1PZ 0.01607 0.00809 0.00149 0.00608 -0.00407 36 12 H 1S -0.00261 0.00373 0.00196 0.03912 -0.01770 37 13 H 1S -0.02582 0.00412 0.07637 0.00324 -0.00169 38 14 H 1S 0.00354 0.00588 -0.00056 -0.01596 0.00504 39 15 O 1S -0.20467 0.08878 -0.18066 0.00531 -0.00008 40 1PX -0.29268 0.20025 -0.40272 -0.06072 0.04770 41 1PY 0.15049 0.07038 0.11264 -0.04811 0.03773 42 1PZ -0.47736 0.19260 -0.26529 0.00499 0.00098 43 16 O 1S 0.00138 0.00104 0.00269 -0.00327 0.00320 44 1PX 0.00608 0.00781 0.00549 -0.00513 0.00622 45 1PY 0.05358 -0.03460 0.04188 0.00188 -0.00614 46 1PZ -0.00311 -0.00282 -0.00180 0.00779 -0.01164 47 17 S 1S -0.06774 0.01536 -0.06433 0.00178 -0.00600 48 1PX -0.01460 0.00130 -0.01179 -0.01726 0.01538 49 1PY -0.05648 0.05014 -0.01886 0.00101 0.01171 50 1PZ 0.03348 -0.00937 0.02638 -0.01298 0.02063 51 1D 0 -0.00540 0.00403 -0.00788 0.00576 -0.00620 52 1D+1 -0.00416 0.00348 -0.00266 0.00176 -0.00181 53 1D-1 0.04433 -0.02362 0.03099 -0.00290 0.00252 54 1D+2 -0.00388 0.00399 -0.00597 -0.01356 0.01420 55 1D-2 -0.01359 0.00846 -0.00582 0.00583 -0.00400 56 18 H 1S -0.01064 -0.01044 -0.00019 0.05340 -0.01879 57 19 H 1S 0.06086 0.05157 -0.01278 -0.00488 -0.00608 11 12 13 14 15 11 1PY 0.97446 12 1PZ -0.00728 0.98225 13 4 C 1S 0.43723 0.11302 1.08865 14 1PX 0.23068 0.10225 0.00446 0.92467 15 1PY -0.54442 -0.17642 -0.01122 0.00390 0.94867 16 1PZ -0.19413 0.17760 -0.00703 0.01581 -0.00065 17 5 C 1S -0.01784 -0.00280 0.24101 -0.40820 0.01173 18 1PX -0.04303 -0.00994 0.44726 -0.57692 0.02046 19 1PY 0.01571 -0.00347 -0.00799 0.00218 0.08378 20 1PZ 0.01886 -0.00191 -0.16444 0.28115 -0.01466 21 6 C 1S -0.00154 -0.00816 -0.00168 -0.00039 -0.00063 22 1PX 0.04703 -0.00536 0.00534 -0.00659 -0.01923 23 1PY -0.00171 -0.01104 0.00119 0.00213 -0.00171 24 1PZ 0.02294 0.00590 0.00995 -0.01957 0.00262 25 7 H 1S -0.01362 0.00058 0.05452 0.02798 -0.07024 26 8 H 1S -0.02785 -0.00353 0.00622 -0.00452 -0.00406 27 9 H 1S 0.01827 -0.00938 0.03830 0.01640 -0.04896 28 10 C 1S -0.11857 -0.14274 -0.01084 -0.00616 0.01073 29 1PX 0.13245 0.39120 0.01305 0.00094 -0.02142 30 1PY 0.11563 -0.18239 -0.02708 -0.00005 0.02825 31 1PZ -0.17504 0.82411 -0.00121 0.00239 0.00306 32 11 C 1S -0.01760 -0.00210 0.33574 0.27149 0.41104 33 1PX 0.00476 0.00260 -0.28948 0.03160 -0.36618 34 1PY 0.03322 0.01217 -0.43927 -0.36710 -0.35538 35 1PZ 0.00487 0.00506 0.05924 0.31674 -0.02013 36 12 H 1S 0.04997 0.00894 -0.00096 0.00401 0.00957 37 13 H 1S 0.00034 0.00541 0.02685 -0.04009 0.00040 38 14 H 1S -0.02442 -0.00512 -0.00913 0.01487 -0.01722 39 15 O 1S -0.01559 0.01921 -0.00709 0.00453 0.00564 40 1PX 0.05993 -0.02885 -0.01557 0.02184 0.00115 41 1PY 0.04728 -0.02125 -0.01053 0.00806 0.00078 42 1PZ -0.01056 0.01009 -0.01698 0.01027 0.01209 43 16 O 1S 0.00621 -0.00349 0.01127 -0.01787 -0.00168 44 1PX 0.01229 -0.00586 0.03128 -0.04317 -0.00160 45 1PY -0.00251 -0.00522 0.01225 -0.01132 -0.00608 46 1PZ -0.00823 -0.00384 -0.00104 0.00560 0.00166 47 17 S 1S -0.00422 -0.00171 -0.01125 0.01546 0.00023 48 1PX 0.02425 -0.01137 0.02912 -0.04937 -0.00946 49 1PY -0.00263 0.02055 -0.00541 -0.00174 0.01102 50 1PZ -0.00121 0.01850 -0.00756 0.01663 -0.00037 51 1D 0 -0.00613 0.00338 -0.01338 0.02203 0.00070 52 1D+1 -0.01015 0.00599 -0.00640 0.00151 0.00097 53 1D-1 0.00398 -0.00094 -0.00213 0.00249 -0.00134 54 1D+2 0.01394 -0.00385 0.01812 -0.03277 -0.00437 55 1D-2 -0.00791 0.00416 0.00277 -0.01145 0.00342 56 18 H 1S 0.07399 0.01698 -0.00727 -0.02045 0.00253 57 19 H 1S 0.01759 0.00498 -0.01697 -0.01039 0.02265 16 17 18 19 20 16 1PZ 0.94771 17 5 C 1S 0.14904 1.13461 18 1PX 0.30459 -0.05400 1.06556 19 1PY 0.00059 0.03808 -0.01288 1.11641 20 1PZ 0.06146 -0.03806 0.04252 0.04857 1.10627 21 6 C 1S 0.00598 0.23476 -0.05364 -0.33819 0.32013 22 1PX 0.03044 0.04932 0.16652 -0.05219 0.14624 23 1PY 0.01184 0.31938 -0.05306 -0.33064 0.41517 24 1PZ -0.00702 -0.30873 0.10936 0.37466 -0.24244 25 7 H 1S -0.01965 -0.00783 -0.01418 0.00258 0.00634 26 8 H 1S 0.00564 0.04310 -0.00590 -0.05780 0.05774 27 9 H 1S -0.01213 0.01293 0.00072 -0.00329 0.00068 28 10 C 1S 0.00266 0.01766 0.03321 -0.00210 -0.01207 29 1PX -0.00227 -0.02419 -0.04410 0.00057 0.01508 30 1PY 0.00275 0.01122 0.01618 0.00019 -0.00676 31 1PZ 0.01349 -0.00011 0.00487 0.00102 -0.00216 32 11 C 1S -0.05712 -0.01659 -0.01391 -0.01657 0.00107 33 1PX 0.31966 0.03465 0.02719 -0.00220 -0.03270 34 1PY -0.02280 -0.00259 0.02228 -0.00134 -0.00161 35 1PZ 0.82270 -0.00169 -0.02576 -0.00409 -0.04578 36 12 H 1S 0.00806 0.53734 -0.23560 0.73390 0.26197 37 13 H 1S 0.00367 -0.01821 0.00095 0.01857 -0.02755 38 14 H 1S -0.00680 0.05291 0.07692 0.00725 -0.02709 39 15 O 1S 0.00145 0.01390 -0.02788 0.00602 -0.02823 40 1PX 0.00499 0.00075 -0.01019 -0.01687 -0.01453 41 1PY -0.01027 -0.01915 0.02152 0.03462 0.04049 42 1PZ 0.01046 -0.02874 0.03424 0.01957 0.04727 43 16 O 1S -0.00540 0.00736 0.00921 -0.00085 -0.01831 44 1PX 0.00960 -0.05719 0.09327 0.04472 0.08475 45 1PY 0.00568 -0.02826 0.03021 -0.01619 0.03677 46 1PZ 0.02090 -0.11885 0.12138 0.05720 0.18047 47 17 S 1S 0.00680 0.06591 -0.10461 -0.05652 -0.13612 48 1PX -0.03270 0.17230 -0.12335 -0.09729 -0.29352 49 1PY -0.00709 0.07922 -0.09617 0.04500 -0.13627 50 1PZ -0.01093 0.32029 -0.40533 -0.18652 -0.47675 51 1D 0 0.00057 0.00385 -0.02643 -0.02026 0.02232 52 1D+1 -0.00589 0.08644 -0.10128 -0.06180 -0.14084 53 1D-1 -0.00727 0.04094 -0.05552 0.00686 -0.06524 54 1D+2 -0.00775 0.03395 -0.00606 -0.03682 -0.07177 55 1D-2 -0.00501 0.03416 -0.03124 -0.00082 -0.06798 56 18 H 1S 0.01040 -0.01895 -0.02582 -0.00067 0.00790 57 19 H 1S 0.00673 0.00422 0.00579 -0.00169 -0.00255 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX -0.02777 0.97525 23 1PY 0.01691 -0.01572 0.95439 24 1PZ 0.07451 -0.03641 0.03587 1.02210 25 7 H 1S -0.00127 0.00396 -0.00086 0.00285 0.84101 26 8 H 1S -0.01570 -0.01233 0.00412 0.00821 -0.00256 27 9 H 1S 0.03433 0.01719 -0.04373 -0.01065 0.01854 28 10 C 1S 0.00390 0.00540 0.00253 -0.00063 0.55636 29 1PX -0.00738 -0.02159 -0.00504 -0.00445 0.18949 30 1PY 0.00291 0.00643 0.00163 0.00097 -0.76441 31 1PZ -0.00225 -0.03681 -0.00854 -0.01540 -0.18208 32 11 C 1S 0.01552 -0.00373 0.01579 -0.02149 0.00544 33 1PX -0.02772 -0.00454 -0.03187 0.03224 0.00648 34 1PY -0.00862 0.01005 -0.00749 0.01528 0.00060 35 1PZ -0.03688 -0.03858 -0.05051 0.03218 0.00075 36 12 H 1S -0.00086 0.00288 0.00792 -0.00019 0.00868 37 13 H 1S 0.58248 -0.33509 0.18467 0.68890 0.00012 38 14 H 1S -0.00390 0.00301 -0.00366 0.00765 -0.00200 39 15 O 1S -0.00795 0.01773 0.00252 0.01866 0.00038 40 1PX 0.00155 0.04369 0.02078 0.01604 0.00688 41 1PY -0.01527 -0.02105 -0.01061 0.00678 0.00417 42 1PZ -0.02624 0.10084 0.00985 0.06721 0.00198 43 16 O 1S -0.00356 -0.00064 -0.00305 0.00326 0.00043 44 1PX -0.01871 -0.00656 -0.01600 0.01514 0.00099 45 1PY 0.01253 -0.01406 0.00204 -0.02209 -0.00134 46 1PZ -0.00513 0.01527 0.00422 0.00535 -0.00091 47 17 S 1S 0.01208 0.03709 0.02105 0.00188 -0.00035 48 1PX -0.00137 0.00216 -0.00769 0.00987 0.00143 49 1PY -0.01703 0.03243 0.00402 0.04731 0.00166 50 1PZ 0.00509 -0.04684 -0.01711 -0.01914 -0.00037 51 1D 0 0.01400 -0.00430 0.01848 -0.02714 -0.00026 52 1D+1 0.00301 -0.00736 0.00159 -0.00971 -0.00113 53 1D-1 -0.00820 -0.01672 -0.01235 0.00564 -0.00001 54 1D+2 -0.00214 -0.00806 -0.00272 0.00110 0.00082 55 1D-2 -0.00756 -0.00030 -0.00734 0.01261 -0.00067 56 18 H 1S 0.00199 0.00111 0.00171 -0.00291 0.00707 57 19 H 1S -0.00131 -0.01149 -0.00136 -0.00393 0.00412 26 27 28 29 30 26 8 H 1S 0.83068 27 9 H 1S -0.00865 0.85071 28 10 C 1S -0.00281 -0.00795 1.12098 29 1PX 0.00736 0.00643 0.06285 1.04353 30 1PY -0.00116 -0.00859 -0.01775 0.03462 1.14181 31 1PZ 0.00875 0.00729 -0.02060 0.00021 0.01221 32 11 C 1S 0.00396 -0.00725 -0.01566 -0.00598 -0.01398 33 1PX -0.00525 0.00330 -0.01551 -0.03299 0.00194 34 1PY -0.00270 0.01012 0.00612 0.00455 -0.00314 35 1PZ -0.00608 -0.00160 0.00039 -0.04378 0.03817 36 12 H 1S -0.00843 0.00801 -0.00552 0.00675 -0.00400 37 13 H 1S -0.00792 -0.01312 0.00369 -0.00587 0.00186 38 14 H 1S 0.00046 -0.00274 0.00052 -0.00152 0.01047 39 15 O 1S 0.00889 -0.01119 0.00614 -0.00213 -0.00357 40 1PX 0.02127 -0.00082 0.01763 -0.00002 -0.01086 41 1PY -0.00382 0.00450 0.00379 -0.00093 -0.00235 42 1PZ 0.03413 -0.01701 0.01672 -0.00514 -0.00900 43 16 O 1S -0.00159 0.00256 0.00115 -0.00168 0.00004 44 1PX -0.00657 -0.01166 0.00245 -0.00400 0.00039 45 1PY -0.00261 0.04087 -0.00291 -0.00173 0.00444 46 1PZ -0.00050 -0.00352 -0.00104 0.00220 0.00019 47 17 S 1S 0.01058 0.01465 0.00242 0.00029 -0.00127 48 1PX 0.00022 0.03266 0.00538 -0.00759 0.00030 49 1PY -0.00291 -0.09500 0.00462 -0.00041 -0.00629 50 1PZ 0.00623 0.01076 0.00008 -0.00474 0.00197 51 1D 0 0.00313 -0.01227 -0.00131 0.00301 -0.00063 52 1D+1 0.00354 -0.00460 -0.00004 0.00032 0.00057 53 1D-1 -0.00440 0.01637 -0.00191 -0.00015 0.00162 54 1D+2 -0.00130 -0.00184 0.00306 -0.00366 -0.00018 55 1D-2 -0.00152 -0.02628 0.00077 -0.00018 -0.00023 56 18 H 1S -0.00004 0.00905 0.00610 0.00303 0.00353 57 19 H 1S 0.00690 0.00115 0.55445 0.58764 0.55257 31 32 33 34 35 31 1PZ 1.01453 32 11 C 1S 0.00457 1.12111 33 1PX -0.08508 0.03519 1.11305 34 1PY 0.02328 0.05482 -0.05072 1.07411 35 1PZ -0.21216 -0.00896 -0.02689 0.01999 1.07628 36 12 H 1S -0.00194 -0.01013 -0.00176 0.01319 -0.01093 37 13 H 1S -0.00527 -0.00356 0.01103 0.00193 0.01514 38 14 H 1S 0.00110 0.55447 0.74923 -0.02725 -0.30039 39 15 O 1S 0.02299 0.00271 -0.00032 -0.00460 0.00559 40 1PX 0.09063 0.00014 0.00615 -0.00279 0.01903 41 1PY 0.02105 -0.00226 0.00378 0.00004 0.00665 42 1PZ 0.05815 0.00303 -0.00997 -0.00256 -0.01876 43 16 O 1S 0.00105 -0.00103 -0.00013 0.00233 -0.00634 44 1PX -0.00208 -0.00703 -0.01045 0.01448 -0.05001 45 1PY -0.01924 -0.00166 -0.00199 0.00423 -0.01048 46 1PZ -0.00132 -0.00583 -0.01069 0.01029 -0.03830 47 17 S 1S 0.01412 0.00601 0.00394 -0.01040 0.02711 48 1PX 0.00828 0.00494 0.01076 -0.00616 0.02688 49 1PY 0.01938 0.00198 0.00259 -0.00590 0.01174 50 1PZ -0.00940 0.01660 0.02587 -0.02908 0.10549 51 1D 0 0.00093 0.00245 -0.00214 -0.00284 0.00394 52 1D+1 -0.00039 0.00464 0.00926 -0.00851 0.03159 53 1D-1 -0.00798 0.00021 0.00533 -0.00272 0.01400 54 1D+2 0.00456 -0.00161 0.00281 0.00416 -0.00483 55 1D-2 0.00074 0.00066 0.00196 -0.00156 0.00324 56 18 H 1S -0.00221 0.55667 -0.28878 0.72440 0.21030 57 19 H 1S -0.05925 0.00115 0.00449 -0.00979 -0.00168 36 37 38 39 40 36 12 H 1S 0.81849 37 13 H 1S -0.01282 0.84560 38 14 H 1S 0.00643 0.00612 0.83486 39 15 O 1S 0.01095 0.00781 -0.00067 1.87966 40 1PX -0.00975 0.00542 -0.00410 -0.07554 1.57570 41 1PY 0.04197 0.00477 -0.00184 -0.09891 0.22345 42 1PZ 0.01844 -0.00205 -0.00089 -0.18754 -0.21624 43 16 O 1S -0.00087 0.00321 0.00213 0.01489 0.04301 44 1PX 0.00467 0.00268 0.00773 0.00131 0.12872 45 1PY -0.02356 -0.00936 0.00205 0.11266 -0.09561 46 1PZ 0.00180 -0.00932 0.00226 -0.00491 -0.03771 47 17 S 1S 0.00056 0.00528 -0.00283 0.00550 -0.12741 48 1PX -0.01919 0.01998 0.00292 0.08502 0.08524 49 1PY 0.03760 0.01529 -0.00007 -0.23661 0.31902 50 1PZ -0.00495 0.02841 -0.00794 -0.01423 -0.00895 51 1D 0 -0.00221 -0.00715 -0.00301 -0.02497 0.01716 52 1D+1 -0.01373 0.00337 -0.00155 -0.01223 -0.04880 53 1D-1 0.01844 0.00540 -0.00063 0.04148 -0.01677 54 1D+2 -0.02475 0.00732 0.00370 -0.01036 0.16498 55 1D-2 0.00206 0.00715 0.00139 -0.04549 0.03188 56 18 H 1S 0.01691 -0.00191 0.00822 -0.00093 0.00164 57 19 H 1S -0.00231 -0.00026 0.03231 -0.00054 -0.01569 41 42 43 44 45 41 1PY 1.55202 42 1PZ -0.03564 1.56532 43 16 O 1S 0.04937 -0.02170 1.88290 44 1PX 0.00021 -0.10883 -0.25759 1.34887 45 1PY 0.20462 0.11269 -0.02458 0.00690 1.68104 46 1PZ -0.04545 -0.04116 0.08469 0.09469 -0.00837 47 17 S 1S 0.11280 0.03574 0.07840 0.24664 -0.03844 48 1PX 0.33347 0.02458 -0.33427 -0.58834 -0.14244 49 1PY -0.55662 -0.22715 -0.04578 -0.22807 0.51703 50 1PZ -0.01727 0.22059 0.11984 0.45536 0.07019 51 1D 0 -0.13525 -0.06345 -0.02995 -0.04680 -0.08538 52 1D+1 -0.07732 0.06417 -0.03821 -0.21691 -0.07020 53 1D-1 0.08390 -0.05628 0.00081 -0.01812 0.10307 54 1D+2 0.03423 -0.07252 0.05862 0.16871 0.05218 55 1D-2 -0.24815 -0.08340 0.00477 0.02849 -0.35380 56 18 H 1S 0.00094 -0.00244 -0.00019 -0.00252 0.00003 57 19 H 1S -0.00931 -0.00454 -0.00106 -0.00207 0.00255 46 47 48 49 50 46 1PZ 1.74679 47 17 S 1S 0.00281 1.85309 48 1PX 0.36842 0.08561 0.73960 49 1PY 0.09896 0.18220 0.03188 0.81735 50 1PZ 0.24404 -0.26195 0.01118 -0.09832 1.03851 51 1D 0 0.19253 0.06093 0.06614 0.09010 -0.02276 52 1D+1 -0.24132 -0.00405 0.09339 0.03941 0.00482 53 1D-1 -0.06671 -0.04317 0.02266 0.00106 0.05928 54 1D+2 -0.21123 -0.07247 -0.12937 -0.00098 0.10652 55 1D-2 -0.03330 0.04083 -0.02361 0.01498 0.01170 56 18 H 1S -0.00196 0.00126 0.00215 -0.00070 0.00389 57 19 H 1S 0.00253 0.00043 -0.00483 -0.00338 -0.00238 51 52 53 54 55 51 1D 0 0.04855 52 1D+1 -0.00625 0.09433 53 1D-1 -0.01836 0.01230 0.02514 54 1D+2 -0.03719 -0.00077 0.01752 0.08312 55 1D-2 0.03482 0.02981 -0.02593 0.00200 0.11280 56 18 H 1S 0.00088 0.00048 0.00050 -0.00016 -0.00092 57 19 H 1S 0.00138 0.00125 0.00008 -0.00310 0.00087 56 57 56 18 H 1S 0.83819 57 19 H 1S -0.00226 0.84058 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12567 2 1PX 0.00000 1.05460 3 1PY 0.00000 0.00000 1.05705 4 1PZ 0.00000 0.00000 0.00000 1.03199 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09977 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84780 7 1PY 0.00000 1.01796 8 1PZ 0.00000 0.00000 0.87284 9 3 C 1S 0.00000 0.00000 0.00000 1.11194 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97879 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97446 12 1PZ 0.00000 0.98225 13 4 C 1S 0.00000 0.00000 1.08865 14 1PX 0.00000 0.00000 0.00000 0.92467 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94867 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94771 17 5 C 1S 0.00000 1.13461 18 1PX 0.00000 0.00000 1.06556 19 1PY 0.00000 0.00000 0.00000 1.11641 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10627 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11027 22 1PX 0.00000 0.97525 23 1PY 0.00000 0.00000 0.95439 24 1PZ 0.00000 0.00000 0.00000 1.02210 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84101 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.83068 27 9 H 1S 0.00000 0.85071 28 10 C 1S 0.00000 0.00000 1.12098 29 1PX 0.00000 0.00000 0.00000 1.04353 30 1PY 0.00000 0.00000 0.00000 0.00000 1.14181 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.01453 32 11 C 1S 0.00000 1.12111 33 1PX 0.00000 0.00000 1.11305 34 1PY 0.00000 0.00000 0.00000 1.07411 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.81849 37 13 H 1S 0.00000 0.84560 38 14 H 1S 0.00000 0.00000 0.83486 39 15 O 1S 0.00000 0.00000 0.00000 1.87966 40 1PX 0.00000 0.00000 0.00000 0.00000 1.57570 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.55202 42 1PZ 0.00000 1.56532 43 16 O 1S 0.00000 0.00000 1.88290 44 1PX 0.00000 0.00000 0.00000 1.34887 45 1PY 0.00000 0.00000 0.00000 0.00000 1.68104 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.74679 47 17 S 1S 0.00000 1.85309 48 1PX 0.00000 0.00000 0.73960 49 1PY 0.00000 0.00000 0.00000 0.81735 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.03851 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.04855 52 1D+1 0.00000 0.09433 53 1D-1 0.00000 0.00000 0.02514 54 1D+2 0.00000 0.00000 0.00000 0.08312 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.11280 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 0.83819 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.12567 2 1PX 1.05460 3 1PY 1.05705 4 1PZ 1.03199 5 2 C 1S 1.09977 6 1PX 0.84780 7 1PY 1.01796 8 1PZ 0.87284 9 3 C 1S 1.11194 10 1PX 0.97879 11 1PY 0.97446 12 1PZ 0.98225 13 4 C 1S 1.08865 14 1PX 0.92467 15 1PY 0.94867 16 1PZ 0.94771 17 5 C 1S 1.13461 18 1PX 1.06556 19 1PY 1.11641 20 1PZ 1.10627 21 6 C 1S 1.11027 22 1PX 0.97525 23 1PY 0.95439 24 1PZ 1.02210 25 7 H 1S 0.84101 26 8 H 1S 0.83068 27 9 H 1S 0.85071 28 10 C 1S 1.12098 29 1PX 1.04353 30 1PY 1.14181 31 1PZ 1.01453 32 11 C 1S 1.12111 33 1PX 1.11305 34 1PY 1.07411 35 1PZ 1.07628 36 12 H 1S 0.81849 37 13 H 1S 0.84560 38 14 H 1S 0.83486 39 15 O 1S 1.87966 40 1PX 1.57570 41 1PY 1.55202 42 1PZ 1.56532 43 16 O 1S 1.88290 44 1PX 1.34887 45 1PY 1.68104 46 1PZ 1.74679 47 17 S 1S 1.85309 48 1PX 0.73960 49 1PY 0.81735 50 1PZ 1.03851 51 1D 0 0.04855 52 1D+1 0.09433 53 1D-1 0.02514 54 1D+2 0.08312 55 1D-2 0.11280 56 18 H 1S 0.83819 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422855 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.841006 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.320848 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834863 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.659602 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838194 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 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.840579 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422855 6 C -0.062008 7 H 0.158994 8 H 0.169317 9 H 0.149294 10 C -0.320848 11 C -0.384550 12 H 0.181509 13 H 0.154399 14 H 0.165137 15 O -0.572709 16 O -0.659602 17 S 1.187507 18 H 0.161806 19 H 0.159421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 10 C -0.002433 11 C -0.057606 15 O -0.572709 16 O -0.659602 17 S 1.187507 APT charges: 1 1 C -0.387701 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005142 7 H 0.206537 8 H 0.204253 9 H 0.105456 10 C -0.411255 11 C -0.514757 12 H 0.174033 13 H 0.172483 14 H 0.186285 15 O -0.777550 16 O -0.775104 17 S 1.476253 18 H 0.210540 19 H 0.174688 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413286 6 C 0.177626 10 C -0.030031 11 C -0.117933 15 O -0.777550 16 O -0.775104 17 S 1.476253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264840859D+02 E-N=-6.304227895756D+02 KE=-3.450288743404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174856 -0.999029 2 O -1.113966 -0.984345 3 O -1.041030 -0.953598 4 O -1.010465 -0.991924 5 O -0.992851 -0.953047 6 O -0.904349 -0.877157 7 O -0.867331 -0.847393 8 O -0.801769 -0.733987 9 O -0.784294 -0.744228 10 O -0.712849 -0.711307 11 O -0.646213 -0.615958 12 O -0.640480 -0.560244 13 O -0.612982 -0.600421 14 O -0.600750 -0.537655 15 O -0.560658 -0.515118 16 O -0.549657 -0.451266 17 O -0.531213 -0.498858 18 O -0.525232 -0.499923 19 O -0.509948 -0.482498 20 O -0.484391 -0.402299 21 O -0.477744 -0.417371 22 O -0.474129 -0.393866 23 O -0.455969 -0.424271 24 O -0.436567 -0.417051 25 O -0.410826 -0.334182 26 O -0.400246 -0.294450 27 O -0.386285 -0.372266 28 O -0.366338 -0.359594 29 O -0.324347 -0.278140 30 V -0.011763 -0.278022 31 V -0.002843 -0.160251 32 V 0.013843 -0.209515 33 V 0.030733 -0.194077 34 V 0.046162 -0.141403 35 V 0.055584 -0.241853 36 V 0.111772 -0.209995 37 V 0.114562 -0.160628 38 V 0.126667 -0.216766 39 V 0.130980 -0.218812 40 V 0.135331 -0.214662 41 V 0.146385 -0.230464 42 V 0.184453 -0.243433 43 V 0.188382 -0.243538 44 V 0.194562 -0.178989 45 V 0.198108 -0.200294 46 V 0.202617 -0.147600 47 V 0.204973 -0.166129 48 V 0.205812 -0.227464 49 V 0.208989 -0.166507 50 V 0.211252 -0.218998 51 V 0.213821 -0.220637 52 V 0.215892 -0.261278 53 V 0.217665 -0.247170 54 V 0.226260 -0.246476 55 V 0.226790 -0.129243 56 V 0.231190 -0.117567 57 V 0.265751 -0.035419 Total kinetic energy from orbitals=-3.450288743404D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 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 --- -0.6225 -0.2305 -0.1783 0.6646 0.9585 1.2849 Low frequencies --- 61.5195 114.7515 173.0966 Diagonal vibrational polarizability: 21.1069598 26.0209183 22.2791637 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 -- 61.5195 114.7515 173.0966 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 2 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 3 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 5 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 6 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 7 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 8 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 9 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 10 6 0.10 -0.06 0.30 0.02 -0.08 0.06 0.10 0.02 0.21 11 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.05 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 13 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 14 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 15 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 16 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 17 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 19 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.1310 288.5257 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7620 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 -0.05 0.07 0.00 0.06 -0.08 -0.02 -0.05 2 6 0.07 -0.04 0.06 0.14 0.01 0.09 -0.01 -0.01 -0.03 3 6 0.04 0.00 0.07 0.18 -0.08 0.10 -0.04 0.01 -0.02 4 6 0.01 -0.01 0.04 0.02 -0.11 0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 -0.03 -0.04 -0.03 0.03 0.03 0.04 6 6 -0.23 -0.03 -0.11 -0.08 -0.02 -0.02 -0.06 -0.02 -0.03 7 1 0.09 0.13 -0.13 0.23 0.10 -0.16 0.27 0.33 -0.01 8 1 -0.36 -0.05 -0.10 0.13 0.01 0.10 -0.20 -0.04 -0.10 9 1 0.13 -0.03 0.10 0.01 0.00 0.02 0.04 0.00 -0.03 10 6 0.03 0.10 -0.08 0.16 0.06 -0.11 0.04 0.25 0.04 11 6 -0.06 0.03 -0.05 0.12 -0.19 -0.07 0.19 -0.11 -0.08 12 1 -0.05 -0.02 -0.10 0.08 -0.01 -0.03 0.05 0.03 0.06 13 1 -0.47 -0.04 -0.23 -0.22 -0.03 -0.08 -0.15 -0.06 -0.07 14 1 -0.06 0.07 -0.04 0.15 -0.35 0.01 0.16 -0.34 -0.16 15 8 0.13 -0.05 -0.05 0.23 0.23 0.03 -0.12 -0.09 0.07 16 8 0.11 0.29 0.34 -0.29 0.11 -0.15 0.01 -0.05 -0.02 17 16 0.03 -0.13 -0.05 -0.20 -0.03 0.06 0.02 0.01 0.03 18 1 -0.13 0.03 -0.12 0.20 -0.11 -0.26 0.41 -0.03 -0.10 19 1 -0.04 0.17 -0.15 0.06 0.16 -0.22 -0.09 0.42 0.16 7 8 9 A A A Frequencies -- 349.0633 362.3153 394.3631 Red. masses -- 3.9286 4.6306 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4719 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 0.17 0.02 0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 -0.05 -0.07 0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 -0.02 -0.13 -0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 -0.11 -0.16 -0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 -0.11 -0.04 -0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 -0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 0.03 0.17 -0.01 0.29 0.20 -0.01 -0.37 -0.13 -0.05 8 1 -0.05 0.02 0.03 0.51 0.10 0.30 0.42 -0.02 0.08 9 1 -0.09 -0.05 0.06 -0.21 -0.10 0.00 0.09 0.08 -0.08 10 6 -0.09 0.12 0.03 0.05 0.11 0.00 -0.13 -0.07 0.02 11 6 0.04 -0.08 -0.02 -0.11 -0.16 0.02 0.12 -0.03 -0.07 12 1 -0.14 -0.01 -0.04 -0.05 -0.03 -0.05 -0.18 -0.04 0.08 13 1 0.63 0.12 0.34 -0.04 0.04 -0.01 -0.18 -0.16 -0.06 14 1 0.04 -0.22 -0.03 -0.08 -0.15 0.10 0.11 -0.33 -0.13 15 8 0.12 0.04 -0.20 0.00 0.07 0.02 0.02 0.01 -0.01 16 8 0.00 0.08 0.00 0.12 -0.04 0.12 0.03 0.00 0.04 17 16 0.01 -0.09 -0.03 0.02 0.14 -0.11 0.00 -0.02 -0.05 18 1 0.16 -0.03 -0.05 -0.14 -0.17 0.01 0.37 0.09 -0.20 19 1 -0.18 0.23 0.05 -0.12 0.32 0.04 0.03 -0.26 0.04 10 11 12 A A A Frequencies -- 445.7070 470.3732 529.7506 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 7 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 8 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 13 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 14 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 15 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 16 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 19 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 13 14 15 A A A Frequencies -- 560.0041 609.5823 615.3926 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6986 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 2 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 3 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 4 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 5 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 6 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 7 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 8 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 9 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 10 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 12 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 13 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 14 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 15 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 18 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 19 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 16 17 18 A A A Frequencies -- 629.4944 699.5863 752.8089 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3098 41.8991 4.2595 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 4 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 7 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 8 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 9 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 11 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 13 1 -0.11 -0.09 -0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 14 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 15 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 16 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 17 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 819.6466 841.1117 860.3334 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3632 4.8998 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 8 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 9 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 10 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 11 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 12 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 13 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 14 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 15 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 17 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 18 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 19 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 22 23 24 A A A Frequencies -- 930.1073 947.8029 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6674 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 8 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 13 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 14 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 15 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 16 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 19 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2302 1030.3092 1041.7788 Red. masses -- 3.5217 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1030 35.1285 108.4670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 0.01 0.00 0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 0.01 0.00 0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.18 0.06 -0.15 0.05 -0.04 0.20 0.19 -0.10 0.62 8 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 0.01 0.04 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 0.06 0.03 -0.11 10 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 -0.04 0.02 -0.15 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 -0.02 0.00 -0.04 12 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 -0.03 0.02 -0.08 13 1 0.09 0.07 0.03 -0.02 0.00 -0.01 0.01 0.04 0.01 14 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 0.07 -0.03 0.19 15 8 -0.18 0.08 -0.15 0.00 0.00 0.00 -0.01 0.00 -0.01 16 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 0.07 -0.03 0.19 19 1 -0.20 0.16 0.04 0.06 -0.04 0.20 0.15 -0.10 0.63 28 29 30 A A A Frequencies -- 1069.4482 1076.7643 1086.2638 Red. masses -- 1.7458 4.2548 1.6085 Frc consts -- 1.1764 2.9065 1.1182 IR Inten -- 36.4400 180.4148 53.6702 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 -0.01 0.03 0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.14 0.00 -0.04 -0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 0.02 0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 -0.03 0.03 0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 -0.06 -0.07 -0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 0.03 0.04 -0.02 0.02 0.03 -0.01 7 1 -0.05 -0.03 0.10 0.13 0.02 -0.01 0.09 0.02 -0.02 8 1 0.03 0.11 -0.05 -0.17 0.18 0.22 -0.14 0.15 0.19 9 1 -0.24 -0.19 0.70 0.15 0.01 -0.04 0.00 0.06 -0.26 10 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 11 6 0.00 0.00 -0.02 0.04 -0.01 -0.04 0.02 -0.01 -0.02 12 1 -0.04 -0.21 0.37 0.23 -0.21 0.65 0.27 -0.21 0.75 13 1 0.05 -0.33 0.00 -0.09 0.20 -0.11 -0.07 0.27 -0.12 14 1 0.03 0.01 0.05 0.05 0.19 0.05 0.03 0.10 0.04 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 8 -0.01 0.00 0.00 0.34 0.04 -0.11 -0.12 -0.01 0.04 17 16 0.01 0.00 0.00 -0.17 -0.02 0.05 0.06 -0.01 -0.02 18 1 0.02 -0.01 0.06 -0.10 -0.08 0.10 -0.05 -0.05 0.08 19 1 0.07 -0.05 0.10 -0.06 0.05 0.02 -0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.4253 1146.6066 1192.4121 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1233 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 8 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 13 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 14 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 15 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 19 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 34 35 36 A A A Frequencies -- 1198.2814 1230.0017 1262.9245 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0858 8.1103 42.6326 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 8 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 13 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 14 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 15 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 16 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 19 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.2799 1313.6128 1330.6805 Red. masses -- 2.1599 2.4600 1.2073 Frc consts -- 2.1881 2.5010 1.2595 IR Inten -- 13.9211 7.3915 18.6839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 2 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 3 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 4 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 5 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 6 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 7 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 8 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 13 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 14 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 15 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 19 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 40 41 42 A A A Frequencies -- 1350.1957 1734.3111 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4847 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 0.01 -0.02 -0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 -0.01 0.11 0.02 0.01 0.01 0.00 -0.24 0.00 0.07 4 6 0.07 -0.09 -0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 -0.01 0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 8 1 0.00 -0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 9 1 -0.15 -0.06 0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 10 6 -0.07 0.00 0.02 -0.01 0.00 0.00 0.20 -0.05 -0.06 11 6 -0.05 -0.04 0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 12 1 -0.16 -0.06 0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 13 1 -0.01 0.04 -0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 14 1 -0.02 0.37 0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 15 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 0.17 -0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 19 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1804.9757 2706.3465 2719.9506 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4959 41.6736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 8 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 13 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 14 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 15 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 19 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.7959 2728.9465 2756.4581 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1017 70.6774 107.4335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 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 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 9 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 10 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 13 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 14 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 19 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3576 2781.2633 2789.7599 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5658 176.4931 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 8 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 13 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 14 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 19 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 ------------------- - 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 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810551841.480402089.15273 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138766D-45 -45.857718 -105.591297 Total V=0 0.100061D+17 16.000266 36.841974 Vib (Bot) 0.221757D-59 -59.654124 -137.358696 Vib (Bot) 1 0.335610D+01 0.525835 1.210780 Vib (Bot) 2 0.178299D+01 0.251149 0.578291 Vib (Bot) 3 0.116305D+01 0.065600 0.151050 Vib (Bot) 4 0.912077D+00 -0.039968 -0.092030 Vib (Bot) 5 0.663327D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505106D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413311 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025871 Vib (Bot) 12 0.301965D+00 -0.520043 -1.197444 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203860 5.074575 Vib (V=0) 1 0.389314D+01 0.590300 1.359217 Vib (V=0) 2 0.235177D+01 0.371395 0.855168 Vib (V=0) 3 0.176598D+01 0.246985 0.568704 Vib (V=0) 4 0.154014D+01 0.187559 0.431871 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010187 -0.000009744 -0.000004550 2 6 0.000018825 0.000011408 0.000011738 3 6 -0.000001524 -0.000003717 -0.000004712 4 6 0.000000426 -0.000004681 -0.000005928 5 6 0.000003588 -0.000006464 0.000028070 6 6 0.000005706 0.000017602 -0.000012644 7 1 0.000000791 -0.000000880 0.000003293 8 1 0.000000701 0.000002409 -0.000000757 9 1 0.000001449 -0.000000634 -0.000002656 10 6 -0.000006133 0.000001864 -0.000003685 11 6 0.000006202 0.000001831 0.000004968 12 1 -0.000000455 -0.000000556 -0.000002522 13 1 -0.000003214 -0.000002468 0.000002364 14 1 -0.000000918 0.000001175 -0.000002362 15 8 -0.000016930 0.000002044 -0.000001010 16 8 0.000022622 0.000004404 -0.000007182 17 16 -0.000019285 -0.000014748 -0.000003515 18 1 -0.000001401 0.000001897 -0.000000732 19 1 -0.000000262 -0.000000742 0.000001820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028070 RMS 0.000008330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024134 RMS 0.000003811 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15878 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007057 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00007 -0.00007 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R16 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 R20 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94057 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A26 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A34 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 D1 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D2 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D3 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D4 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D5 0.00339 0.00000 0.00000 -0.00004 -0.00004 0.00335 D6 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D9 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D12 2.18688 0.00000 0.00000 0.00001 0.00001 2.18690 D13 3.07082 0.00000 0.00000 0.00000 0.00000 3.07082 D14 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D15 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D17 0.92470 0.00000 0.00000 0.00021 0.00021 0.92492 D18 -1.10930 0.00000 0.00000 0.00015 0.00015 -1.10916 D19 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D20 0.10879 0.00000 0.00000 0.00000 0.00000 0.10879 D21 -3.02034 0.00000 0.00000 -0.00001 -0.00001 -3.02035 D22 -3.02501 0.00000 0.00000 0.00007 0.00007 -3.02493 D23 0.12905 0.00000 0.00000 0.00006 0.00006 0.12912 D24 0.01055 0.00000 0.00000 -0.00005 -0.00005 0.01050 D25 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D26 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D27 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D28 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D29 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D30 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D31 -2.36461 0.00000 0.00000 -0.00007 -0.00007 -2.36468 D32 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D33 1.97713 0.00000 0.00000 0.00000 0.00000 1.97713 D34 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D35 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D36 -3.12997 0.00000 0.00000 0.00008 0.00008 -3.12989 D37 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D38 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D39 2.29475 0.00000 0.00000 0.00016 0.00016 2.29490 D40 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D41 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D42 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D43 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D44 1.02079 0.00000 0.00000 0.00012 0.00012 1.02091 D45 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D46 -1.00789 0.00000 0.00000 0.00010 0.00010 -1.00780 D47 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D48 -3.13907 0.00000 0.00000 0.00008 0.00008 -3.13900 D49 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D50 0.06846 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-7.076657D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,9) 1.108 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,17) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0838 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0814 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0798 -DE/DX = 0.0 ! ! R19 R(15,17) 1.697 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4563 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3786 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,15) 109.0027 -DE/DX = 0.0 ! ! A7 A(3,2,9) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.1416 -DE/DX = 0.0 ! ! A9 A(9,2,15) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,11) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.5186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1862 -DE/DX = 0.0 ! ! A17 A(4,5,12) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,17) 103.0451 -DE/DX = 0.0 ! ! A19 A(6,5,12) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,17) 104.3265 -DE/DX = 0.0 ! ! A21 A(12,5,17) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5909 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4164 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.5851 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.6929 -DE/DX = 0.0 ! ! A30 A(14,11,18) 112.8765 -DE/DX = 0.0 ! ! A31 A(2,15,17) 117.0874 -DE/DX = 0.0 ! ! A32 A(5,17,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(5,17,16) 106.6462 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.5745 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3276 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -62.776 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -129.3176 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.1944 -DE/DX = 0.0 ! ! D6 D(8,1,2,15) 115.5788 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 177.7653 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4638 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 125.2992 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 175.9452 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -4.485 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 62.6884 -DE/DX = 0.0 ! ! D16 D(15,2,3,10) -117.7418 -DE/DX = 0.0 ! ! D17 D(1,2,15,17) 52.9816 -DE/DX = 0.0 ! ! D18 D(3,2,15,17) -63.5584 -DE/DX = 0.0 ! ! D19 D(9,2,15,17) 175.6716 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.233 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -173.0527 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -173.32 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) 7.3943 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 0.6043 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -179.4459 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.8868 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 0.0629 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2132 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.5343 -DE/DX = 0.0 ! ! D30 D(3,4,5,17) -66.0233 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -135.482 -DE/DX = 0.0 ! ! D32 D(11,4,5,12) -6.1609 -DE/DX = 0.0 ! ! D33 D(11,4,5,17) 113.2814 -DE/DX = 0.0 ! ! D34 D(3,4,11,14) -0.1162 -DE/DX = 0.0 ! ! D35 D(3,4,11,18) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,11,14) -179.3343 -DE/DX = 0.0 ! ! D37 D(5,4,11,18) 1.1194 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6872 -DE/DX = 0.0 ! ! D39 D(4,5,6,13) 131.4792 -DE/DX = 0.0 ! ! D40 D(12,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(12,5,6,13) 2.0222 -DE/DX = 0.0 ! ! D42 D(17,5,6,1) 59.729 -DE/DX = 0.0 ! ! D43 D(17,5,6,13) -118.1045 -DE/DX = 0.0 ! ! D44 D(4,5,17,15) 58.4869 -DE/DX = 0.0 ! ! D45 D(4,5,17,16) 173.4139 -DE/DX = 0.0 ! ! D46 D(6,5,17,15) -57.7481 -DE/DX = 0.0 ! ! D47 D(6,5,17,16) 57.1789 -DE/DX = 0.0 ! ! D48 D(12,5,17,15) -179.8557 -DE/DX = 0.0 ! ! D49 D(12,5,17,16) -64.9288 -DE/DX = 0.0 ! ! D50 D(2,15,17,5) 3.9227 -DE/DX = 0.0 ! ! D51 D(2,15,17,16) -106.9622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|NA2615|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1565556626,0.9103005716,-0.0114286628|C,0 .4114692684,0.999220865,-1.4053388759|C,1.5084296597,2.0658557876,-1.4 12123394|C,1.0192172422,3.3682008292,-0.8916723266|C,-0.3832051244,3.2 850656774,-0.3471530708|C,-0.5562653434,2.0787315768,0.5168667319|H,3. 0645249667,0.8503799679,-2.2089327129|H,-0.2358532235,-0.0565769841,0. 4630349498|H,0.7108600029,0.0300034866,-1.8510331588|C,2.7473004168,1. 8140367145,-1.8344914464|C,1.71782337,4.5067612102,-0.9056769187|H,-0. 7285831023,4.2192527492,0.1305961389|H,-1.0185167342,2.1995175993,1.48 96759117|H,2.7202359917,4.5854001456,-1.3019374988|O,-0.6176034952,1.4 749309537,-2.3038698379|O,-2.7690879245,2.6585055261,-1.416100548|S,-1 .4114261895,2.9128693916,-1.8774549703|H,1.3454339137,5.4428481963,-0. 517073107|H,3.5390895274,2.5508226555,-1.8394282033||Version=EM64W-G09 RevD.01|State=1-A|HF=-0.0340881|RMSD=7.065e-010|RMSF=8.330e-006|ZeroPo int=0.1344835|Thermal=0.1440779|Dipole=1.4275818,0.4469439,0.261617|Di poleDeriv=-0.4081074,0.0651053,0.0061429,-0.014347,-0.468218,0.1447432 ,-0.0254656,-0.0362038,-0.2867786,0.7889043,-0.0296984,0.1371412,0.204 3393,-0.110193,-0.2260736,0.3158408,-0.1365,0.4256572,-0.1833115,0.060 4198,0.0141139,0.0585232,0.1138253,0.0180586,0.0790473,0.0239718,-0.10 38575,0.4819234,-0.0095796,-0.0080458,-0.1494183,0.1103745,0.046324,-0 .2652374,-0.1037165,0.0907666,-0.6388476,-0.0769241,-0.0170444,0.07168 9,-0.5201873,0.0254546,-0.1370457,0.0087944,-0.6029219,-0.1125262,-0.0 138635,0.0154863,-0.0927798,0.209821,-0.2214805,0.0858563,-0.0690742,- 0.0818674,0.1755233,-0.0492452,-0.0133418,-0.1362028,0.2576929,0.05473 31,-0.0434142,0.0377875,0.1863943,0.1633014,0.0177062,0.0151101,0.0111 072,0.3062844,-0.0817492,0.04365,-0.1074021,0.1431735,0.0149941,0.0001 031,-0.0195215,-0.0283816,0.2098641,0.0550134,-0.0606377,0.1374896,0.0 915088,-0.4586597,0.046881,0.0286885,-0.0176461,-0.4046987,-0.0018606, 0.0011137,-0.0190818,-0.3704078,-0.5361611,-0.0711756,-0.0219368,-0.06 21902,-0.5680827,-0.0276753,0.0413836,0.0376625,-0.4400285,0.1042784,- 0.0479086,-0.0507494,-0.019075,0.240338,0.103246,-0.0052109,0.0453083, 0.1774836,0.1736423,-0.0186257,-0.0581332,0.0003977,0.0663126,0.027752 ,-0.0557497,0.0535037,0.2774944,0.2523841,0.14179,0.024629,0.0133372,0 .1272711,-0.0218685,-0.0192115,-0.0742893,0.1791988,-1.0201702,0.30337 56,0.0074887,0.293218,-0.6533801,-0.0356245,-0.2011915,0.0816038,-0.65 91005,-1.2565245,0.2147695,-0.3140798,-0.272979,-0.5421341,-0.0143941, 0.4535705,-0.0236308,-0.5266522,2.075669,-0.4433863,0.2667898,-0.00413 57,1.2213654,0.1685288,-0.2509038,0.1054933,1.1317258,0.1261754,-0.075 9037,0.0007369,0.0306747,0.3170556,0.0413514,0.025765,0.0605516,0.1883 883,0.2575279,-0.0138897,-0.0134961,0.1138441,0.0867283,-0.0544833,0.0 178409,-0.0222723,0.1798076|Polar=118.433601,-5.9059228,104.5888631,-7 .1883759,13.7032024,59.8696683|HyperPolar=160.9967564,87.8470026,9.296 8572,2.5650706,-83.5016568,-48.6412446,70.5522157,-16.4210728,-45.8114 774,-19.3949815|PG=C01 [X(C8H8O2S1)]|NImag=0||0.23825502,-0.12340221,0 .77577191,-0.15009565,0.07885673,0.48671726,-0.08632165,-0.00490301,0. 06498560,0.41143333,0.00087143,-0.06040797,-0.00433274,-0.01124467,0.4 8687137,0.05654891,0.02103474,-0.18189841,-0.05226034,0.05028242,0.446 34265,-0.01701114,-0.01630671,0.01858617,-0.10846799,-0.07240383,0.004 15798,0.85609332,-0.01304571,-0.00393142,0.01427150,-0.06728195,-0.130 94138,0.00014576,-0.06419556,0.49619537,0.02236352,0.01656305,-0.01009 838,0.00480107,0.00199792,-0.05332991,-0.21652968,0.11432678,0.2616727 9,-0.00145588,-0.00150081,0.00106644,0.00862315,-0.01525345,-0.0027430 9,-0.07385881,0.05811350,0.01810805,0.57812673,-0.00191148,-0.00537100 ,0.00104805,-0.01053268,-0.04062424,-0.01051663,0.04579535,-0.19257561 ,-0.04922711,0.21425731,0.81223872,0.00218394,0.00015590,-0.00143351,- 0.00445145,-0.00953016,0.00538062,0.01547839,-0.05458423,-0.08802385,- 0.11693943,0.06831996,0.22170479,0.00780668,0.00876004,-0.00209349,-0. 00910081,0.00113072,-0.00309860,-0.02429320,0.01581207,0.01717189,-0.1 9122026,-0.00509620,0.04796603,0.40855205,0.00713652,-0.06204881,0.009 22848,0.00184708,-0.00783632,0.00085636,0.02330620,-0.00455396,-0.0123 1850,0.00201033,-0.05460655,-0.00135716,-0.01614946,0.51445173,-0.0072 4798,0.01551523,0.01645511,-0.00334394,-0.00216734,-0.01443876,0.01810 319,-0.00991877,-0.00167275,0.06353789,0.00507389,-0.07417450,-0.10456 717,-0.01565274,0.34196040,-0.10612001,0.13787268,0.06162876,-0.003822 81,0.01307668,0.02080719,-0.00351394,0.00068801,0.00419990,-0.01200573 ,-0.02185891,0.02058875,-0.05825161,-0.01706460,0.01458055,0.25432688, 0.12439608,-0.44457909,-0.15862143,0.00865038,0.00140596,-0.03792594,0 .00083165,-0.00016250,0.00067895,-0.01959598,-0.00663264,0.01733278,-0 .01668107,-0.16990708,0.06310549,-0.13575739,0.73171256,0.06561468,-0. 18694951,-0.14399515,0.02182546,-0.02803259,-0.03197930,0.00358720,-0. 00064730,-0.00369373,0.01599183,0.01364719,-0.01252118,0.01743979,0.09 879006,-0.11547908,-0.17797553,0.10590184,0.51739043,0.00030516,0.0000 9124,-0.00012434,-0.00184006,0.00067146,-0.00041414,-0.01918786,0.0295 1855,0.01594181,-0.00160886,-0.00054668,0.00279869,-0.00034958,0.00035 119,0.00005601,0.00003277,0.00012250,-0.00010570,0.06834098,-0.0004082 9,-0.00044618,0.00007168,0.00111670,0.00093733,0.00104573,0.01430146,- 0.00967227,-0.00879154,0.00034233,-0.00008623,-0.00264265,-0.00029008, -0.00005824,0.00010555,-0.00004331,-0.00004019,0.00001156,-0.06319528, 0.21750545,0.00020222,0.00013814,-0.00018576,0.00047764,0.00108218,-0. 00276498,0.01165012,-0.01298062,-0.00035577,0.00314501,-0.00245241,0.0 0738127,-0.00034648,0.00008816,-0.00034792,0.00001445,0.00007188,0.000 00167,-0.03177680,0.07553808,0.05321397,-0.04017065,-0.01411250,0.0030 0927,0.00502946,-0.00792530,0.01110783,-0.00048955,-0.00059491,0.00028 989,-0.00004114,0.00055528,-0.00056572,0.00581205,0.00169706,0.0032587 9,0.00490263,0.00959563,-0.00177552,-0.00001353,-0.00004551,0.00008616 ,0.02756429,-0.01323281,-0.18656178,0.07458834,-0.00263021,-0.00313273 ,0.01082227,0.00021863,-0.00017696,-0.00036023,-0.00009468,0.00022338, -0.00005511,0.00149987,-0.00128218,-0.00097571,0.00378938,-0.04081272, 0.00579104,-0.00005204,0.00018016,0.00001668,0.01048553,0.23151119,0.0 0360950,0.07492617,-0.07200348,0.00962254,0.02212113,-0.01994246,0.000 59335,-0.00036641,-0.00181800,0.00022137,0.00004609,-0.00036250,0.0031 3380,-0.00139881,0.00146735,0.00010231,-0.00657309,0.00728027,-0.00002 099,0.00003444,-0.00002328,-0.01618330,-0.08868808,0.08726747,-0.00183 314,0.00909334,0.01172829,-0.04293506,0.03761320,0.01992386,0.00190466 ,-0.01834646,-0.00574874,-0.00208216,-0.00146584,0.00032731,0.00061691 ,-0.00053319,0.00041808,0.00020649,-0.00020337,0.00115213,-0.00062695, -0.00030095,0.00012753,0.00007724,0.00008236,0.00024138,0.06531157,0.0 0349092,-0.00032471,-0.00741945,0.03871594,-0.16493587,-0.06319605,-0. 00666481,-0.02770331,-0.00901240,-0.00146962,-0.00098065,0.00008457,-0 .00008597,0.00057085,-0.00008382,-0.00032646,-0.00031635,0.00070231,-0 .00052067,0.00033142,0.00012901,-0.00008462,0.00080780,0.00019179,-0.0 5385983,0.21431264,0.01281084,-0.02039308,-0.02114054,0.02043360,-0.06 338166,-0.06185220,-0.00117606,-0.00415699,0.00292583,0.00006069,0.000 11691,0.00028227,0.00037257,-0.00043282,0.00061632,0.00145538,0.000565 42,-0.00262104,0.00012135,0.00018332,0.00024719,0.00027202,-0.00023223 ,-0.00042277,-0.02320067,0.07349071,0.07958425,-0.00133820,-0.00157432 ,-0.00027434,-0.04168480,-0.01197332,0.00969043,-0.53040206,0.09006040 ,0.15960764,-0.01980072,0.03013123,0.01556402,-0.00012372,0.00079740,0 .00054009,0.00013528,-0.00006236,0.00003315,-0.04960027,0.05044129,0.0 1713106,-0.00003290,0.00027000,0.00024473,-0.00080525,-0.00040102,-0.0 0004345,0.78243755,-0.00169278,-0.00077606,0.00029289,-0.01744064,0.00 247085,0.00573645,0.09387852,-0.08385675,-0.03438521,0.02759840,-0.015 10324,-0.01305052,0.00225006,-0.00210438,-0.00117415,-0.00011063,-0.00 042883,0.00038362,0.04751581,-0.18768894,-0.05670600,0.00014436,-0.000 01935,0.00030752,-0.00094799,-0.00061839,-0.00001736,-0.05769631,0.416 98764,0.00020062,-0.00003696,0.00010742,0.00804052,0.00272760,0.004283 81,0.15998625,-0.03325012,-0.11090305,0.01496565,-0.01498480,-0.003722 41,0.00104357,-0.00098169,0.00028758,-0.00000966,-0.00007916,0.0000438 2,0.01627514,-0.05744874,-0.06323018,-0.00012592,0.00000358,0.00002435 ,-0.00007744,-0.00005056,-0.00009206,-0.19993549,0.10105743,0.21496695 ,0.00097082,-0.00068417,-0.00033132,-0.00232810,0.00054454,0.00063616, 0.01116615,-0.00489886,-0.00370745,-0.20857939,-0.23252863,0.00636326, -0.03814400,-0.03121277,0.00998091,-0.00222414,0.00177843,0.00009379,0 .00010860,0.00000510,-0.00005660,0.00005563,0.00019696,-0.00016534,0.0 0032155,0.00022103,0.00008059,-0.00203856,0.00313359,0.00169452,0.5001 3707,-0.00011823,-0.00008249,-0.00001703,0.00217318,-0.00180400,-0.000 80976,-0.00331076,-0.05309618,-0.01248080,-0.23621363,-0.44710038,0.00 339478,-0.02448556,-0.00627483,0.00554842,0.00002640,0.00068952,0.0002 7797,-0.00028756,0.00042149,0.00012310,0.00006433,0.00012507,-0.000000 39,-0.00062675,-0.00018040,0.00004455,-0.00227849,-0.00334822,-0.00009 412,0.21526670,0.72376237,-0.00033913,0.00033548,0.00031379,0.00132368 ,-0.00083441,-0.00049685,-0.00308776,-0.01253830,0.00346658,0.00485341 ,0.00221124,-0.05801249,0.01386020,0.00952752,0.00408289,0.00081941,-0 .00020801,0.00007212,-0.00020040,0.00016167,-0.00033816,-0.00004208,-0 .00006234,0.00005733,-0.00023235,-0.00012051,-0.00003060,0.00045401,-0 .00191720,0.00044570,-0.10273153,0.05637220,0.18348732,0.00055366,-0.0 0031218,0.00051357,-0.00015062,0.00024877,0.00008714,-0.00241672,-0.00 015645,0.00119195,-0.01934299,0.02042729,0.01740488,-0.05114644,0.0444 1984,0.02318612,0.00377661,0.00165601,-0.00046579,-0.00008386,0.000020 07,0.00000366,-0.00002445,-0.00003030,-0.00005891,-0.00012056,0.000026 86,-0.00007978,-0.00014263,0.00045561,0.00013415,-0.00130533,-0.000080 74,0.00040305,0.06743495,-0.00045440,-0.00153972,0.00149816,0.00033260 ,0.00015471,-0.00023828,-0.00062258,0.00006801,0.00016399,0.00944133,0 .00029943,-0.00497552,0.04781124,-0.16194976,-0.06443530,0.00557644,-0 .03570298,0.00044402,0.00001493,-0.00001682,-0.00000792,0.00017850,-0. 00038089,-0.00000882,-0.00001976,-0.00006528,-0.00002852,-0.00013622,0 .00006455,0.00005141,-0.00025400,-0.00040072,0.00002004,-0.05754173,0. 20478899,0.00071584,0.00199131,-0.00126090,0.00015001,0.00039406,0.000 54188,0.00086066,-0.00011877,0.00014843,0.01270780,-0.00922865,-0.0045 8925,0.02659902,-0.06891517,-0.06789193,-0.00265848,0.01250813,0.00672 225,0.00003413,-0.00003287,-0.00000614,-0.00016845,0.00023951,0.000171 96,-0.00014404,0.00003040,-0.00015170,-0.00004646,-0.00005732,-0.00006 088,0.00033728,0.00013257,-0.00048329,-0.03432609,0.07892422,0.0843161 5,-0.00116343,0.00737105,0.01284952,0.00679584,0.00131892,0.00384918,0 .00005029,-0.00000887,-0.00084936,-0.00015943,0.00045945,-0.00004213,0 .00356236,-0.00361801,0.01036976,-0.07515629,0.00981109,0.06887834,-0. 00002856,0.00006438,0.00002245,-0.00158530,0.00017322,-0.00087829,-0.0 0026554,0.00003720,0.00003812,0.00019766,0.00009412,-0.00004764,0.0001 0789,0.00007991,-0.00011638,0.00030355,-0.00008967,-0.00022469,0.06781 761,0.01437102,-0.00947486,-0.02697430,0.00188980,-0.00213522,-0.00030 545,-0.00002964,-0.00006076,-0.00011078,0.00066424,-0.00114265,0.00084 662,-0.00866811,-0.00482654,0.02368708,0.00821642,-0.03483455,-0.01953 865,-0.00001161,0.00001145,0.00000727,0.00001087,-0.00025786,-0.000557 88,0.00010756,0.00015221,-0.00044976,0.00004930,0.00007382,0.00000667, -0.00038434,-0.00014299,-0.00002307,-0.00041482,-0.00008534,0.00090477 ,-0.01507219,0.05345405,0.01191383,-0.01389436,-0.01672484,0.00357332, 0.00006077,-0.00008400,-0.00005192,0.00004060,0.00005051,-0.00030302,0 .00103278,-0.00064341,0.01153211,0.00978653,-0.02116953,0.06849357,-0. 01908504,-0.18697336,0.00005384,-0.00004059,-0.00002406,-0.00081697,-0 .00084270,0.00027652,-0.00000990,-0.00014613,-0.00016677,-0.00013362,- 0.00009651,-0.00000491,0.00011787,-0.00015907,-0.00014991,-0.00000691, 0.00046164,0.00032764,-0.09448509,0.02239148,0.22496982,-0.00012078,0. 00017446,-0.00002329,0.00006840,0.00015490,0.00009478,-0.00068679,-0.0 0067574,-0.00146158,-0.02628023,-0.01670758,0.00974093,0.00137771,-0.0 0168512,0.00237181,-0.00046427,-0.00030752,0.00013889,0.00003523,-0.00 032140,0.00003216,0.00002998,-0.00005371,0.00005733,0.00006515,-0.0000 0451,-0.00003038,-0.00029260,0.00006121,0.00011561,-0.19926899,-0.0115 1500,0.06251507,-0.00004383,0.00007126,0.00008630,-0.00000394,0.000012 77,0.00008950,0.23662235,0.00020583,-0.00005363,-0.00007320,-0.0005483 0,0.00000246,0.00000878,-0.00025221,-0.00091374,0.00074768,-0.03018060 ,-0.00794698,0.00886786,-0.00206749,-0.00158003,-0.00133862,-0.0000391 3,0.00025268,-0.00008244,0.00008083,0.00002983,-0.00008095,-0.00001774 ,-0.00001259,-0.00002166,0.00006748,-0.00000078,-0.00000544,-0.0001407 1,-0.00091750,-0.00014807,-0.00969717,-0.03493557,0.00551621,0.0001340 5,-0.00004444,-0.00007967,-0.00001170,-0.00001645,0.00002592,0.0252298 6,0.04689419,-0.00011792,-0.00000967,0.00009105,0.00008154,-0.00017339 ,0.00028050,-0.00137180,0.00095199,-0.00276369,0.00587556,0.00361489,0 .00398360,0.00261005,-0.00159711,0.00619857,-0.00102619,-0.00041196,0. 00039688,0.00008671,0.00002823,0.00031661,0.00007541,0.00004528,0.0000 0120,-0.00004728,-0.00000277,0.00000499,0.00005221,-0.00004710,-0.0001 6067,0.06341947,0.00643599,-0.06586992,-0.00003759,-0.00002883,0.00002 520,0.00005948,-0.00013154,0.00007127,-0.08303262,-0.00425352,0.055007 24,0.00899677,-0.00082608,-0.02282762,-0.11403155,0.03630831,-0.067109 51,-0.04775108,-0.00526484,-0.02661393,-0.00460875,0.00053157,0.002446 57,0.01103734,-0.00671373,0.00984897,0.00086580,0.01044429,-0.00111753 ,0.00039597,-0.00048222,-0.00124669,-0.00154494,-0.00060650,-0.0009912 1,-0.01823491,0.01965023,-0.00941401,-0.00237415,-0.00356498,-0.000469 38,0.00186041,-0.00102660,-0.00078215,-0.00041355,-0.00044942,-0.00129 009,-0.00116037,-0.00049271,0.00008409,-0.00008975,0.00042935,0.000050 03,0.23046850,-0.00072225,0.00611491,0.02481866,0.02600270,-0.04512124 ,0.00158565,-0.00520372,0.00613620,-0.00391710,0.00289245,-0.00161872, -0.00310250,-0.00498967,-0.00752729,-0.02178746,-0.00030582,-0.0116955 7,0.00235482,-0.00034626,-0.00027061,0.00000213,0.00038437,0.00004126, 0.00062772,0.02741882,-0.01981520,0.01369702,-0.00091002,0.00144984,0. 00086626,-0.00134373,0.00044051,0.00033381,-0.00110713,0.00051977,-0.0 0044721,0.00063577,0.00030782,-0.00038374,0.00033791,-0.00019729,0.000 03499,-0.10589274,0.17057059,-0.01873035,0.01385018,-0.04898614,-0.078 37866,0.02386057,-0.11601371,-0.02413985,-0.00576058,-0.00530611,-0.00 117734,-0.00034304,-0.00007014,0.00433909,-0.02082519,-0.00204665,0.00 083829,0.00188126,-0.00230093,0.00003084,-0.00020640,-0.00051705,0.001 44605,-0.00078074,-0.00148618,-0.00140009,0.00446481,0.00511790,-0.000 30156,-0.00112741,0.00008021,-0.00003761,-0.00054103,0.00046617,-0.002 15614,0.00024051,-0.00261075,0.00099118,0.00006501,0.00156589,0.000145 68,0.00007639,-0.00027576,0.10743898,0.01332277,0.21874945,-0.00011654 ,0.00145352,-0.00043811,0.00178938,0.00249268,0.00487069,-0.00042348,0 .00027512,0.00023642,0.00220385,-0.00063685,-0.00451555,-0.02503926,-0 .00737319,-0.00553918,-0.00113058,-0.00285069,0.00040238,0.00019098,-0 .00027334,-0.00023108,-0.00033419,-0.00078206,0.00049305,-0.00081562,- 0.00035196,-0.00132463,-0.00064954,0.00005246,0.00028169,-0.00158600,- 0.00121427,0.00107964,-0.00163787,0.00210150,0.00046869,-0.00059566,0. 00003530,0.00074391,0.00072919,-0.00009622,-0.00010114,-0.01776374,0.0 0508244,0.00334820,0.43279804,0.00053211,0.00116260,0.00110032,-0.0005 9910,0.00267655,-0.00085795,0.00036817,0.00000498,0.00024000,0.0006345 0,-0.00001610,-0.00083794,-0.00779455,0.00175278,-0.00492668,0.0004193 4,-0.00160647,0.00130477,0.00001253,-0.00014552,-0.00003832,-0.0004059 6,-0.00018519,-0.00002302,-0.00068754,-0.00003071,-0.00061515,-0.00009 094,0.00030451,0.00009101,-0.00046056,-0.00005460,0.00009439,0.0002467 0,0.00010541,0.00026466,-0.00005432,-0.00011131,-0.00009584,0.00016920 ,-0.00003808,0.00002329,0.01214962,-0.00339615,-0.00879761,0.06799820, 0.02881752,-0.00081507,-0.00051693,-0.00003328,-0.00056288,-0.00028895 ,-0.00346565,0.00032387,-0.00033097,0.00025661,-0.00382096,-0.00061152 ,-0.00158530,-0.01188491,-0.00684457,0.01084734,-0.00058167,0.00245171 ,-0.00060824,-0.00008020,0.00009935,0.00002058,0.00012476,0.00004803,- 0.00009792,0.00049877,0.00002157,0.00055286,0.00025146,0.00002708,0.00 007254,0.00003606,0.00053016,0.00013807,0.00138800,-0.00048552,-0.0005 4659,0.00066983,-0.00030106,-0.00006245,-0.00013970,-0.00008415,0.0002 2323,0.00837936,-0.00778402,0.00484452,-0.12125534,-0.02131206,0.06291 483,-0.00087303,-0.00094913,0.00180407,-0.02131923,0.02476081,-0.00880 534,-0.00225324,0.00046680,0.00088071,-0.03330436,-0.00754742,-0.00994 111,-0.04053001,0.00295466,-0.03442055,-0.00167103,0.00824049,-0.01377 757,-0.00034530,0.00075193,0.00032465,0.00076361,0.00082961,-0.0001274 5,-0.00079455,0.00163550,-0.00033596,0.00144971,-0.00020035,-0.0004501 2,0.00031878,0.00260398,-0.00066726,0.00532946,-0.00541935,-0.00340088 ,0.00126166,-0.00026864,-0.00081311,-0.00082050,-0.00034543,0.00107783 ,-0.04606417,0.05784462,0.00789352,-0.38764568,-0.07260057,0.12752103, 0.52679170,0.00332372,-0.00793586,-0.00823529,0.03503162,-0.03729598,0 .02488831,-0.00318473,0.00170934,-0.00338719,-0.01180738,0.00172304,0. 00155400,0.00843735,-0.03130199,0.00880395,0.00571932,0.01267664,0.005 75596,0.00027484,0.00011228,-0.00014916,0.00011753,0.00007680,-0.00058 404,0.00258782,-0.00093636,0.00167981,-0.00062896,-0.00229022,-0.00054 030,0.00211447,-0.00048606,-0.00056651,-0.00732496,-0.00601692,-0.0168 3335,-0.00104938,-0.00095329,0.00082377,-0.00047836,0.00024602,0.00011 184,0.04551418,-0.09598539,-0.01978898,-0.06694973,-0.02935927,0.03562 135,-0.01111589,0.19605451,0.00211795,-0.00109679,-0.00592384,0.002090 15,0.00878705,0.02279593,-0.00143711,0.00165459,-0.00152795,-0.0149739 3,-0.00283967,0.00425142,-0.02264927,0.00140894,-0.08147993,-0.0116403 5,0.01841240,-0.03162913,0.00024923,0.00001357,0.00006397,0.00000711,0 .00044612,-0.00050135,-0.00362589,0.00088884,-0.00284558,-0.00020198,- 0.00114897,-0.00074246,0.00232532,0.00063784,-0.00192707,-0.00747113,- 0.01182644,-0.01495557,-0.00118367,0.00035872,-0.00131899,-0.00026728, 0.00028153,0.00007528,0.00113417,-0.02050474,-0.05145413,0.12155110,0. 03438027,-0.07314889,-0.06595893,-0.02955695,0.23937537,-0.00008751,0. 00002129,-0.00000419,0.00031528,-0.00005751,-0.00005859,0.00041967,-0. 00146811,0.00314692,0.00697898,-0.01429571,-0.00406558,-0.00096179,0.0 0004697,-0.00100881,0.00011081,-0.00000426,0.00005703,-0.00006010,0.00 019954,-0.00018427,0.00001654,-0.00000163,0.00001861,-0.00008412,-0.00 003532,-0.00002351,0.00005699,-0.00001191,-0.00014839,-0.05897987,0.06 086881,0.02273615,-0.00060128,-0.00058989,0.00026671,0.00002947,-0.000 01697,-0.00003359,-0.01136801,0.01670264,0.01237030,-0.00038659,0.0001 5112,-0.00021306,-0.00027462,0.00006837,0.00005618,0.00038815,-0.00061 409,-0.00012470,0.06452265,-0.00001076,0.00018757,-0.00002976,0.000108 60,-0.00039499,-0.00020311,-0.00211069,-0.00167416,-0.00173241,-0.0003 4191,-0.04140321,-0.01129112,0.00067501,-0.00072314,0.00058627,0.00011 094,-0.00018980,-0.00004026,0.00005919,-0.00023267,0.00006084,-0.00001 996,-0.00006996,0.00004289,-0.00002517,-0.00007012,-0.00001099,-0.0002 1811,0.00037893,0.00021773,0.05801332,-0.17684691,-0.05811445,-0.00068 541,0.00016865,0.00032278,-0.00006606,0.00007652,0.00006029,0.00532982 ,-0.00058307,-0.00447306,0.00009885,0.00025436,0.00028709,0.00088527,0 .00009184,-0.00020519,-0.00122902,-0.00028321,-0.00035144,-0.06074384, 0.22115613,0.00010473,0.00001101,-0.00015959,-0.00016207,0.00020977,-0 .00009988,0.00291266,-0.00179008,0.00696579,-0.00007448,-0.00594707,0. 00546135,-0.00133901,0.00062923,-0.00308591,0.00043424,0.00019147,-0.0 0017553,-0.00011069,0.00005041,-0.00051817,-0.00001924,-0.00001959,0.0 0000198,0.00005584,0.00000727,-0.00000185,-0.00016663,-0.00005565,-0.0 0028351,0.02186934,-0.05932875,-0.06504136,0.00028343,0.00023708,0.000 27617,0.00000693,0.00011716,0.00005425,0.00960652,-0.00914906,0.002212 01,-0.00001050,0.00007368,-0.00011727,-0.00002067,0.00002941,-0.000224 42,-0.00063233,-0.00025332,0.00037163,-0.03289262,0.07495451,0.0540489 4,-0.00027621,-0.00026635,0.00004108,-0.00205251,-0.00033425,0.0027150 2,-0.03887766,-0.01899660,0.00697072,-0.00158414,0.00097070,-0.0003423 2,0.00039492,-0.00021750,-0.00012501,0.00000326,-0.00006405,0.00000306 ,0.00433543,-0.00188233,0.00062492,-0.00001507,-0.00006167,0.00008726, 0.00009424,0.00002694,-0.00001668,-0.13499227,-0.09351885,-0.00147365, -0.00059263,0.00007449,0.00015462,0.00003201,0.00004913,0.00003272,-0. 00000779,0.00000175,0.00005205,0.00051169,0.00054660,-0.00002379,0.000 79848,0.00006993,0.00006282,0.00030100,0.00009444,-0.00010853,-0.00068 060,0.00003452,0.00005977,-0.00003445,0.00016985,0.00015462,0.17264243 ,0.00067117,0.00029635,-0.00007168,-0.00068712,0.00011176,-0.00235326, -0.00441484,0.00520451,0.00100489,0.00050335,0.00072377,0.00087066,-0. 00006817,-0.00019358,0.00003451,0.00001071,0.00017050,-0.00007419,-0.0 1375296,-0.02087165,-0.00484222,-0.00002688,-0.00007337,-0.00007558,0. 00004612,-0.00019694,-0.00005392,-0.09563890,-0.12457817,0.00259299,0. 00019053,-0.00068610,-0.00018795,0.00001842,0.00003331,0.00000065,-0.0 0007498,-0.00003416,0.00006022,0.00020748,-0.00018483,-0.00011743,0.00 019220,-0.00020691,0.00012215,0.00015139,0.00002676,-0.00003416,-0.000 41123,0.00024578,0.00005521,-0.00021971,0.00015736,0.00003237,0.113303 20,0.14005544,-0.00104016,-0.00048037,0.00015911,0.00175484,-0.0027821 0,0.00674046,0.01155425,0.00505209,0.00400613,-0.00050147,0.00104036,- 0.00330734,-0.00008982,0.00000817,-0.00012970,-0.00007099,-0.00019688, 0.00006941,-0.00281431,-0.00818096,0.00706685,0.00001965,0.00001565,0. 00010931,0.00001316,0.00002033,-0.00000662,-0.00246527,0.00197812,-0.0 4111190,0.00007511,-0.00006675,-0.00018035,0.00000640,-0.00000589,0.00 002729,0.00009223,0.00000762,0.00000622,-0.00003976,-0.00020743,0.0001 8238,0.00248948,0.00021020,0.00036080,-0.00004970,-0.00002329,-0.00009 850,-0.00017046,0.00065506,0.00052337,0.00010557,-0.00008082,0.0003158 7,-0.00886855,0.00303689,0.02526717||0.00001019,0.00000974,0.00000455, -0.00001883,-0.00001141,-0.00001174,0.00000152,0.00000372,0.00000471,- 0.00000043,0.00000468,0.00000593,-0.00000359,0.00000646,-0.00002807,-0 .00000571,-0.00001760,0.00001264,-0.00000079,0.00000088,-0.00000329,-0 .00000070,-0.00000241,0.00000076,-0.00000145,0.00000063,0.00000266,0.0 0000613,-0.00000186,0.00000369,-0.00000620,-0.00000183,-0.00000497,0.0 0000045,0.00000056,0.00000252,0.00000321,0.00000247,-0.00000236,0.0000 0092,-0.00000118,0.00000236,0.00001693,-0.00000204,0.00000101,-0.00002 262,-0.00000440,0.00000718,0.00001929,0.00001475,0.00000352,0.00000140 ,-0.00000190,0.00000073,0.00000026,0.00000074,-0.00000182|||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:41:18 2017.