Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10248. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 2\hnt14_PRODUCTALTtype2optminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 1.29857 0.08082 -0.7497 C 1.29858 0.0809 0.74967 C -0.11065 0.40733 1.2194 C -0.43707 1.77861 0.67543 C -0.43708 1.77853 -0.67561 C -0.11067 0.4072 -1.21944 C 2.33515 -0.15851 -1.54859 C 2.33518 -0.15834 1.54856 H -0.30196 0.25408 2.28659 H -0.6427 2.60073 1.33923 H -0.64272 2.60059 -1.3395 H -0.302 0.25384 -2.28662 H 3.32628 -0.39187 -1.18389 H 3.3263 -0.39173 1.18388 H 2.27094 -0.1444 -2.62752 H 2.27098 -0.14411 2.6275 S -1.04958 -0.59488 0.00004 O -2.4567 -0.28559 0.00004 O -0.66208 -1.98091 0.00011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 estimate D2E/DX2 ! ! R2 R(1,6) 1.5209 estimate D2E/DX2 ! ! R3 R(1,7) 1.3304 estimate D2E/DX2 ! ! R4 R(2,3) 1.5209 estimate D2E/DX2 ! ! R5 R(2,8) 1.3304 estimate D2E/DX2 ! ! R6 R(3,4) 1.5109 estimate D2E/DX2 ! ! R7 R(3,9) 1.095 estimate D2E/DX2 ! ! R8 R(3,17) 1.8365 estimate D2E/DX2 ! ! R9 R(4,5) 1.351 estimate D2E/DX2 ! ! R10 R(4,10) 1.0765 estimate D2E/DX2 ! ! R11 R(5,6) 1.5109 estimate D2E/DX2 ! ! R12 R(5,11) 1.0765 estimate D2E/DX2 ! ! R13 R(6,12) 1.095 estimate D2E/DX2 ! ! R14 R(6,17) 1.8365 estimate D2E/DX2 ! ! R15 R(7,13) 1.0816 estimate D2E/DX2 ! ! R16 R(7,15) 1.0809 estimate D2E/DX2 ! ! R17 R(8,14) 1.0816 estimate D2E/DX2 ! ! R18 R(8,16) 1.0809 estimate D2E/DX2 ! ! R19 R(17,18) 1.4407 estimate D2E/DX2 ! ! R20 R(17,19) 1.4392 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.9903 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.9045 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.1052 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9903 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.9045 estimate D2E/DX2 ! ! A6 A(3,2,8) 125.1051 estimate D2E/DX2 ! ! A7 A(2,3,4) 106.4857 estimate D2E/DX2 ! ! A8 A(2,3,9) 115.6497 estimate D2E/DX2 ! ! A9 A(2,3,17) 98.7157 estimate D2E/DX2 ! ! A10 A(4,3,9) 116.1141 estimate D2E/DX2 ! ! A11 A(4,3,17) 98.3825 estimate D2E/DX2 ! ! A12 A(9,3,17) 118.7768 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.0989 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.8238 estimate D2E/DX2 ! ! A15 A(5,4,10) 128.0741 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0989 estimate D2E/DX2 ! ! A17 A(4,5,11) 128.0741 estimate D2E/DX2 ! ! A18 A(6,5,11) 120.8238 estimate D2E/DX2 ! ! A19 A(1,6,5) 106.4858 estimate D2E/DX2 ! ! A20 A(1,6,12) 115.6496 estimate D2E/DX2 ! ! A21 A(1,6,17) 98.7157 estimate D2E/DX2 ! ! A22 A(5,6,12) 116.1141 estimate D2E/DX2 ! ! A23 A(5,6,17) 98.3825 estimate D2E/DX2 ! ! A24 A(12,6,17) 118.7768 estimate D2E/DX2 ! ! A25 A(1,7,13) 123.3894 estimate D2E/DX2 ! ! A26 A(1,7,15) 123.4175 estimate D2E/DX2 ! ! A27 A(13,7,15) 113.1924 estimate D2E/DX2 ! ! A28 A(2,8,14) 123.3894 estimate D2E/DX2 ! ! A29 A(2,8,16) 123.4175 estimate D2E/DX2 ! ! A30 A(14,8,16) 113.1924 estimate D2E/DX2 ! ! A31 A(3,17,6) 83.2083 estimate D2E/DX2 ! ! A32 A(3,17,18) 112.4691 estimate D2E/DX2 ! ! A33 A(3,17,19) 112.8215 estimate D2E/DX2 ! ! A34 A(6,17,18) 112.4692 estimate D2E/DX2 ! ! A35 A(6,17,19) 112.8215 estimate D2E/DX2 ! ! A36 A(18,17,19) 118.0164 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9577 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.958 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 60.606 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -168.7531 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -40.8829 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -119.3529 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 11.2881 estimate D2E/DX2 ! ! D10 D(7,1,6,17) 139.1583 estimate D2E/DX2 ! ! D11 D(2,1,7,13) 0.2836 estimate D2E/DX2 ! ! D12 D(2,1,7,15) 179.9597 estimate D2E/DX2 ! ! D13 D(6,1,7,13) -179.7653 estimate D2E/DX2 ! ! D14 D(6,1,7,15) -0.0892 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -60.6061 estimate D2E/DX2 ! ! D16 D(1,2,3,9) 168.753 estimate D2E/DX2 ! ! D17 D(1,2,3,17) 40.8827 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 119.3526 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -11.2883 estimate D2E/DX2 ! ! D20 D(8,2,3,17) -139.1586 estimate D2E/DX2 ! ! D21 D(1,2,8,14) -0.2837 estimate D2E/DX2 ! ! D22 D(1,2,8,16) -179.9598 estimate D2E/DX2 ! ! D23 D(3,2,8,14) 179.7654 estimate D2E/DX2 ! ! D24 D(3,2,8,16) 0.0894 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 62.6496 estimate D2E/DX2 ! ! D26 D(2,3,4,10) -117.95 estimate D2E/DX2 ! ! D27 D(9,3,4,5) -166.9732 estimate D2E/DX2 ! ! D28 D(9,3,4,10) 12.4273 estimate D2E/DX2 ! ! D29 D(17,3,4,5) -39.0829 estimate D2E/DX2 ! ! D30 D(17,3,4,10) 140.3175 estimate D2E/DX2 ! ! D31 D(2,3,17,6) -56.358 estimate D2E/DX2 ! ! D32 D(2,3,17,18) -167.9042 estimate D2E/DX2 ! ! D33 D(2,3,17,19) 55.5836 estimate D2E/DX2 ! ! D34 D(4,3,17,6) 51.8689 estimate D2E/DX2 ! ! D35 D(4,3,17,18) -59.6772 estimate D2E/DX2 ! ! D36 D(4,3,17,19) 163.8105 estimate D2E/DX2 ! ! D37 D(9,3,17,6) 177.9219 estimate D2E/DX2 ! ! D38 D(9,3,17,18) 66.3758 estimate D2E/DX2 ! ! D39 D(9,3,17,19) -70.1365 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 179.346 estimate D2E/DX2 ! ! D42 D(10,4,5,6) -179.346 estimate D2E/DX2 ! ! D43 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -62.6496 estimate D2E/DX2 ! ! D45 D(4,5,6,12) 166.9732 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 39.083 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 117.9499 estimate D2E/DX2 ! ! D48 D(11,5,6,12) -12.4273 estimate D2E/DX2 ! ! D49 D(11,5,6,17) -140.3175 estimate D2E/DX2 ! ! D50 D(1,6,17,3) 56.3581 estimate D2E/DX2 ! ! D51 D(1,6,17,18) 167.9042 estimate D2E/DX2 ! ! D52 D(1,6,17,19) -55.5835 estimate D2E/DX2 ! ! D53 D(5,6,17,3) -51.8689 estimate D2E/DX2 ! ! D54 D(5,6,17,18) 59.6772 estimate D2E/DX2 ! ! D55 D(5,6,17,19) -163.8105 estimate D2E/DX2 ! ! D56 D(12,6,17,3) -177.9219 estimate D2E/DX2 ! ! D57 D(12,6,17,18) -66.3758 estimate D2E/DX2 ! ! D58 D(12,6,17,19) 70.1365 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 1.298567 0.080823 -0.749698 2 6 0 1.298579 0.080904 0.749668 3 6 0 -0.110649 0.407326 1.219400 4 6 0 -0.437073 1.778606 0.675432 5 6 0 -0.437084 1.778534 -0.675614 6 6 0 -0.110668 0.407196 -1.219441 7 6 0 2.335149 -0.158507 -1.548585 8 6 0 2.335175 -0.158335 1.548564 9 1 0 -0.301963 0.254081 2.286593 10 1 0 -0.642698 2.600733 1.339232 11 1 0 -0.642719 2.600590 -1.339499 12 1 0 -0.301999 0.253837 -2.286615 13 1 0 3.326275 -0.391866 -1.183890 14 1 0 3.326296 -0.391731 1.183878 15 1 0 2.270936 -0.144396 -2.627522 16 1 0 2.270980 -0.144106 2.627501 17 16 0 -1.049581 -0.594879 0.000040 18 8 0 -2.456704 -0.285593 0.000035 19 8 0 -0.662075 -1.980908 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499366 0.000000 3 C 2.443326 1.520895 0.000000 4 C 2.815299 2.429031 1.510915 0.000000 5 C 2.429032 2.815298 2.361747 1.351046 0.000000 6 C 1.520895 2.443324 2.438841 2.361747 1.510915 7 C 1.330414 2.532541 3.736822 4.047700 3.492776 8 C 2.532540 1.330414 2.531872 3.492772 4.047697 9 H 3.436681 2.225728 1.094982 2.222222 3.334199 10 H 3.805533 3.235070 2.260192 1.076478 2.185839 11 H 3.235071 3.805532 3.411960 2.185840 1.076478 12 H 2.225727 3.436680 3.514586 3.334200 2.222223 13 H 2.126866 2.841427 4.269304 4.725549 4.373997 14 H 2.841427 2.126866 3.528788 4.373994 4.725546 15 H 2.126605 3.521598 4.557977 4.684096 3.852399 16 H 3.521598 2.126605 2.821167 3.852395 4.684093 17 S 2.555872 2.555872 1.836531 2.542588 2.542587 18 O 3.846872 3.846871 2.733306 2.965803 2.965803 19 O 2.942289 2.942290 2.737590 3.826308 3.826308 6 7 8 9 10 6 C 0.000000 7 C 2.531872 0.000000 8 C 3.736820 3.097149 0.000000 9 H 3.514586 4.672599 2.769345 0.000000 10 H 3.411960 4.982014 4.064973 2.553501 0.000000 11 H 2.260192 4.064976 4.982010 4.332524 2.678731 12 H 1.094983 2.769344 4.672598 4.573208 4.332524 13 H 3.528787 1.081568 2.916011 5.062175 5.574454 14 H 4.269303 2.916011 1.081568 3.846728 4.973117 15 H 2.821167 1.080938 4.176603 5.561216 5.635613 16 H 4.557976 4.176604 1.080939 2.625796 4.205151 17 S 1.836531 3.747674 3.747675 2.551076 3.488685 18 O 2.733306 5.037482 5.037484 3.187868 3.662642 19 O 2.737590 3.834443 3.834447 3.217585 4.773369 11 12 13 14 15 11 H 0.000000 12 H 2.553501 0.000000 13 H 4.973120 3.846727 0.000000 14 H 5.574450 5.062174 2.367768 0.000000 15 H 4.205156 2.625795 1.805285 3.962541 0.000000 16 H 5.635609 5.561215 3.962541 1.805286 5.255023 17 S 3.488685 2.551076 4.537733 4.537735 4.258268 18 O 3.662642 3.187869 5.903882 5.903883 5.410598 19 O 4.773369 3.217585 4.453521 4.453526 4.345087 16 17 18 19 16 H 0.000000 17 S 4.258271 0.000000 18 O 5.410600 1.440713 0.000000 19 O 4.345093 1.439179 2.468762 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 -1.247367 -0.022672 0.749696 2 6 0 -1.247384 -0.022592 -0.749670 3 6 0 0.138850 0.390723 -1.219402 4 6 0 0.379478 1.779628 -0.675434 5 6 0 0.379494 1.779557 0.675612 6 6 0 0.138877 0.390594 1.219439 7 6 0 -2.267084 -0.325919 1.548583 8 6 0 -2.267121 -0.325749 -1.548566 9 1 0 0.339312 0.249655 -2.286595 10 1 0 0.533647 2.612939 -1.339234 11 1 0 0.533676 2.612798 1.339497 12 1 0 0.339363 0.249414 2.286613 13 1 0 -3.241804 -0.620383 1.183888 14 1 0 -3.241833 -0.620249 -1.183880 15 1 0 -2.203872 -0.307847 2.627520 16 1 0 -2.203934 -0.307560 -2.627503 17 16 0 1.138213 -0.551234 -0.000042 18 8 0 2.523411 -0.155153 -0.000037 19 8 0 0.837537 -1.958654 -0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958596 1.0121080 0.9740202 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.357182856409 -0.042843868598 1.416720509455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.357214995893 -0.042692504655 -1.416670603505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.262388539821 0.738358593260 -2.304335439358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.717109703429 3.363010365983 -1.276384894305 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 0.717138900551 3.362875859377 1.276722038626 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 0.262439632725 0.738115633046 2.304406132295 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 C7 Shell 7 SP 6 bf 25 - 28 -4.284168488835 -0.615897142641 2.926398150577 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 C8 Shell 8 SP 6 bf 29 - 32 -4.284237713606 -0.615575788703 -2.926365252163 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 H9 Shell 9 S 6 bf 33 - 33 0.641207239144 0.471780089601 -4.321037940291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 1.008445746496 4.937739177903 -2.530785101314 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 H11 Shell 11 S 6 bf 35 - 35 1.008502137299 4.937471933404 2.531282872357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 0.641303774959 0.471324111692 4.321072728431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.126121343053 -1.172353711332 2.237224478545 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 -6.126176794937 -1.172101555457 -2.237208587666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.164713894165 -0.581746350902 4.965293595215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.164830917385 -0.581204552321 -4.965260696801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.150911132509 -1.041680700447 -0.000078981963 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 4.768555636802 -0.293196488654 -0.000069533332 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.582715563298 -3.701319113576 -0.000213152518 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0782262274 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) = -0.231009027681E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 Alpha occ. eigenvalues -- -0.89252 -0.88941 -0.78558 -0.72849 -0.72224 Alpha occ. eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 Alpha occ. eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 Alpha occ. eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 Alpha virt. eigenvalues -- -0.01133 0.00981 0.01097 0.05087 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10562 0.11556 0.12178 0.13338 Alpha virt. eigenvalues -- 0.13826 0.14035 0.17702 0.18806 0.19266 Alpha virt. eigenvalues -- 0.19609 0.20043 0.20524 0.20529 0.20685 Alpha virt. eigenvalues -- 0.21344 0.21607 0.22473 0.30446 0.30926 Alpha virt. eigenvalues -- 0.31461 0.32904 0.34963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 1 1 C 1S 0.19743 -0.27159 0.15219 0.32946 -0.32685 2 1PX 0.08802 -0.03571 -0.02060 -0.15820 0.02711 3 1PY 0.01842 -0.03016 -0.02945 -0.05852 0.00713 4 1PZ -0.04530 0.04354 -0.01829 -0.00512 -0.21410 5 2 C 1S 0.19743 -0.27159 0.15219 0.32946 0.32685 6 1PX 0.08802 -0.03571 -0.02060 -0.15820 -0.02711 7 1PY 0.01842 -0.03016 -0.02945 -0.05852 -0.00710 8 1PZ 0.04530 -0.04354 0.01829 0.00512 -0.21410 9 3 C 1S 0.28666 -0.21774 -0.01136 -0.06561 0.30238 10 1PX 0.01952 0.07474 -0.06653 -0.08660 -0.07867 11 1PY -0.01567 -0.06417 -0.07122 -0.08549 -0.00880 12 1PZ 0.12667 -0.07002 -0.00991 -0.04010 -0.03343 13 4 C 1S 0.21935 -0.26166 -0.14036 -0.27622 0.11062 14 1PX -0.00854 0.03123 -0.02176 -0.01391 -0.01803 15 1PY -0.10015 0.06783 0.01476 0.00989 -0.05492 16 1PZ 0.06300 -0.07184 -0.04381 -0.08777 -0.08173 17 5 C 1S 0.21935 -0.26166 -0.14036 -0.27622 -0.11062 18 1PX -0.00854 0.03123 -0.02176 -0.01391 0.01803 19 1PY -0.10014 0.06783 0.01476 0.00988 0.05493 20 1PZ -0.06301 0.07185 0.04381 0.08777 -0.08173 21 6 C 1S 0.28666 -0.21774 -0.01136 -0.06561 -0.30238 22 1PX 0.01952 0.07474 -0.06653 -0.08660 0.07866 23 1PY -0.01566 -0.06418 -0.07122 -0.08549 0.00881 24 1PZ -0.12667 0.07002 0.00990 0.04010 -0.03343 25 7 C 1S 0.04667 -0.11875 0.10517 0.34767 -0.37301 26 1PX 0.03673 -0.05375 0.03288 0.06587 -0.10827 27 1PY 0.00959 -0.02014 0.00424 0.01704 -0.03246 28 1PZ -0.02419 0.04613 -0.03482 -0.09108 0.02737 29 8 C 1S 0.04667 -0.11875 0.10517 0.34767 0.37301 30 1PX 0.03673 -0.05376 0.03288 0.06587 0.10827 31 1PY 0.00959 -0.02013 0.00423 0.01703 0.03246 32 1PZ 0.02419 -0.04614 0.03482 0.09108 0.02737 33 9 H 1S 0.07889 -0.05858 -0.00121 -0.00986 0.14875 34 10 H 1S 0.05171 -0.07509 -0.04734 -0.09821 0.05412 35 11 H 1S 0.05171 -0.07509 -0.04734 -0.09821 -0.05412 36 12 H 1S 0.07889 -0.05858 -0.00121 -0.00986 -0.14875 37 13 H 1S 0.01207 -0.04023 0.04112 0.14900 -0.12109 38 14 H 1S 0.01207 -0.04023 0.04112 0.14900 0.12109 39 15 H 1S 0.01475 -0.03774 0.03374 0.11958 -0.16282 40 16 H 1S 0.01475 -0.03774 0.03374 0.11958 0.16282 41 17 S 1S 0.57098 0.29110 0.00462 -0.00313 0.00000 42 1PX -0.00195 0.21148 -0.28627 0.14959 0.00000 43 1PY 0.00490 -0.20149 -0.33005 0.04730 0.00001 44 1PZ 0.00000 -0.00001 -0.00001 0.00000 -0.10783 45 1D 0 -0.03575 -0.04225 -0.00183 -0.00788 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.01491 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01109 48 1D+2 -0.00151 -0.00375 -0.08964 0.04784 0.00000 49 1D-2 0.01596 0.04700 -0.00340 0.01461 0.00000 50 18 O 1S 0.26779 0.35304 -0.52078 0.30274 0.00000 51 1PX -0.19845 -0.16266 0.18683 -0.08301 0.00000 52 1PY -0.04830 -0.09016 0.01043 -0.03210 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02283 54 19 O 1S 0.26564 0.36025 0.55244 -0.16223 0.00000 55 1PX 0.03520 0.07927 0.00509 0.00769 0.00000 56 1PY 0.19993 0.17101 0.19764 -0.05200 0.00000 57 1PZ 0.00001 0.00001 0.00001 0.00000 -0.02578 6 7 8 9 10 O O O O O Eigenvalues -- -0.89252 -0.88941 -0.78558 -0.72849 -0.72224 1 1 C 1S -0.05777 0.06806 0.27210 -0.00591 0.15985 2 1PX -0.20729 -0.18320 0.03595 -0.10296 0.12596 3 1PY -0.01911 -0.06221 0.03591 -0.07829 -0.00351 4 1PZ 0.07370 0.05589 -0.27405 -0.16505 0.07908 5 2 C 1S -0.05777 -0.06806 0.27210 -0.00591 -0.15985 6 1PX -0.20729 0.18321 0.03596 -0.10295 -0.12596 7 1PY -0.01910 0.06221 0.03588 -0.07831 0.00350 8 1PZ -0.07369 0.05590 0.27406 0.16504 0.07909 9 3 C 1S -0.20460 0.37290 -0.17266 -0.22401 -0.13785 10 1PX 0.02043 0.06576 -0.17178 0.13091 0.10581 11 1PY 0.14934 0.07677 0.02702 -0.08957 0.25508 12 1PZ -0.03875 -0.03022 0.10016 0.24195 0.02164 13 4 C 1S 0.36868 0.24169 0.04449 0.00583 0.32620 14 1PX 0.02665 -0.00499 -0.05315 0.06571 0.02600 15 1PY 0.15531 -0.07592 0.08285 0.04836 0.08525 16 1PZ 0.14697 -0.17206 0.08307 0.16077 -0.22790 17 5 C 1S 0.36867 -0.24170 0.04449 0.00583 -0.32620 18 1PX 0.02665 0.00498 -0.05315 0.06570 -0.02600 19 1PY 0.15533 0.07593 0.08286 0.04837 -0.08523 20 1PZ -0.14696 -0.17205 -0.08306 -0.16076 -0.22791 21 6 C 1S -0.20461 -0.37290 -0.17266 -0.22402 0.13784 22 1PX 0.02043 -0.06576 -0.17179 0.13090 -0.10581 23 1PY 0.14933 -0.07677 0.02703 -0.08954 -0.25509 24 1PZ 0.03876 -0.03022 -0.10015 -0.24196 0.02161 25 7 C 1S 0.23900 0.31787 -0.24938 0.02306 -0.15951 26 1PX -0.04088 -0.00475 0.09571 -0.08018 0.16196 27 1PY -0.00058 -0.00358 0.03702 -0.04085 0.03313 28 1PZ -0.00780 -0.01272 -0.16131 -0.08458 -0.05889 29 8 C 1S 0.23898 -0.31788 -0.24938 0.02306 0.15951 30 1PX -0.04088 0.00475 0.09571 -0.08018 -0.16196 31 1PY -0.00058 0.00358 0.03701 -0.04086 -0.03313 32 1PZ 0.00780 -0.01272 0.16131 0.08458 -0.05889 33 9 H 1S -0.07570 0.18379 -0.15509 -0.22552 -0.08236 34 10 H 1S 0.18949 0.13651 0.02192 -0.03209 0.28322 35 11 H 1S 0.18948 -0.13652 0.02192 -0.03209 -0.28322 36 12 H 1S -0.07571 -0.18379 -0.15509 -0.22552 0.08235 37 13 H 1S 0.13455 0.14623 -0.14712 0.07715 -0.15129 38 14 H 1S 0.13455 -0.14623 -0.14712 0.07715 0.15130 39 15 H 1S 0.10465 0.13831 -0.20531 -0.04364 -0.10690 40 16 H 1S 0.10464 -0.13831 -0.20531 -0.04364 0.10690 41 17 S 1S -0.14045 0.00000 -0.19611 0.34270 0.00000 42 1PX 0.13572 0.00000 0.07482 -0.07613 0.00000 43 1PY -0.13563 0.00001 -0.08962 0.07672 -0.00001 44 1PZ -0.00001 -0.16850 -0.00001 0.00000 0.13585 45 1D 0 -0.02416 0.00000 -0.02685 0.00543 0.00000 46 1D+1 0.00000 0.01828 0.00000 0.00000 -0.02131 47 1D-1 0.00000 -0.02270 0.00000 0.00000 0.00200 48 1D+2 -0.02372 0.00000 0.01464 -0.00207 0.00000 49 1D-2 0.02256 0.00000 0.01219 -0.00732 0.00000 50 18 O 1S 0.11186 0.00000 0.24055 -0.34249 0.00000 51 1PX 0.02302 0.00000 0.07761 -0.19359 0.00000 52 1PY -0.02644 0.00000 -0.01875 -0.01761 0.00000 53 1PZ 0.00000 -0.04783 0.00000 0.00000 0.04447 54 19 O 1S 0.25596 -0.00001 0.15346 -0.32841 0.00000 55 1PX 0.04856 0.00000 0.00208 0.00808 0.00000 56 1PY -0.00578 0.00000 -0.06423 0.18944 0.00000 57 1PZ 0.00000 -0.04202 0.00000 0.00001 0.06771 11 12 13 14 15 O O O O O Eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 1 1 C 1S -0.24253 0.08964 0.01094 -0.02352 0.00150 2 1PX 0.02913 -0.05728 0.23429 0.16016 -0.13626 3 1PY -0.02740 -0.07155 0.03445 -0.13177 -0.18724 4 1PZ -0.11652 0.06497 0.18937 -0.17525 0.19656 5 2 C 1S 0.24253 0.08964 0.01094 -0.02352 0.00150 6 1PX -0.02913 -0.05728 0.23428 0.16017 -0.13627 7 1PY 0.02741 -0.07155 0.03447 -0.13179 -0.18722 8 1PZ -0.11652 -0.06498 -0.18937 0.17523 -0.19658 9 3 C 1S -0.13721 0.00804 -0.08217 0.03250 -0.01777 10 1PX -0.24029 -0.00367 -0.25741 0.04671 0.16261 11 1PY 0.11378 -0.11818 -0.15772 -0.23049 -0.16694 12 1PZ 0.09056 -0.24654 0.12058 0.01045 0.00757 13 4 C 1S 0.12529 0.05685 0.00485 -0.00880 -0.00100 14 1PX -0.02684 0.06135 -0.08448 0.09321 0.17057 15 1PY 0.08347 0.32302 0.14726 0.24041 -0.00530 16 1PZ -0.08309 -0.16103 0.18661 -0.06870 0.22467 17 5 C 1S -0.12529 0.05685 0.00485 -0.00880 -0.00100 18 1PX 0.02684 0.06136 -0.08449 0.09321 0.17057 19 1PY -0.08347 0.32301 0.14728 0.24041 -0.00527 20 1PZ -0.08310 0.16107 -0.18659 0.06872 -0.22468 21 6 C 1S 0.13721 0.00804 -0.08217 0.03250 -0.01777 22 1PX 0.24030 -0.00366 -0.25741 0.04671 0.16261 23 1PY -0.11379 -0.11821 -0.15771 -0.23049 -0.16694 24 1PZ 0.09054 0.24653 -0.12060 -0.01048 -0.00759 25 7 C 1S 0.12445 -0.07588 0.04076 0.01302 -0.00727 26 1PX -0.27031 0.18196 0.13111 -0.21615 0.29467 27 1PY -0.09605 0.03083 0.02277 -0.15698 0.00751 28 1PZ 0.18125 -0.08999 0.31023 0.02841 -0.06957 29 8 C 1S -0.12445 -0.07588 0.04076 0.01302 -0.00727 30 1PX 0.27031 0.18196 0.13110 -0.21615 0.29467 31 1PY 0.09602 0.03082 0.02280 -0.15698 0.00750 32 1PZ 0.18125 0.08999 -0.31023 -0.02843 0.06956 33 9 H 1S -0.16063 0.16339 -0.12971 0.03654 0.01812 34 10 H 1S 0.13401 0.25904 -0.00977 0.16150 -0.08537 35 11 H 1S -0.13401 0.25903 -0.00977 0.16150 -0.08537 36 12 H 1S 0.16063 0.16339 -0.12971 0.03654 0.01812 37 13 H 1S 0.18956 -0.13224 -0.13182 0.16834 -0.18024 38 14 H 1S -0.18956 -0.13224 -0.13182 0.16834 -0.18024 39 15 H 1S 0.17043 -0.08590 0.22377 0.01986 -0.04384 40 16 H 1S -0.17043 -0.08590 0.22377 0.01986 -0.04384 41 17 S 1S 0.00000 0.13831 0.02762 -0.02092 0.00561 42 1PX 0.00000 0.06896 -0.03960 -0.25578 -0.14019 43 1PY -0.00001 -0.10733 -0.09147 0.07108 0.21163 44 1PZ 0.27044 0.00000 0.00000 0.00001 0.00001 45 1D 0 0.00000 0.00692 -0.01387 0.02732 0.02824 46 1D+1 -0.00946 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.01538 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.01051 0.01789 0.00350 0.00174 49 1D-2 0.00000 0.01207 -0.00053 0.01430 0.02505 50 18 O 1S 0.00000 -0.16985 0.05747 0.27331 0.07108 51 1PX 0.00000 -0.13023 0.05435 0.28802 0.02106 52 1PY -0.00001 -0.12348 -0.06707 0.19947 0.27082 53 1PZ 0.15262 0.00000 0.00000 0.00001 0.00002 54 19 O 1S 0.00000 -0.24608 -0.14561 0.02542 0.18858 55 1PX 0.00000 0.08522 -0.00256 -0.26246 -0.23624 56 1PY -0.00001 0.19170 0.14334 0.00935 -0.20779 57 1PZ 0.14319 0.00001 0.00001 0.00000 -0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 1 1 C 1S 0.06194 -0.04177 -0.03095 0.04315 0.00334 2 1PX -0.18569 -0.09641 -0.19151 0.06691 0.10672 3 1PY -0.09703 -0.02956 -0.05387 0.08060 -0.04963 4 1PZ -0.00184 0.07762 -0.00341 -0.04435 -0.05038 5 2 C 1S -0.06194 -0.04177 0.03095 -0.04315 0.00334 6 1PX 0.18569 -0.09641 0.19152 -0.06691 0.10672 7 1PY 0.09704 -0.02955 0.05387 -0.08059 -0.04964 8 1PZ -0.00183 -0.07762 -0.00340 -0.04436 0.05037 9 3 C 1S 0.06284 0.02613 -0.01191 -0.13617 0.05119 10 1PX -0.20326 0.03971 -0.11449 0.07464 -0.07369 11 1PY 0.08777 0.03055 -0.02113 -0.18430 -0.19768 12 1PZ -0.11967 -0.08200 0.39577 -0.24955 -0.22143 13 4 C 1S -0.04567 0.02799 0.06207 0.00183 0.00188 14 1PX -0.05487 -0.03626 -0.02117 0.06905 -0.03369 15 1PY -0.06220 -0.12079 -0.03083 0.28484 0.05911 16 1PZ 0.02515 0.17375 -0.00913 -0.03512 0.40504 17 5 C 1S 0.04567 0.02799 -0.06207 -0.00183 0.00188 18 1PX 0.05486 -0.03626 0.02117 -0.06905 -0.03369 19 1PY 0.06219 -0.12077 0.03083 -0.28483 0.05916 20 1PZ 0.02516 -0.17376 -0.00913 -0.03515 -0.40503 21 6 C 1S -0.06284 0.02613 0.01191 0.13617 0.05119 22 1PX 0.20325 0.03971 0.11450 -0.07465 -0.07368 23 1PY -0.08776 0.03054 0.02109 0.18432 -0.19770 24 1PZ -0.11968 0.08201 0.39576 -0.24953 0.22141 25 7 C 1S 0.01788 -0.00706 0.00354 0.01821 -0.02272 26 1PX 0.02518 0.01721 -0.03473 -0.25775 -0.15013 27 1PY -0.01552 0.00238 -0.00966 -0.03902 -0.09721 28 1PZ -0.33443 -0.13872 -0.27431 -0.22174 -0.07030 29 8 C 1S -0.01788 -0.00706 -0.00354 -0.01821 -0.02272 30 1PX -0.02519 0.01721 0.03472 0.25775 -0.15013 31 1PY 0.01556 0.00236 0.00969 0.03904 -0.09722 32 1PZ -0.33443 0.13872 -0.27432 -0.22174 0.07030 33 9 H 1S 0.08307 0.06888 -0.28600 0.13320 0.18949 34 10 H 1S -0.07684 -0.13447 0.01865 0.19237 -0.15959 35 11 H 1S 0.07684 -0.13447 -0.01865 -0.19237 -0.15958 36 12 H 1S -0.08307 0.06888 0.28600 -0.13320 0.18949 37 13 H 1S 0.06493 0.01867 0.08288 0.23090 0.13046 38 14 H 1S -0.06493 0.01867 -0.08288 -0.23090 0.13046 39 15 H 1S -0.22407 -0.10201 -0.19004 -0.16438 -0.06632 40 16 H 1S 0.22407 -0.10201 0.19004 0.16438 -0.06632 41 17 S 1S 0.00000 -0.01791 0.00000 0.00000 -0.05630 42 1PX 0.00001 -0.13969 0.00000 0.00000 0.16154 43 1PY -0.00002 -0.24390 0.00001 0.00000 -0.03985 44 1PZ 0.37766 -0.00001 -0.22843 -0.08622 0.00000 45 1D 0 0.00000 0.00132 0.00000 0.00000 0.01068 46 1D+1 0.01734 0.00000 0.00358 -0.02403 0.00000 47 1D-1 -0.00875 0.00000 0.00790 0.03364 0.00000 48 1D+2 0.00000 -0.09213 0.00000 0.00000 0.05834 49 1D-2 0.00000 -0.01657 0.00000 0.00000 -0.03062 50 18 O 1S 0.00000 0.25257 0.00000 0.00000 -0.11787 51 1PX 0.00000 0.49320 0.00000 0.00000 -0.16303 52 1PY -0.00002 -0.04263 0.00001 0.00001 -0.23165 53 1PZ 0.35908 -0.00001 -0.22227 -0.12814 -0.00001 54 19 O 1S 0.00000 -0.29383 0.00000 0.00000 0.05344 55 1PX 0.00001 0.06760 0.00000 0.00000 0.15145 56 1PY -0.00002 0.50629 0.00001 0.00001 -0.20442 57 1PZ 0.34393 0.00003 -0.25010 -0.15736 -0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 1 1 C 1S -0.05088 0.07072 0.04390 0.01840 0.00195 2 1PX -0.25065 -0.01707 -0.10485 0.05857 -0.01236 3 1PY 0.01227 -0.16298 0.24540 0.00699 0.19971 4 1PZ 0.01507 -0.31582 -0.23855 0.00237 0.07551 5 2 C 1S 0.05089 0.07072 0.04390 -0.01840 0.00195 6 1PX 0.25065 -0.01706 -0.10484 -0.05857 -0.01236 7 1PY -0.01227 -0.16301 0.24537 -0.00699 0.19972 8 1PZ 0.01507 0.31581 0.23857 0.00237 -0.07548 9 3 C 1S 0.00518 -0.01682 -0.05598 0.00137 0.03604 10 1PX -0.25747 0.20217 0.03626 0.05823 0.00698 11 1PY -0.29632 0.03500 0.02163 0.06508 -0.14583 12 1PZ -0.02054 -0.04846 -0.21504 0.00355 0.07829 13 4 C 1S 0.00042 0.01495 -0.01406 0.00838 -0.03849 14 1PX 0.00938 0.22645 -0.02389 -0.00482 0.10784 15 1PY 0.29653 -0.09283 0.03040 -0.06839 0.09227 16 1PZ -0.01849 0.00311 0.13724 -0.00145 0.01677 17 5 C 1S -0.00042 0.01495 -0.01406 -0.00838 -0.03849 18 1PX -0.00938 0.22645 -0.02389 0.00482 0.10784 19 1PY -0.29653 -0.09283 0.03041 0.06839 0.09228 20 1PZ -0.01852 -0.00313 -0.13724 -0.00144 -0.01677 21 6 C 1S -0.00518 -0.01682 -0.05598 -0.00137 0.03604 22 1PX 0.25747 0.20217 0.03626 -0.05823 0.00698 23 1PY 0.29632 0.03499 0.02161 -0.06508 -0.14582 24 1PZ -0.02051 0.04846 0.21504 0.00354 -0.07830 25 7 C 1S 0.02563 -0.00667 -0.02021 -0.00803 0.00435 26 1PX 0.24483 0.11210 -0.05714 -0.04174 -0.06719 27 1PY 0.13598 -0.08788 0.20706 -0.01964 0.16302 28 1PZ 0.07292 0.26309 0.15968 -0.00249 -0.04640 29 8 C 1S -0.02563 -0.00667 -0.02021 0.00803 0.00435 30 1PX -0.24483 0.11209 -0.05715 0.04174 -0.06719 31 1PY -0.13598 -0.08785 0.20708 0.01964 0.16301 32 1PZ 0.07291 -0.26310 -0.15966 -0.00249 0.04642 33 9 H 1S 0.00965 0.05744 0.13820 -0.00023 -0.02445 34 10 H 1S 0.19759 -0.02422 -0.06356 -0.04083 0.04103 35 11 H 1S -0.19759 -0.02422 -0.06356 0.04083 0.04103 36 12 H 1S -0.00965 0.05744 0.13820 0.00023 -0.02445 37 13 H 1S -0.19878 -0.14497 -0.06487 0.03075 0.03174 38 14 H 1S 0.19878 -0.14497 -0.06487 -0.03075 0.03174 39 15 H 1S 0.08299 0.21265 0.12369 -0.00934 -0.03927 40 16 H 1S -0.08299 0.21265 0.12369 0.00934 -0.03927 41 17 S 1S 0.00000 -0.04394 -0.01185 0.00000 0.05531 42 1PX 0.00000 0.06726 -0.01519 0.00000 -0.00019 43 1PY 0.00000 -0.06834 0.01999 0.00000 0.07615 44 1PZ 0.01341 0.00000 0.00000 -0.00088 0.00000 45 1D 0 0.00000 0.02238 -0.02911 0.00001 0.03910 46 1D+1 0.04150 0.00000 0.00001 0.11526 0.00000 47 1D-1 0.03685 0.00000 0.00000 0.12329 0.00000 48 1D+2 0.00000 -0.03060 -0.04636 0.00001 -0.12171 49 1D-2 0.00000 -0.09044 0.14250 0.00000 -0.09788 50 18 O 1S 0.00000 0.01232 -0.01004 0.00000 0.03007 51 1PX 0.00000 0.18556 -0.19522 0.00001 0.15669 52 1PY -0.00001 -0.19585 0.43722 -0.00004 0.40286 53 1PZ 0.16633 -0.00001 0.00003 0.68213 0.00002 54 19 O 1S 0.00000 -0.01714 -0.02731 0.00000 0.01690 55 1PX 0.00000 0.33197 -0.23850 -0.00001 0.70090 56 1PY 0.00001 -0.05967 0.23680 0.00004 -0.13019 57 1PZ -0.10858 -0.00001 0.00002 -0.68113 -0.00001 26 27 28 29 30 O O O O V Eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 -0.01133 1 1 C 1S 0.01287 -0.00119 0.04855 0.00054 -0.00825 2 1PX 0.13425 -0.00352 0.12905 -0.11199 0.10169 3 1PY -0.29605 0.22512 0.08246 0.33754 -0.35424 4 1PZ 0.01259 0.01207 0.09387 -0.00362 0.00350 5 2 C 1S 0.01287 0.00119 0.04855 -0.00054 -0.00825 6 1PX 0.13425 0.00352 0.12905 0.11199 0.10169 7 1PY -0.29604 -0.22513 0.08247 -0.33754 -0.35423 8 1PZ -0.01262 0.01205 -0.09386 -0.00366 -0.00354 9 3 C 1S -0.03288 0.09290 -0.01432 -0.04492 0.05457 10 1PX -0.12539 0.28137 -0.17912 -0.11703 0.10481 11 1PY 0.13883 -0.22268 0.04060 0.18447 -0.10929 12 1PZ -0.06094 0.24254 -0.01487 -0.09645 0.08052 13 4 C 1S 0.03083 0.02882 0.00346 0.02030 0.03631 14 1PX -0.07443 0.08569 0.59722 -0.04252 -0.05684 15 1PY -0.07642 0.01993 -0.11712 -0.09897 -0.05009 16 1PZ -0.02645 -0.00197 0.00047 -0.01842 -0.03183 17 5 C 1S 0.03083 -0.02882 0.00346 -0.02030 0.03631 18 1PX -0.07443 -0.08569 0.59722 0.04252 -0.05684 19 1PY -0.07642 -0.01993 -0.11712 0.09897 -0.05009 20 1PZ 0.02644 -0.00197 -0.00050 -0.01841 0.03183 21 6 C 1S -0.03288 -0.09290 -0.01432 0.04492 0.05457 22 1PX -0.12539 -0.28136 -0.17912 0.11703 0.10481 23 1PY 0.13882 0.22266 0.04060 -0.18446 -0.10929 24 1PZ 0.06096 0.24257 0.01488 -0.09648 -0.08053 25 7 C 1S -0.00749 -0.02140 -0.00634 0.00685 0.00949 26 1PX 0.05576 -0.13111 -0.06950 -0.13396 -0.12954 27 1PY -0.29822 0.18428 0.03141 0.49668 0.46378 28 1PZ -0.00797 -0.00815 -0.03912 -0.00078 -0.00565 29 8 C 1S -0.00749 0.02140 -0.00634 -0.00685 0.00949 30 1PX 0.05576 0.13111 -0.06950 0.13396 -0.12954 31 1PY -0.29822 -0.18428 0.03141 -0.49668 0.46378 32 1PZ 0.00794 -0.00817 0.03912 -0.00084 0.00570 33 9 H 1S -0.00620 -0.07417 -0.03503 0.01415 -0.02010 34 10 H 1S -0.02485 0.04708 -0.00431 -0.05940 0.01378 35 11 H 1S -0.02485 -0.04708 -0.00431 0.05940 0.01378 36 12 H 1S -0.00620 0.07417 -0.03503 -0.01415 -0.02010 37 13 H 1S 0.02553 0.04597 0.06361 -0.00888 -0.00488 38 14 H 1S 0.02553 -0.04597 0.06361 0.00888 -0.00488 39 15 H 1S -0.01276 -0.02182 -0.04523 0.00350 -0.00057 40 16 H 1S -0.01276 0.02182 -0.04523 -0.00350 -0.00057 41 17 S 1S -0.09016 0.00000 -0.11909 0.00000 -0.31254 42 1PX 0.09922 0.00000 0.07237 0.00000 0.00400 43 1PY -0.02694 0.00000 -0.08170 -0.00001 -0.05239 44 1PZ 0.00000 -0.05801 0.00000 0.10112 0.00000 45 1D 0 -0.05740 -0.00001 -0.05321 0.00001 -0.07486 46 1D+1 0.00001 0.11772 0.00000 -0.06032 0.00000 47 1D-1 0.00001 -0.11459 0.00000 0.05247 0.00001 48 1D+2 -0.09306 0.00000 0.00501 0.00000 0.01745 49 1D-2 0.10060 -0.00001 0.06495 0.00000 0.04249 50 18 O 1S -0.03260 0.00000 -0.01796 0.00000 0.04232 51 1PX -0.24761 0.00000 -0.12206 0.00000 -0.20018 52 1PY 0.54527 -0.00002 -0.03713 0.00001 -0.04827 53 1PZ 0.00003 0.40237 0.00000 -0.16663 0.00000 54 19 O 1S -0.03118 0.00000 -0.02154 0.00000 0.02358 55 1PX 0.23456 0.00000 -0.12477 0.00000 0.06837 56 1PY 0.19660 -0.00002 0.16242 0.00001 0.15642 57 1PZ 0.00001 0.41537 0.00001 -0.15109 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.00981 0.01097 0.05087 0.08834 0.09103 1 1 C 1S -0.06494 0.01047 -0.00305 -0.01687 0.15064 2 1PX -0.11587 0.06251 0.13336 0.03587 0.31813 3 1PY 0.04620 -0.22740 -0.51487 -0.10005 0.03719 4 1PZ -0.04418 -0.00543 -0.02468 0.07129 0.10077 5 2 C 1S 0.06494 0.01047 0.00305 0.01688 0.15065 6 1PX 0.11587 0.06250 -0.13336 -0.03586 0.31812 7 1PY -0.04620 -0.22740 0.51487 0.10004 0.03720 8 1PZ -0.04418 0.00540 -0.02462 0.07130 -0.10077 9 3 C 1S -0.02648 -0.14259 0.00906 0.13537 -0.01842 10 1PX 0.00123 -0.21581 -0.00534 0.17173 0.31603 11 1PY 0.01143 0.19196 0.04315 -0.15723 0.30924 12 1PZ -0.02532 -0.18178 0.00500 0.17342 -0.00355 13 4 C 1S 0.01051 0.03023 -0.04947 -0.00159 -0.12736 14 1PX 0.65640 0.02518 0.14539 -0.08154 0.00519 15 1PY -0.13076 -0.03957 0.06093 0.02886 0.25363 16 1PZ 0.00210 -0.00444 0.05311 0.03614 0.09319 17 5 C 1S -0.01051 0.03023 0.04947 0.00159 -0.12736 18 1PX -0.65640 0.02520 -0.14539 0.08155 0.00519 19 1PY 0.13076 -0.03957 -0.06093 -0.02886 0.25364 20 1PZ 0.00213 0.00443 0.05311 0.03613 -0.09317 21 6 C 1S 0.02647 -0.14259 -0.00906 -0.13537 -0.01842 22 1PX -0.00124 -0.21581 0.00534 -0.17173 0.31603 23 1PY -0.01142 0.19194 -0.04315 0.15721 0.30924 24 1PZ -0.02532 0.18181 0.00500 0.17345 0.00357 25 7 C 1S 0.01487 -0.01719 0.00395 -0.01578 0.02974 26 1PX 0.04052 -0.09109 -0.11583 -0.03639 0.05133 27 1PY -0.07063 0.23756 0.39579 0.05916 0.05112 28 1PZ -0.01240 0.01200 -0.00330 0.01986 -0.01701 29 8 C 1S -0.01487 -0.01719 -0.00395 0.01578 0.02974 30 1PX -0.04052 -0.09109 0.11583 0.03639 0.05133 31 1PY 0.07063 0.23756 -0.39579 -0.05916 0.05112 32 1PZ -0.01239 -0.01197 -0.00335 0.01986 0.01701 33 9 H 1S -0.01085 0.00670 0.00297 0.08203 -0.01207 34 10 H 1S -0.00354 -0.03082 0.02426 0.03361 -0.07580 35 11 H 1S 0.00354 -0.03082 -0.02426 -0.03361 -0.07580 36 12 H 1S 0.01085 0.00670 -0.00297 -0.08203 -0.01207 37 13 H 1S -0.02202 0.00354 -0.00769 0.01203 0.08533 38 14 H 1S 0.02202 0.00354 0.00769 -0.01203 0.08533 39 15 H 1S 0.00853 -0.00010 0.00468 -0.01924 -0.03933 40 16 H 1S -0.00853 -0.00010 -0.00468 0.01924 -0.03933 41 17 S 1S 0.00001 0.50359 0.00000 0.00000 0.00417 42 1PX 0.00000 -0.02038 0.00000 0.00001 0.19329 43 1PY -0.00001 -0.01652 0.00001 -0.00004 0.17169 44 1PZ 0.18056 0.00000 -0.14893 0.76323 0.00000 45 1D 0 0.00000 0.11447 0.00000 0.00000 0.00740 46 1D+1 -0.02096 0.00000 -0.00086 0.04068 0.00000 47 1D-1 0.01274 -0.00001 -0.01083 -0.03854 0.00001 48 1D+2 0.00000 0.01869 0.00000 0.00000 -0.13010 49 1D-2 0.00000 -0.05693 0.00000 0.00000 -0.00918 50 18 O 1S 0.00000 -0.05786 0.00000 0.00000 -0.06083 51 1PX 0.00000 0.27975 0.00000 0.00000 0.11577 52 1PY 0.00000 0.11230 0.00000 0.00001 -0.02657 53 1PZ -0.06239 0.00000 0.05468 -0.25441 0.00000 54 19 O 1S 0.00000 -0.07114 0.00000 0.00000 0.05278 55 1PX 0.00000 -0.07466 0.00000 0.00000 -0.04916 56 1PY 0.00000 -0.31688 0.00000 0.00001 0.09834 57 1PZ -0.07046 -0.00001 0.04413 -0.25651 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10562 0.11556 0.12178 0.13338 0.13826 1 1 C 1S 0.10925 0.12960 -0.30116 -0.00681 0.32202 2 1PX 0.17008 0.31442 -0.00196 -0.09816 0.14219 3 1PY 0.09858 0.03681 0.04829 -0.06043 0.12770 4 1PZ 0.06495 0.26968 0.49603 -0.01423 -0.12937 5 2 C 1S 0.10925 -0.12960 0.30116 -0.00681 -0.32202 6 1PX 0.17008 -0.31442 0.00197 -0.09816 -0.14219 7 1PY 0.09858 -0.03684 -0.04834 -0.06043 -0.12768 8 1PZ -0.06495 0.26969 0.49602 0.01422 -0.12938 9 3 C 1S -0.12684 0.03994 0.02296 0.01591 0.23740 10 1PX 0.22453 -0.34674 0.00505 -0.14129 -0.20249 11 1PY -0.26047 -0.27901 0.20778 -0.13794 0.19444 12 1PZ -0.07519 0.02331 0.07157 0.00651 0.19745 13 4 C 1S 0.13579 0.11308 -0.08368 0.00398 -0.09516 14 1PX -0.06741 0.06000 0.05003 -0.02728 0.09702 15 1PY -0.23502 -0.22217 0.15734 -0.07472 0.20850 16 1PZ -0.09154 -0.13984 0.14510 -0.01202 0.27022 17 5 C 1S 0.13580 -0.11308 0.08368 0.00398 0.09516 18 1PX -0.06741 -0.06001 -0.05002 -0.02728 -0.09701 19 1PY -0.23504 0.22218 -0.15735 -0.07473 -0.20853 20 1PZ 0.09152 -0.13982 0.14508 0.01201 0.27020 21 6 C 1S -0.12684 -0.03994 -0.02296 0.01590 -0.23740 22 1PX 0.22453 0.34674 -0.00505 -0.14128 0.20249 23 1PY -0.26048 0.27901 -0.20779 -0.13794 -0.19446 24 1PZ 0.07516 0.02333 0.07155 -0.00652 0.19743 25 7 C 1S 0.00274 -0.02860 0.02305 -0.03442 -0.07462 26 1PX 0.03348 -0.00567 0.02381 -0.06184 -0.03137 27 1PY -0.01557 0.02905 -0.01802 -0.00087 -0.04941 28 1PZ 0.00671 0.05570 0.06145 0.02442 0.03151 29 8 C 1S 0.00274 0.02860 -0.02305 -0.03442 0.07462 30 1PX 0.03348 0.00567 -0.02381 -0.06184 0.03137 31 1PY -0.01557 -0.02905 0.01801 -0.00087 0.04941 32 1PZ -0.00671 0.05570 0.06145 -0.02442 0.03152 33 9 H 1S -0.08759 0.03197 0.13129 -0.00001 0.08627 34 10 H 1S 0.04618 -0.03341 0.04974 0.06821 0.10755 35 11 H 1S 0.04618 0.03341 -0.04974 0.06821 -0.10756 36 12 H 1S -0.08759 -0.03197 -0.13129 -0.00001 -0.08627 37 13 H 1S 0.06025 0.10557 0.05583 -0.03347 0.04515 38 14 H 1S 0.06025 -0.10557 -0.05583 -0.03347 -0.04515 39 15 H 1S -0.02710 -0.07463 -0.15538 0.01452 0.04977 40 16 H 1S -0.02709 0.07463 0.15538 0.01452 -0.04977 41 17 S 1S 0.04026 0.00000 0.00000 0.00234 0.00000 42 1PX 0.37940 0.00000 0.00000 0.51889 0.00000 43 1PY -0.36767 0.00000 0.00001 0.52151 0.00000 44 1PZ -0.00003 -0.02145 -0.08703 0.00002 0.00042 45 1D 0 0.16411 0.00000 0.00000 0.00488 0.00000 46 1D+1 0.00000 0.02533 -0.01524 0.00000 0.01777 47 1D-1 -0.00001 0.02769 -0.00125 0.00002 -0.01958 48 1D+2 0.00759 0.00000 0.00000 -0.32712 0.00000 49 1D-2 -0.03466 0.00000 0.00000 -0.02575 0.00000 50 18 O 1S -0.07588 0.00000 0.00000 -0.15823 0.00000 51 1PX 0.09994 0.00000 0.00000 0.27892 0.00000 52 1PY 0.17874 0.00000 0.00000 -0.06285 0.00000 53 1PZ 0.00001 -0.00617 0.02996 -0.00001 -0.00805 54 19 O 1S -0.08022 0.00000 0.00000 0.15188 0.00000 55 1PX -0.16929 0.00000 0.00000 -0.09695 0.00000 56 1PY -0.11961 0.00000 0.00000 0.26464 0.00000 57 1PZ 0.00000 0.01665 0.02195 0.00002 -0.00822 41 42 43 44 45 V V V V V Eigenvalues -- 0.14035 0.17702 0.18806 0.19266 0.19609 1 1 C 1S 0.09086 -0.04585 -0.17692 0.26760 -0.25787 2 1PX 0.14075 -0.00848 0.16365 -0.32204 0.17127 3 1PY 0.07462 -0.01506 0.04229 -0.10138 0.05340 4 1PZ 0.05978 -0.04863 -0.11665 0.19288 -0.20813 5 2 C 1S 0.09086 0.04585 -0.17692 -0.26760 -0.25788 6 1PX 0.14075 0.00848 0.16365 0.32204 0.17128 7 1PY 0.07463 0.01507 0.04227 0.10135 0.05338 8 1PZ -0.05977 -0.04863 0.11665 0.19289 0.20813 9 3 C 1S -0.29030 -0.17536 -0.23315 -0.01711 0.14514 10 1PX 0.05675 -0.00410 -0.05769 -0.00186 -0.04129 11 1PY -0.08521 -0.08422 0.00963 -0.02318 -0.04776 12 1PZ -0.25316 0.03528 0.23423 -0.05411 -0.18185 13 4 C 1S 0.09840 0.46327 -0.07827 0.07168 0.06055 14 1PX -0.05343 -0.02671 -0.01367 0.00640 0.01360 15 1PY -0.18986 -0.05767 -0.10988 0.01365 0.04690 16 1PZ -0.07113 0.43766 0.04596 0.01046 -0.04147 17 5 C 1S 0.09840 -0.46327 -0.07828 -0.07169 0.06055 18 1PX -0.05343 0.02672 -0.01367 -0.00640 0.01360 19 1PY -0.18986 0.05762 -0.10987 -0.01365 0.04689 20 1PZ 0.07111 0.43766 -0.04597 0.01046 0.04147 21 6 C 1S -0.29030 0.17536 -0.23315 0.01711 0.14514 22 1PX 0.05676 0.00410 -0.05769 0.00186 -0.04128 23 1PY -0.08524 0.08421 0.00965 0.02319 -0.04778 24 1PZ 0.25315 0.03529 -0.23423 -0.05412 0.18185 25 7 C 1S -0.01060 0.03288 0.09977 -0.17307 0.14720 26 1PX 0.03475 0.01700 0.20742 -0.36632 0.19092 27 1PY -0.00559 0.00840 0.06522 -0.10755 0.05556 28 1PZ 0.02475 -0.04138 -0.15972 0.24598 -0.32024 29 8 C 1S -0.01060 -0.03288 0.09977 0.17306 0.14721 30 1PX 0.03475 -0.01700 0.20742 0.36632 0.19093 31 1PY -0.00559 -0.00840 0.06520 0.10752 0.05553 32 1PZ -0.02475 -0.04138 0.15973 0.24598 0.32024 33 9 H 1S -0.04837 0.18451 0.41441 -0.04023 -0.27101 34 10 H 1S 0.03655 -0.07759 0.17138 -0.06221 -0.10284 35 11 H 1S 0.03655 0.07759 0.17138 0.06221 -0.10284 36 12 H 1S -0.04837 -0.18452 0.41441 0.04023 -0.27102 37 13 H 1S 0.07450 -0.02933 0.06586 -0.14337 -0.05279 38 14 H 1S 0.07450 0.02933 0.06586 0.14337 -0.05279 39 15 H 1S -0.03702 0.02346 0.05357 -0.07339 0.19628 40 16 H 1S -0.03703 -0.02346 0.05357 0.07339 0.19628 41 17 S 1S 0.00125 0.00000 0.00149 0.00000 0.00779 42 1PX -0.41466 0.00000 0.03519 0.00000 0.02877 43 1PY 0.42642 0.00000 0.00005 0.00000 0.05657 44 1PZ 0.00003 -0.03863 0.00000 -0.01682 0.00000 45 1D 0 -0.13125 0.00000 -0.04178 0.00000 0.01385 46 1D+1 0.00000 -0.01519 0.00000 -0.00516 0.00000 47 1D-1 0.00001 0.02028 0.00000 0.01585 0.00000 48 1D+2 -0.02007 0.00000 -0.00448 0.00000 -0.01558 49 1D-2 0.09921 0.00000 -0.02929 0.00000 0.01708 50 18 O 1S 0.07066 0.00000 -0.01126 0.00000 -0.01011 51 1PX -0.06122 0.00000 0.02125 0.00000 0.01885 52 1PY -0.19214 0.00000 0.00834 0.00000 -0.00732 53 1PZ -0.00001 0.01314 0.00000 0.00452 0.00000 54 19 O 1S 0.08267 0.00000 -0.00138 0.00000 0.01454 55 1PX 0.18136 0.00000 -0.00988 0.00000 0.00332 56 1PY 0.09411 0.00000 -0.00579 0.00000 0.02159 57 1PZ 0.00000 0.01694 0.00000 0.00831 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20043 0.20524 0.20529 0.20685 0.21344 1 1 C 1S 0.02128 0.01417 -0.00201 -0.10434 0.06567 2 1PX -0.03832 0.01082 -0.03480 -0.05742 -0.10873 3 1PY -0.00851 -0.00777 -0.01161 -0.02206 -0.03299 4 1PZ -0.03781 0.01063 0.02648 -0.11735 -0.18842 5 2 C 1S -0.02127 0.01417 0.00202 -0.10434 -0.06567 6 1PX 0.03832 0.01081 0.03480 -0.05742 0.10873 7 1PY 0.00851 -0.00777 0.01160 -0.02207 0.03301 8 1PZ -0.03781 -0.01064 0.02648 0.11735 -0.18842 9 3 C 1S -0.24823 0.10309 -0.08133 0.11973 -0.11652 10 1PX -0.04502 0.04236 0.00230 -0.06046 0.02989 11 1PY 0.03023 0.07839 -0.02944 -0.00733 0.00523 12 1PZ 0.31324 -0.11739 -0.01223 -0.04782 0.07323 13 4 C 1S -0.09827 -0.28981 -0.19422 -0.04254 -0.03730 14 1PX 0.00983 -0.03371 -0.07332 0.00532 -0.01739 15 1PY 0.00121 -0.18024 -0.37378 -0.00540 -0.06822 16 1PZ -0.24643 0.26050 0.17789 0.04063 -0.02043 17 5 C 1S 0.09826 -0.28987 0.19413 -0.04254 0.03730 18 1PX -0.00983 -0.03374 0.07331 0.00532 0.01739 19 1PY -0.00119 -0.18033 0.37371 -0.00540 0.06822 20 1PZ -0.24643 -0.26057 0.17785 -0.04063 -0.02042 21 6 C 1S 0.24823 0.10307 0.08136 0.11972 0.11652 22 1PX 0.04503 0.04236 -0.00229 -0.06046 -0.02989 23 1PY -0.03026 0.07837 0.02947 -0.00733 -0.00524 24 1PZ 0.31324 0.11740 -0.01219 0.04782 0.07323 25 7 C 1S 0.00101 0.02337 0.00594 -0.03234 0.04107 26 1PX -0.08954 -0.06569 -0.07718 0.34053 0.19481 27 1PY -0.02833 -0.01679 -0.02328 0.10444 0.05879 28 1PZ -0.08611 -0.04456 -0.03976 0.26387 0.37204 29 8 C 1S -0.00101 0.02337 -0.00593 -0.03234 -0.04108 30 1PX 0.08954 -0.06571 0.07716 0.34052 -0.19480 31 1PY 0.02834 -0.01681 0.02328 0.10447 -0.05883 32 1PZ -0.08612 0.04457 -0.03974 -0.26387 0.37203 33 9 H 1S 0.46141 -0.17326 0.03821 -0.11456 0.12466 34 10 H 1S -0.07157 0.48233 0.50470 0.05736 0.06014 35 11 H 1S 0.07158 0.48249 -0.50455 0.05736 -0.06014 36 12 H 1S -0.46140 -0.17324 -0.03826 -0.11456 -0.12466 37 13 H 1S -0.12577 -0.08918 -0.09503 0.40991 0.27602 38 14 H 1S 0.12578 -0.08921 0.09501 0.40991 -0.27601 39 15 H 1S 0.10638 0.03581 0.04331 -0.25558 -0.37871 40 16 H 1S -0.10639 0.03582 -0.04331 -0.25558 0.37871 41 17 S 1S 0.00000 0.00680 0.00000 -0.00089 0.00000 42 1PX 0.00000 -0.04028 -0.00001 0.02343 0.00000 43 1PY 0.00000 -0.04583 -0.00001 -0.00450 0.00000 44 1PZ -0.05785 0.00000 -0.02844 0.00000 -0.02202 45 1D 0 0.00000 0.00240 0.00000 0.00842 0.00000 46 1D+1 -0.00145 0.00000 -0.01814 0.00000 -0.01097 47 1D-1 0.00580 0.00000 0.01361 0.00000 0.00430 48 1D+2 0.00000 0.01306 0.00000 -0.00307 0.00000 49 1D-2 0.00000 0.00642 0.00000 -0.00681 0.00000 50 18 O 1S 0.00000 0.01126 0.00000 -0.00399 0.00000 51 1PX 0.00000 -0.01680 0.00000 0.00238 0.00000 52 1PY 0.00000 0.00034 0.00000 0.00563 0.00000 53 1PZ 0.01783 0.00000 0.01173 0.00000 0.00920 54 19 O 1S 0.00000 -0.01313 0.00000 0.00095 0.00000 55 1PX 0.00000 0.00262 0.00000 -0.00644 0.00000 56 1PY 0.00000 -0.02241 0.00000 0.00485 0.00000 57 1PZ 0.01866 0.00000 0.01055 0.00000 0.00761 51 52 53 54 55 V V V V V Eigenvalues -- 0.21607 0.22473 0.30446 0.30926 0.31461 1 1 C 1S -0.07822 -0.01839 -0.00488 -0.00623 -0.00838 2 1PX 0.08949 0.15649 -0.01351 -0.00220 -0.00497 3 1PY 0.02775 0.05141 -0.00016 -0.00408 -0.00346 4 1PZ -0.09773 -0.09184 0.00281 -0.00585 -0.00431 5 2 C 1S -0.07822 0.01839 0.00488 0.00623 -0.00838 6 1PX 0.08950 -0.15649 0.01351 0.00220 -0.00496 7 1PY 0.02774 -0.05140 0.00016 0.00408 -0.00346 8 1PZ 0.09773 -0.09184 0.00281 -0.00585 0.00431 9 3 C 1S -0.00549 0.05183 -0.07242 0.00159 0.02360 10 1PX -0.01448 -0.02605 -0.05532 0.02353 0.00340 11 1PY -0.01120 0.00129 0.05216 0.02322 -0.00347 12 1PZ -0.01609 0.00912 -0.06500 0.00110 0.06089 13 4 C 1S 0.01411 0.00009 0.00642 -0.00604 -0.00915 14 1PX 0.00182 0.00783 0.00160 0.00369 0.00181 15 1PY 0.00159 0.03044 -0.01434 0.00336 0.00489 16 1PZ -0.01278 -0.00103 0.00397 0.00542 0.00533 17 5 C 1S 0.01411 -0.00009 -0.00642 0.00604 -0.00915 18 1PX 0.00182 -0.00783 -0.00160 -0.00369 0.00181 19 1PY 0.00159 -0.03044 0.01434 -0.00336 0.00489 20 1PZ 0.01278 -0.00103 0.00398 0.00542 -0.00532 21 6 C 1S -0.00549 -0.05183 0.07242 -0.00159 0.02360 22 1PX -0.01448 0.02605 0.05532 -0.02353 0.00340 23 1PY -0.01120 -0.00129 -0.05215 -0.02322 -0.00346 24 1PZ 0.01609 0.00911 -0.06501 0.00110 -0.06090 25 7 C 1S 0.43285 0.42050 -0.00366 0.00187 0.00155 26 1PX -0.06690 -0.13962 0.00113 0.00200 0.00345 27 1PY -0.02202 -0.04513 -0.00013 0.00204 0.00192 28 1PZ 0.14320 0.05530 0.00220 -0.00094 -0.00010 29 8 C 1S 0.43285 -0.42049 0.00366 -0.00187 0.00155 30 1PX -0.06691 0.13962 -0.00113 -0.00200 0.00345 31 1PY -0.02201 0.04512 0.00013 -0.00204 0.00192 32 1PZ -0.14320 0.05530 0.00220 -0.00094 0.00010 33 9 H 1S 0.00437 -0.03319 0.00759 -0.00076 0.01929 34 10 H 1S -0.01744 -0.01920 0.00278 0.00300 0.00469 35 11 H 1S -0.01744 0.01920 -0.00278 -0.00300 0.00469 36 12 H 1S 0.00437 0.03319 -0.00759 0.00076 0.01929 37 13 H 1S -0.28970 -0.39830 0.00269 0.00012 0.00106 38 14 H 1S -0.28970 0.39829 -0.00269 -0.00012 0.00106 39 15 H 1S -0.42096 -0.31284 0.00133 -0.00051 -0.00050 40 16 H 1S -0.42096 0.31284 -0.00133 0.00051 -0.00050 41 17 S 1S 0.00370 0.00000 0.00000 0.00000 0.01811 42 1PX 0.01266 0.00000 0.00000 0.00000 0.01445 43 1PY 0.01460 0.00000 0.00000 0.00000 -0.01424 44 1PZ 0.00000 0.01303 -0.02118 0.00042 0.00000 45 1D 0 -0.00386 0.00000 -0.00007 0.00005 0.34963 46 1D+1 0.00000 0.01278 0.72369 0.66153 0.00006 47 1D-1 0.00000 -0.01217 -0.65786 0.72710 -0.00004 48 1D+2 -0.00260 0.00000 -0.00003 0.00005 -0.06221 49 1D-2 0.00178 0.00000 -0.00005 -0.00003 0.91059 50 18 O 1S -0.00467 0.00000 0.00000 0.00000 -0.02123 51 1PX 0.00931 0.00000 0.00000 0.00000 0.08801 52 1PY -0.00024 0.00000 0.00000 0.00001 -0.09334 53 1PZ 0.00000 -0.00590 -0.07703 -0.12337 -0.00001 54 19 O 1S 0.00336 0.00000 0.00000 0.00000 -0.02159 55 1PX -0.00078 0.00000 0.00000 0.00000 0.09966 56 1PY 0.00371 0.00000 0.00000 -0.00001 -0.08204 57 1PZ 0.00000 -0.00542 -0.07397 0.12601 -0.00001 56 57 V V Eigenvalues -- 0.32904 0.34963 1 1 C 1S -0.00201 0.00484 2 1PX 0.00845 -0.00356 3 1PY -0.00414 -0.00003 4 1PZ -0.00262 0.00444 5 2 C 1S -0.00201 0.00484 6 1PX 0.00845 -0.00356 7 1PY -0.00414 -0.00003 8 1PZ 0.00262 -0.00444 9 3 C 1S -0.03743 -0.00027 10 1PX -0.03602 0.00813 11 1PY 0.03355 0.00911 12 1PZ -0.00886 -0.00010 13 4 C 1S -0.00216 -0.00431 14 1PX 0.00487 0.00070 15 1PY -0.00757 -0.00389 16 1PZ 0.00288 0.00437 17 5 C 1S -0.00216 -0.00431 18 1PX 0.00487 0.00070 19 1PY -0.00757 -0.00389 20 1PZ -0.00288 -0.00438 21 6 C 1S -0.03743 -0.00027 22 1PX -0.03602 0.00813 23 1PY 0.03355 0.00911 24 1PZ 0.00887 0.00010 25 7 C 1S 0.00295 -0.00301 26 1PX 0.00101 -0.00190 27 1PY 0.00175 -0.00113 28 1PZ -0.00235 0.00171 29 8 C 1S 0.00295 -0.00301 30 1PX 0.00101 -0.00190 31 1PY 0.00175 -0.00113 32 1PZ 0.00235 -0.00171 33 9 H 1S 0.01342 -0.00029 34 10 H 1S 0.00420 0.00412 35 11 H 1S 0.00420 0.00412 36 12 H 1S 0.01342 -0.00029 37 13 H 1S -0.00068 0.00046 38 14 H 1S -0.00068 0.00046 39 15 H 1S -0.00048 0.00054 40 16 H 1S -0.00048 0.00054 41 17 S 1S -0.09439 -0.00118 42 1PX -0.10319 0.16156 43 1PY 0.09443 0.17516 44 1PZ 0.00001 0.00001 45 1D 0 0.89295 0.00806 46 1D+1 0.00000 -0.00001 47 1D-1 -0.00008 -0.00005 48 1D+2 0.01198 0.90579 49 1D-2 -0.30203 0.05941 50 18 O 1S 0.07439 -0.09991 51 1PX -0.17728 0.19564 52 1PY -0.02808 0.10024 53 1PZ 0.00000 0.00000 54 19 O 1S 0.07314 0.10175 55 1PX 0.01404 0.08756 56 1PY 0.17574 0.20559 57 1PZ 0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09441 2 1PX -0.00595 0.92798 3 1PY -0.00968 -0.02338 0.96963 4 1PZ -0.02022 -0.02202 -0.00569 0.94514 5 2 C 1S 0.27273 -0.01729 -0.00197 -0.46831 1.09441 6 1PX -0.01728 0.10613 -0.03466 0.03686 -0.00595 7 1PY -0.00202 -0.03466 0.21638 0.00879 -0.00968 8 1PZ 0.46831 -0.03688 -0.00870 -0.66046 0.02022 9 3 C 1S -0.02447 -0.00659 0.00189 0.02132 0.23232 10 1PX 0.01844 -0.01330 -0.00030 -0.04671 -0.43488 11 1PY 0.01691 0.00867 -0.00394 -0.01551 -0.12734 12 1PZ -0.02896 0.00308 0.00710 0.02504 0.12822 13 4 C 1S -0.00922 -0.00323 -0.00750 0.00451 0.00081 14 1PX 0.05713 0.08571 0.02388 0.03321 -0.00592 15 1PY -0.00369 -0.01491 0.00769 -0.00925 -0.00022 16 1PZ -0.00180 -0.00389 0.00590 -0.00189 -0.00163 17 5 C 1S 0.00081 0.00405 0.00925 0.00005 -0.00922 18 1PX -0.00592 -0.00871 -0.04762 0.00443 0.05713 19 1PY -0.00022 0.00596 -0.01886 0.00266 -0.00369 20 1PZ 0.00163 0.00200 0.00018 0.00526 0.00180 21 6 C 1S 0.23232 0.37939 0.11151 0.14725 -0.02447 22 1PX -0.43489 -0.56080 -0.21853 -0.26437 0.01844 23 1PY -0.12732 -0.21040 0.08459 -0.06954 0.01691 24 1PZ -0.12822 -0.18300 -0.04277 0.01313 0.02896 25 7 C 1S 0.34048 -0.37859 -0.11162 0.29430 -0.01245 26 1PX 0.41399 -0.21533 -0.35048 0.33790 -0.00553 27 1PY 0.12105 -0.35041 0.85487 0.10022 0.00353 28 1PZ -0.32127 0.33852 0.10007 -0.11919 0.03361 29 8 C 1S -0.01245 0.00213 0.00034 0.01532 0.34048 30 1PX -0.00553 -0.00271 -0.00244 0.01304 0.41400 31 1PY 0.00353 0.00252 0.00665 0.00107 0.12101 32 1PZ -0.03361 -0.00883 -0.00262 0.03933 0.32127 33 9 H 1S 0.03807 0.00093 0.00153 -0.04896 0.00197 34 10 H 1S 0.00402 0.00343 0.00636 -0.00052 0.01824 35 11 H 1S 0.01824 0.02674 -0.00111 0.00733 0.00402 36 12 H 1S 0.00197 0.00168 -0.00084 0.01209 0.03807 37 13 H 1S -0.01137 -0.01163 -0.00569 -0.02581 -0.01701 38 14 H 1S -0.01701 0.00289 0.00091 0.02593 -0.01137 39 15 H 1S -0.00584 0.02227 0.00603 0.01461 0.05514 40 16 H 1S 0.05514 -0.00606 -0.00155 -0.07972 -0.00584 41 17 S 1S -0.02126 -0.01793 -0.00229 0.00514 -0.02126 42 1PX -0.02466 -0.04875 0.02189 0.00301 -0.02466 43 1PY -0.01201 -0.01113 0.00739 0.00236 -0.01200 44 1PZ 0.01214 0.01251 -0.01646 -0.00812 -0.01214 45 1D 0 -0.01499 -0.02273 -0.00121 -0.00040 -0.01499 46 1D+1 -0.00995 -0.01746 0.00589 0.00161 0.00995 47 1D-1 -0.00022 -0.00113 -0.00546 -0.00552 0.00022 48 1D+2 0.01583 0.02799 -0.00552 0.00085 0.01583 49 1D-2 0.00445 0.00019 -0.00203 -0.00252 0.00445 50 18 O 1S 0.01165 0.01729 -0.00376 0.00041 0.01165 51 1PX -0.03241 -0.03910 -0.00540 -0.00299 -0.03241 52 1PY -0.00249 -0.00564 0.00416 0.00320 -0.00249 53 1PZ 0.00283 0.00202 0.01285 0.00662 -0.00283 54 19 O 1S -0.00239 -0.00111 0.00094 -0.00053 -0.00239 55 1PX 0.01777 0.01702 0.01382 0.00368 0.01777 56 1PY 0.00088 0.00394 -0.00035 -0.00418 0.00088 57 1PZ -0.00733 -0.00803 0.00420 0.00270 0.00733 6 7 8 9 10 6 1PX 0.92798 7 1PY -0.02339 0.96963 8 1PZ 0.02202 0.00569 0.94514 9 3 C 1S 0.37939 0.11153 -0.14725 1.14998 10 1PX -0.56079 -0.21855 0.26436 0.07625 1.11777 11 1PY -0.21042 0.08458 0.06955 -0.07532 -0.06632 12 1PZ 0.18299 0.04279 0.01314 -0.00961 0.03906 13 4 C 1S 0.00405 0.00925 -0.00005 0.22639 0.07073 14 1PX -0.00871 -0.04762 -0.00444 -0.05782 0.16237 15 1PY 0.00596 -0.01886 -0.00266 -0.39653 -0.13041 16 1PZ -0.00200 -0.00018 0.00526 -0.16672 -0.04280 17 5 C 1S -0.00323 -0.00750 -0.00451 -0.01098 -0.00937 18 1PX 0.08570 0.02388 -0.03321 -0.01822 -0.05926 19 1PY -0.01491 0.00769 0.00925 0.01430 0.01926 20 1PZ 0.00389 -0.00590 -0.00189 0.01056 0.00503 21 6 C 1S -0.00659 0.00189 -0.02132 -0.05651 -0.03449 22 1PX -0.01330 -0.00030 0.04671 -0.03449 -0.09017 23 1PY 0.00867 -0.00394 0.01551 0.02214 0.04546 24 1PZ -0.00308 -0.00711 0.02504 0.05654 0.06727 25 7 C 1S 0.00213 0.00034 -0.01532 0.01658 -0.03361 26 1PX -0.00271 -0.00244 -0.01304 0.01796 -0.03001 27 1PY 0.00252 0.00665 -0.00107 -0.00082 -0.01830 28 1PZ 0.00883 0.00261 0.03933 -0.01764 0.03083 29 8 C 1S -0.37860 -0.11158 -0.29431 -0.01176 0.01881 30 1PX -0.21534 -0.35045 -0.33794 -0.03162 0.03705 31 1PY -0.35037 0.85489 -0.10010 0.00958 0.03040 32 1PZ -0.33856 -0.09996 -0.11920 0.01317 0.00492 33 9 H 1S 0.00168 -0.00084 -0.01209 0.54839 0.14887 34 10 H 1S 0.02674 -0.00111 -0.00733 -0.01262 -0.00230 35 11 H 1S 0.00343 0.00636 0.00052 0.04096 0.00860 36 12 H 1S 0.00093 0.00153 0.04896 0.02872 0.02469 37 13 H 1S 0.00289 0.00092 -0.02593 0.00346 -0.00630 38 14 H 1S -0.01163 -0.00569 0.02581 0.05109 -0.08259 39 15 H 1S -0.00606 -0.00156 0.07972 -0.00807 0.01404 40 16 H 1S 0.02227 0.00603 -0.01461 -0.01805 0.02921 41 17 S 1S -0.01793 -0.00229 -0.00514 0.17810 0.25602 42 1PX -0.04875 0.02189 -0.00301 -0.15757 -0.10560 43 1PY -0.01113 0.00739 -0.00235 0.14719 0.17191 44 1PZ -0.01251 0.01646 -0.00812 -0.24588 -0.28382 45 1D 0 -0.02273 -0.00121 0.00040 0.03065 0.06185 46 1D+1 0.01746 -0.00589 0.00161 0.06779 0.06105 47 1D-1 0.00114 0.00547 -0.00552 -0.06415 -0.08283 48 1D+2 0.02799 -0.00552 -0.00085 0.00408 -0.02372 49 1D-2 0.00019 -0.00203 0.00252 -0.05544 -0.06285 50 18 O 1S 0.01729 -0.00376 -0.00041 0.00623 -0.01063 51 1PX -0.03910 -0.00540 0.00299 0.07694 0.11986 52 1PY -0.00564 0.00417 -0.00320 -0.02095 -0.00285 53 1PZ -0.00202 -0.01285 0.00662 0.07503 0.07838 54 19 O 1S -0.00111 0.00094 0.00053 0.00610 0.00668 55 1PX 0.01702 0.01382 -0.00368 0.02669 0.00958 56 1PY 0.00394 -0.00035 0.00418 -0.07627 -0.10033 57 1PZ 0.00803 -0.00420 0.00270 0.07490 0.08369 11 12 13 14 15 11 1PY 1.10657 12 1PZ -0.04357 1.19023 13 4 C 1S 0.43056 0.14660 1.11500 14 1PX -0.15793 -0.00558 0.01970 1.01126 15 1PY -0.58543 -0.21853 0.07137 -0.01050 0.99918 16 1PZ -0.30919 -0.01944 -0.04274 -0.01450 -0.06162 17 5 C 1S 0.00203 -0.02152 0.31497 0.00049 0.01773 18 1PX 0.01711 -0.02365 0.00047 0.93433 -0.14692 19 1PY 0.00023 -0.00149 0.01778 -0.14692 0.15211 20 1PZ 0.03408 0.01659 -0.50769 -0.00364 -0.03317 21 6 C 1S 0.02214 -0.05654 -0.01098 -0.01823 0.01430 22 1PX 0.04546 -0.06727 -0.00937 -0.05926 0.01926 23 1PY -0.10046 0.05467 0.00202 0.01710 0.00024 24 1PZ -0.05469 0.05973 0.02152 0.02366 0.00149 25 7 C 1S -0.00761 0.00890 0.00199 -0.00995 -0.00024 26 1PX -0.00914 0.01100 0.00536 -0.02925 0.00078 27 1PY 0.00205 -0.00850 -0.00711 0.03246 0.00040 28 1PZ 0.00898 -0.00793 -0.00308 0.00594 0.00121 29 8 C 1S 0.00355 0.01292 0.00987 0.00601 -0.01686 30 1PX 0.02761 -0.01419 0.02409 0.00292 -0.03817 31 1PY -0.04828 0.01186 -0.04569 0.03868 0.06763 32 1PZ -0.00262 -0.00009 0.00727 0.00227 -0.01169 33 9 H 1S -0.10532 -0.78393 0.00057 -0.00665 -0.00405 34 10 H 1S -0.03329 -0.00171 0.59184 0.11282 0.60356 35 11 H 1S 0.07769 0.02291 -0.02042 0.00152 0.00676 36 12 H 1S -0.01954 0.02717 0.03762 -0.01625 -0.00020 37 13 H 1S -0.00174 0.00290 -0.00028 0.01728 -0.00250 38 14 H 1S -0.02449 0.01439 -0.00135 -0.00417 0.00391 39 15 H 1S 0.00501 -0.00719 -0.00107 -0.00634 0.00211 40 16 H 1S 0.00852 -0.00576 0.00120 -0.00100 -0.00188 41 17 S 1S -0.23621 0.24000 -0.01492 -0.05411 0.02659 42 1PX 0.17238 -0.18272 0.00613 0.03252 -0.01055 43 1PY -0.08308 0.17076 0.02776 0.01180 -0.04561 44 1PZ 0.26968 -0.20410 -0.01132 -0.06384 0.00948 45 1D 0 -0.05626 0.01098 -0.01405 -0.01740 0.02648 46 1D+1 -0.08300 0.07379 0.00094 0.01828 -0.00021 47 1D-1 0.05157 -0.06981 -0.00874 -0.01942 0.01737 48 1D+2 -0.03390 0.00540 -0.01575 -0.01652 0.02928 49 1D-2 0.05521 -0.07765 0.00042 0.01111 0.00312 50 18 O 1S -0.00805 0.00574 -0.00225 -0.00268 0.00110 51 1PX -0.09097 0.09483 0.00357 -0.01589 0.00359 52 1PY 0.00437 -0.01624 -0.01837 -0.00987 0.02317 53 1PZ -0.08033 0.06140 0.00621 0.02740 -0.00676 54 19 O 1S 0.01068 0.00553 0.01153 0.00991 -0.01795 55 1PX -0.01188 0.02307 -0.00023 0.00258 -0.00101 56 1PY 0.11150 -0.09446 0.02953 0.03707 -0.04652 57 1PZ -0.07496 0.06165 -0.00270 0.03687 0.00288 16 17 18 19 20 16 1PZ 1.00178 17 5 C 1S 0.50769 1.11500 18 1PX 0.00359 0.01971 1.01126 19 1PY 0.03326 0.07137 -0.01050 0.99917 20 1PZ -0.61072 0.04275 0.01450 0.06162 1.00179 21 6 C 1S -0.01056 0.22639 -0.05781 -0.39655 0.16668 22 1PX -0.00502 0.07073 0.16237 -0.13041 0.04278 23 1PY -0.03408 0.43058 -0.15793 -0.58548 0.30913 24 1PZ 0.01659 -0.14655 0.00556 0.21847 -0.01939 25 7 C 1S -0.00031 0.00987 0.00601 -0.01686 0.00445 26 1PX -0.00049 0.02409 0.00292 -0.03817 0.01440 27 1PY 0.00227 -0.04569 0.03868 0.06763 -0.03119 28 1PZ -0.00043 -0.00728 -0.00226 0.01170 -0.00405 29 8 C 1S -0.00445 0.00199 -0.00995 -0.00024 0.00031 30 1PX -0.01440 0.00536 -0.02925 0.00078 0.00049 31 1PY 0.03120 -0.00711 0.03246 0.00040 -0.00227 32 1PZ -0.00405 0.00308 -0.00594 -0.00121 -0.00043 33 9 H 1S -0.00692 0.03762 -0.01625 -0.00020 -0.04082 34 10 H 1S -0.48092 -0.02042 0.00152 0.00676 0.02074 35 11 H 1S -0.02074 0.59184 0.11283 0.60351 0.48098 36 12 H 1S 0.04082 0.00057 -0.00665 -0.00405 0.00692 37 13 H 1S -0.00016 -0.00135 -0.00417 0.00391 -0.00008 38 14 H 1S 0.00008 -0.00028 0.01728 -0.00250 0.00016 39 15 H 1S 0.00021 0.00120 -0.00100 -0.00188 -0.00004 40 16 H 1S 0.00004 -0.00107 -0.00634 0.00211 -0.00021 41 17 S 1S -0.01110 -0.01492 -0.05411 0.02659 0.01111 42 1PX 0.00458 0.00613 0.03252 -0.01055 -0.00458 43 1PY -0.00222 0.02776 0.01180 -0.04560 0.00222 44 1PZ -0.00602 0.01133 0.06384 -0.00948 -0.00602 45 1D 0 0.00038 -0.01405 -0.01740 0.02648 -0.00038 46 1D+1 0.00494 -0.00094 -0.01828 0.00021 0.00494 47 1D-1 0.00001 0.00874 0.01943 -0.01738 0.00001 48 1D+2 0.00136 -0.01575 -0.01652 0.02928 -0.00136 49 1D-2 0.00395 0.00042 0.01112 0.00312 -0.00395 50 18 O 1S 0.00108 -0.00225 -0.00268 0.00110 -0.00108 51 1PX -0.00876 0.00357 -0.01589 0.00359 0.00876 52 1PY 0.00502 -0.01837 -0.00987 0.02317 -0.00502 53 1PZ 0.00211 -0.00622 -0.02741 0.00676 0.00211 54 19 O 1S -0.00114 0.01153 0.00991 -0.01795 0.00114 55 1PX 0.00374 -0.00023 0.00258 -0.00101 -0.00374 56 1PY -0.00157 0.02953 0.03707 -0.04652 0.00157 57 1PZ 0.00685 0.00271 -0.03686 -0.00289 0.00685 21 22 23 24 25 21 6 C 1S 1.14998 22 1PX 0.07625 1.11777 23 1PY -0.07532 -0.06631 1.10656 24 1PZ 0.00960 -0.03906 0.04357 1.19024 25 7 C 1S -0.01176 0.01881 0.00355 -0.01292 1.11967 26 1PX -0.03162 0.03705 0.02761 0.01419 -0.05498 27 1PY 0.00958 0.03040 -0.04828 -0.01187 -0.01493 28 1PZ -0.01317 -0.00492 0.00262 -0.00009 0.04259 29 8 C 1S 0.01658 -0.03361 -0.00761 -0.00890 -0.01235 30 1PX 0.01796 -0.03001 -0.00914 -0.01100 0.01090 31 1PY -0.00082 -0.01830 0.00205 0.00850 0.00182 32 1PZ 0.01764 -0.03083 -0.00898 -0.00793 -0.00752 33 9 H 1S 0.02872 0.02469 -0.01954 -0.02717 -0.00353 34 10 H 1S 0.04096 0.00860 0.07770 -0.02291 0.00250 35 11 H 1S -0.01262 -0.00230 -0.03329 0.00171 -0.00103 36 12 H 1S 0.54839 0.14889 -0.10541 0.78392 -0.00718 37 13 H 1S 0.05109 -0.08259 -0.02449 -0.01439 0.55526 38 14 H 1S 0.00346 -0.00630 -0.00174 -0.00290 0.00067 39 15 H 1S -0.01805 0.02921 0.00852 0.00576 0.55643 40 16 H 1S -0.00807 0.01404 0.00501 0.00719 0.00450 41 17 S 1S 0.17810 0.25601 -0.23618 -0.24003 0.01729 42 1PX -0.15756 -0.10559 0.17235 0.18274 -0.00894 43 1PY 0.14716 0.17187 -0.08303 -0.17075 0.01025 44 1PZ 0.24590 0.28383 -0.26967 -0.20416 0.01061 45 1D 0 0.03066 0.06187 -0.05627 -0.01101 0.00330 46 1D+1 -0.06780 -0.06106 0.08300 0.07381 -0.00087 47 1D-1 0.06414 0.08282 -0.05155 -0.06981 0.00353 48 1D+2 0.00408 -0.02371 -0.03390 -0.00540 -0.00244 49 1D-2 -0.05543 -0.06284 0.05519 0.07765 -0.00384 50 18 O 1S 0.00623 -0.01063 -0.00805 -0.00574 -0.00064 51 1PX 0.07694 0.11986 -0.09096 -0.09485 0.00893 52 1PY -0.02094 -0.00284 0.00436 0.01624 -0.00092 53 1PZ -0.07504 -0.07838 0.08033 0.06142 -0.00491 54 19 O 1S 0.00610 0.00668 0.01068 -0.00553 0.00062 55 1PX 0.02669 0.00958 -0.01187 -0.02307 -0.00158 56 1PY -0.07626 -0.10032 0.11149 0.09446 -0.00544 57 1PZ -0.07491 -0.08370 0.07496 0.06167 -0.00312 26 27 28 29 30 26 1PX 1.07606 27 1PY 0.01148 1.03867 28 1PZ 0.05738 0.01666 1.11394 29 8 C 1S 0.01090 0.00182 0.00752 1.11967 30 1PX -0.02849 0.05838 -0.00644 -0.05498 1.07605 31 1PY 0.05838 -0.21242 -0.00080 -0.01492 0.01149 32 1PZ 0.00645 0.00077 0.00159 -0.04259 -0.05738 33 9 H 1S -0.00428 0.00400 0.00522 -0.00718 -0.00826 34 10 H 1S 0.00435 -0.00669 -0.00193 -0.00103 -0.00699 35 11 H 1S -0.00699 0.01485 0.00025 0.00250 0.00435 36 12 H 1S -0.00826 0.01134 0.00560 -0.00353 -0.00428 37 13 H 1S -0.71730 -0.21574 -0.29917 0.00067 -0.00181 38 14 H 1S -0.00181 0.00107 -0.00919 0.55526 -0.71729 39 15 H 1S 0.07537 0.02221 0.80307 0.00450 -0.00471 40 16 H 1S -0.00471 -0.00097 0.00013 0.55643 0.07535 41 17 S 1S 0.00631 0.05124 -0.01115 0.01729 0.00631 42 1PX 0.00065 -0.01851 0.00626 -0.00894 0.00065 43 1PY 0.00322 0.02699 -0.00580 0.01025 0.00322 44 1PZ -0.00316 0.04743 -0.00588 -0.01061 0.00316 45 1D 0 0.00136 0.01555 -0.00265 0.00330 0.00136 46 1D+1 0.00382 -0.00920 0.00018 0.00087 -0.00382 47 1D-1 0.00036 0.01062 -0.00154 -0.00353 -0.00036 48 1D+2 -0.00317 -0.00680 0.00126 -0.00244 -0.00317 49 1D-2 -0.00028 -0.01009 0.00214 -0.00384 -0.00028 50 18 O 1S -0.00101 -0.00420 0.00010 -0.00064 -0.00101 51 1PX 0.00117 0.03905 -0.00501 0.00893 0.00117 52 1PY 0.00089 -0.00333 0.00065 -0.00092 0.00089 53 1PZ 0.00051 -0.02018 0.00322 0.00491 -0.00051 54 19 O 1S -0.00037 0.00335 -0.00044 0.00062 -0.00037 55 1PX 0.00297 -0.02424 0.00153 -0.00158 0.00297 56 1PY -0.00370 -0.00988 0.00320 -0.00545 -0.00370 57 1PZ 0.00156 -0.01439 0.00157 0.00312 -0.00156 31 32 33 34 35 31 1PY 1.03867 32 1PZ -0.01667 1.11394 33 9 H 1S 0.01134 -0.00560 0.80244 34 10 H 1S 0.01485 -0.00025 -0.00730 0.83625 35 11 H 1S -0.00669 0.00193 -0.00643 -0.00156 0.83625 36 12 H 1S 0.00400 -0.00522 -0.00045 -0.00643 -0.00730 37 13 H 1S 0.00107 0.00919 -0.00237 0.00052 0.00414 38 14 H 1S -0.21577 0.29916 0.00619 0.00414 0.00052 39 15 H 1S -0.00097 -0.00013 0.00814 -0.00017 -0.00108 40 16 H 1S 0.02230 -0.80307 0.01237 -0.00108 -0.00017 41 17 S 1S 0.05124 0.01115 -0.00510 0.03155 0.03155 42 1PX -0.01851 -0.00626 0.01149 -0.01771 -0.01771 43 1PY 0.02700 0.00581 -0.00919 0.01286 0.01286 44 1PZ -0.04743 -0.00589 -0.02112 -0.02007 0.02007 45 1D 0 0.01555 0.00266 0.01917 0.00692 0.00692 46 1D+1 0.00920 0.00019 -0.00629 0.00546 -0.00546 47 1D-1 -0.01062 -0.00154 0.00521 -0.00009 0.00009 48 1D+2 -0.00680 -0.00126 -0.00159 0.00534 0.00534 49 1D-2 -0.01009 -0.00214 0.01297 -0.00489 -0.00489 50 18 O 1S -0.00420 -0.00010 0.00020 0.00108 0.00108 51 1PX 0.03905 0.00502 -0.00869 0.00942 0.00942 52 1PY -0.00333 -0.00065 0.00358 0.00527 0.00527 53 1PZ 0.02018 0.00322 0.01043 0.00550 -0.00550 54 19 O 1S 0.00335 0.00044 0.00071 -0.00150 -0.00150 55 1PX -0.02424 -0.00153 -0.00429 0.00214 0.00214 56 1PY -0.00988 -0.00320 0.00944 -0.01565 -0.01564 57 1PZ 0.01439 0.00157 0.01033 0.00952 -0.00952 36 37 38 39 40 36 12 H 1S 0.80244 37 13 H 1S 0.00619 0.83453 38 14 H 1S -0.00237 0.02686 0.83453 39 15 H 1S 0.01237 0.00683 -0.00256 0.83571 40 16 H 1S 0.00814 -0.00256 0.00683 0.00802 0.83571 41 17 S 1S -0.00510 -0.00766 -0.00766 0.00117 0.00117 42 1PX 0.01149 -0.00299 -0.00299 0.00019 0.00019 43 1PY -0.00919 -0.00408 -0.00408 0.00090 0.00090 44 1PZ 0.02111 -0.00289 0.00289 0.00304 -0.00304 45 1D 0 0.01917 -0.00397 -0.00397 0.00067 0.00067 46 1D+1 0.00629 -0.00117 0.00117 -0.00052 0.00052 47 1D-1 -0.00522 -0.00155 0.00155 0.00119 -0.00119 48 1D+2 -0.00159 0.00402 0.00402 -0.00092 -0.00092 49 1D-2 0.01297 0.00108 0.00108 0.00008 0.00008 50 18 O 1S 0.00020 0.00245 0.00245 -0.00047 -0.00047 51 1PX -0.00869 -0.00891 -0.00891 0.00200 0.00200 52 1PY 0.00358 -0.00034 -0.00034 -0.00044 -0.00044 53 1PZ -0.01043 0.00234 -0.00234 -0.00145 0.00145 54 19 O 1S 0.00071 -0.00016 -0.00016 0.00016 0.00016 55 1PX -0.00429 0.00315 0.00315 -0.00109 -0.00109 56 1PY 0.00945 0.00253 0.00253 -0.00013 -0.00013 57 1PZ -0.01033 0.00045 -0.00045 -0.00072 0.00072 41 42 43 44 45 41 17 S 1S 1.27541 42 1PX -0.03020 0.67143 43 1PY 0.02694 -0.01902 0.66637 44 1PZ 0.00000 0.00000 0.00000 0.69525 45 1D 0 -0.01921 -0.06241 0.05825 0.00001 0.03073 46 1D+1 0.00000 0.00000 0.00000 -0.02963 0.00000 47 1D-1 0.00000 0.00000 -0.00001 0.02757 0.00000 48 1D+2 0.00088 0.08206 0.09267 0.00001 0.00324 49 1D-2 -0.00350 0.03020 -0.01680 0.00000 -0.04393 50 18 O 1S 0.10654 0.35203 0.09501 0.00000 -0.05160 51 1PX -0.45344 -0.55444 -0.25317 0.00000 0.10595 52 1PY -0.15826 -0.25039 0.33708 0.00000 -0.02644 53 1PZ 0.00000 0.00000 0.00000 0.43341 0.00000 54 19 O 1S 0.10625 -0.07077 -0.35892 -0.00002 -0.05202 55 1PX 0.13115 0.36766 -0.18711 -0.00001 0.03517 56 1PY 0.46087 -0.18877 -0.58420 -0.00005 -0.10494 57 1PZ 0.00002 -0.00001 -0.00005 0.43627 -0.00003 46 47 48 49 50 46 1D+1 0.06899 47 1D-1 -0.00523 0.06919 48 1D+2 0.00000 0.00000 0.10008 49 1D-2 0.00000 0.00000 -0.00110 0.11599 50 18 O 1S 0.00000 0.00000 0.06113 0.05625 1.87803 51 1PX 0.00000 0.00000 -0.13278 -0.20537 0.24603 52 1PY 0.00000 0.00001 -0.25364 0.20560 0.06855 53 1PZ 0.29569 0.05989 -0.00001 0.00000 0.00000 54 19 O 1S 0.00000 0.00001 -0.06848 0.04772 0.02953 55 1PX -0.00001 0.00001 -0.21262 -0.25215 -0.08304 56 1PY 0.00001 0.00003 -0.17489 0.16949 0.02669 57 1PZ -0.04021 -0.30042 -0.00002 0.00001 0.00000 51 52 53 54 55 51 1PX 1.39621 52 1PY -0.13303 1.78367 53 1PZ 0.00000 0.00000 1.81094 54 19 O 1S -0.03263 0.08051 0.00000 1.87739 55 1PX 0.14426 0.14090 0.00000 -0.05196 1.79686 56 1PY 0.09985 0.15740 0.00001 -0.25033 -0.10701 57 1PZ 0.00000 0.00001 -0.12732 -0.00001 -0.00001 56 57 56 1PY 1.38265 57 1PZ -0.00002 1.80843 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09441 2 1PX 0.00000 0.92798 3 1PY 0.00000 0.00000 0.96963 4 1PZ 0.00000 0.00000 0.00000 0.94514 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09441 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92798 7 1PY 0.00000 0.96963 8 1PZ 0.00000 0.00000 0.94514 9 3 C 1S 0.00000 0.00000 0.00000 1.14998 10 1PX 0.00000 0.00000 0.00000 0.00000 1.11777 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.10657 12 1PZ 0.00000 1.19023 13 4 C 1S 0.00000 0.00000 1.11500 14 1PX 0.00000 0.00000 0.00000 1.01126 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99918 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00178 17 5 C 1S 0.00000 1.11500 18 1PX 0.00000 0.00000 1.01126 19 1PY 0.00000 0.00000 0.00000 0.99917 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00179 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.14998 22 1PX 0.00000 1.11777 23 1PY 0.00000 0.00000 1.10656 24 1PZ 0.00000 0.00000 0.00000 1.19024 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.11967 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07606 27 1PY 0.00000 1.03867 28 1PZ 0.00000 0.00000 1.11394 29 8 C 1S 0.00000 0.00000 0.00000 1.11967 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07605 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.03867 32 1PZ 0.00000 1.11394 33 9 H 1S 0.00000 0.00000 0.80244 34 10 H 1S 0.00000 0.00000 0.00000 0.83625 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83625 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.80244 37 13 H 1S 0.00000 0.83453 38 14 H 1S 0.00000 0.00000 0.83453 39 15 H 1S 0.00000 0.00000 0.00000 0.83571 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83571 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.27541 42 1PX 0.00000 0.67143 43 1PY 0.00000 0.00000 0.66637 44 1PZ 0.00000 0.00000 0.00000 0.69525 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.03073 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.06899 47 1D-1 0.00000 0.06919 48 1D+2 0.00000 0.00000 0.10008 49 1D-2 0.00000 0.00000 0.00000 0.11599 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87803 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.39621 52 1PY 0.00000 1.78367 53 1PZ 0.00000 0.00000 1.81094 54 19 O 1S 0.00000 0.00000 0.00000 1.87739 55 1PX 0.00000 0.00000 0.00000 0.00000 1.79686 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.38265 57 1PZ 0.00000 1.80843 Gross orbital populations: 1 1 1 C 1S 1.09441 2 1PX 0.92798 3 1PY 0.96963 4 1PZ 0.94514 5 2 C 1S 1.09441 6 1PX 0.92798 7 1PY 0.96963 8 1PZ 0.94514 9 3 C 1S 1.14998 10 1PX 1.11777 11 1PY 1.10657 12 1PZ 1.19023 13 4 C 1S 1.11500 14 1PX 1.01126 15 1PY 0.99918 16 1PZ 1.00178 17 5 C 1S 1.11500 18 1PX 1.01126 19 1PY 0.99917 20 1PZ 1.00179 21 6 C 1S 1.14998 22 1PX 1.11777 23 1PY 1.10656 24 1PZ 1.19024 25 7 C 1S 1.11967 26 1PX 1.07606 27 1PY 1.03867 28 1PZ 1.11394 29 8 C 1S 1.11967 30 1PX 1.07605 31 1PY 1.03867 32 1PZ 1.11394 33 9 H 1S 0.80244 34 10 H 1S 0.83625 35 11 H 1S 0.83625 36 12 H 1S 0.80244 37 13 H 1S 0.83453 38 14 H 1S 0.83453 39 15 H 1S 0.83571 40 16 H 1S 0.83571 41 17 S 1S 1.27541 42 1PX 0.67143 43 1PY 0.66637 44 1PZ 0.69525 45 1D 0 0.03073 46 1D+1 0.06899 47 1D-1 0.06919 48 1D+2 0.10008 49 1D-2 0.11599 50 18 O 1S 1.87803 51 1PX 1.39621 52 1PY 1.78367 53 1PZ 1.81094 54 19 O 1S 1.87739 55 1PX 1.79686 56 1PY 1.38265 57 1PZ 1.80843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.564554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.564555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.348335 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.348335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.802437 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802436 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834528 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835708 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.693441 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.868854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.865328 Mulliken charges: 1 1 C 0.062841 2 C 0.062841 3 C -0.564554 4 C -0.127215 5 C -0.127215 6 C -0.564555 7 C -0.348335 8 C -0.348335 9 H 0.197563 10 H 0.163747 11 H 0.163747 12 H 0.197564 13 H 0.165472 14 H 0.165472 15 H 0.164292 16 H 0.164292 17 S 2.306559 18 O -0.868854 19 O -0.865328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062841 2 C 0.062841 3 C -0.366991 4 C 0.036532 5 C 0.036532 6 C -0.366991 7 C -0.018571 8 C -0.018571 17 S 2.306559 18 O -0.868854 19 O -0.865328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2101 Y= 2.2894 Z= 0.0002 Tot= 3.9428 N-N= 3.520782262274D+02 E-N=-6.317020768173D+02 KE=-3.463763420247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207034 -1.069098 2 O -1.116184 -0.999027 3 O -1.068530 -0.890779 4 O -1.014399 -0.981652 5 O -0.990878 -0.996151 6 O -0.892523 -0.869126 7 O -0.889410 -0.900189 8 O -0.785575 -0.768984 9 O -0.728487 -0.674402 10 O -0.722241 -0.726465 11 O -0.651862 -0.632889 12 O -0.645699 -0.608384 13 O -0.607846 -0.572967 14 O -0.576404 -0.505922 15 O -0.560613 -0.489389 16 O -0.553308 -0.482542 17 O -0.532007 -0.408688 18 O -0.528330 -0.494770 19 O -0.517266 -0.508823 20 O -0.511081 -0.459816 21 O -0.473537 -0.449512 22 O -0.463339 -0.427758 23 O -0.450318 -0.389129 24 O -0.435916 -0.273443 25 O -0.430588 -0.308208 26 O -0.421470 -0.339371 27 O -0.412545 -0.348484 28 O -0.383129 -0.378146 29 O -0.360951 -0.364703 30 V -0.011326 -0.275763 31 V 0.009813 -0.280385 32 V 0.010975 -0.221893 33 V 0.050868 -0.257205 34 V 0.088343 -0.134105 35 V 0.091034 -0.210103 36 V 0.105621 -0.170186 37 V 0.115556 -0.211772 38 V 0.121777 -0.231212 39 V 0.133380 -0.082548 40 V 0.138258 -0.232092 41 V 0.140348 -0.149181 42 V 0.177019 -0.221963 43 V 0.188063 -0.244546 44 V 0.192661 -0.174401 45 V 0.196093 -0.209509 46 V 0.200430 -0.247177 47 V 0.205245 -0.253177 48 V 0.205287 -0.242457 49 V 0.206854 -0.234137 50 V 0.213439 -0.224245 51 V 0.216067 -0.265083 52 V 0.224732 -0.252697 53 V 0.304465 -0.126252 54 V 0.309264 -0.123163 55 V 0.314614 -0.118749 56 V 0.329041 -0.082287 57 V 0.349634 -0.042469 Total kinetic energy from orbitals=-3.463763420247D+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 0.000118318 -0.000027663 -0.000076036 2 6 0.000118296 -0.000027465 0.000076355 3 6 0.000010421 -0.000011359 0.000000096 4 6 0.000001846 -0.000002332 0.000000012 5 6 0.000002060 -0.000002402 -0.000000145 6 6 0.000010071 -0.000011306 -0.000000620 7 6 -0.000087691 0.000028708 0.000077622 8 6 -0.000087498 0.000028575 -0.000077432 9 1 0.000000734 -0.000000760 -0.000000117 10 1 -0.000000067 -0.000000334 0.000000084 11 1 -0.000000089 -0.000000363 0.000000006 12 1 0.000000701 -0.000000675 0.000000252 13 1 -0.000031763 0.000008247 0.000000338 14 1 -0.000031937 0.000008296 -0.000000269 15 1 -0.000005832 0.000002033 0.000012726 16 1 -0.000005834 0.000002012 -0.000012981 17 16 -0.000040562 -0.000046978 0.000000176 18 8 0.000066253 -0.000012578 -0.000000039 19 8 -0.000037427 0.000066345 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118318 RMS 0.000039157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159085 RMS 0.000023933 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 --- 0.00820 0.01187 0.01212 0.01446 0.01738 Eigenvalues --- 0.02197 0.02628 0.03009 0.03009 0.03009 Eigenvalues --- 0.03009 0.03546 0.04680 0.04823 0.05062 Eigenvalues --- 0.06014 0.07631 0.08712 0.09666 0.11681 Eigenvalues --- 0.13292 0.13309 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18850 0.20258 Eigenvalues --- 0.22068 0.25000 0.25000 0.27988 0.28499 Eigenvalues --- 0.28910 0.30553 0.31132 0.34243 0.34243 Eigenvalues --- 0.35805 0.35806 0.35881 0.35881 0.36423 Eigenvalues --- 0.36423 0.49294 0.59408 0.59408 1.00209 Eigenvalues --- 1.00938 RFO step: Lambda=-1.52552231D-07 EMin= 8.20316038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026091 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83339 -0.00001 0.00000 -0.00007 -0.00007 2.83333 R2 2.87407 -0.00001 0.00000 -0.00004 -0.00004 2.87404 R3 2.51412 -0.00016 0.00000 -0.00027 -0.00027 2.51385 R4 2.87408 -0.00001 0.00000 -0.00004 -0.00004 2.87404 R5 2.51412 -0.00016 0.00000 -0.00027 -0.00027 2.51385 R6 2.85521 0.00000 0.00000 0.00000 0.00000 2.85522 R7 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R8 3.47054 0.00000 0.00000 0.00000 0.00000 3.47054 R9 2.55311 -0.00001 0.00000 0.00002 0.00002 2.55312 R10 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 R11 2.85521 -0.00001 0.00000 0.00000 0.00000 2.85522 R12 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 R13 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R14 3.47054 0.00000 0.00000 0.00000 0.00000 3.47054 R15 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R16 2.04268 -0.00001 0.00000 -0.00003 -0.00003 2.04264 R17 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R18 2.04268 -0.00001 0.00000 -0.00004 -0.00004 2.04264 R19 2.72255 -0.00007 0.00000 -0.00007 -0.00007 2.72249 R20 2.71965 -0.00007 0.00000 -0.00007 -0.00007 2.71958 A1 1.88479 0.00000 0.00000 0.00002 0.00002 1.88480 A2 2.21490 0.00000 0.00000 0.00000 0.00000 2.21491 A3 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A4 1.88479 0.00000 0.00000 0.00001 0.00001 1.88480 A5 2.21490 0.00000 0.00000 0.00000 0.00000 2.21491 A6 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A7 1.85853 -0.00001 0.00000 -0.00009 -0.00009 1.85844 A8 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A9 1.72291 0.00001 0.00000 0.00016 0.00016 1.72308 A10 2.02657 0.00000 0.00000 0.00001 0.00001 2.02658 A11 1.71710 0.00000 0.00000 -0.00010 -0.00010 1.71700 A12 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 A13 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A14 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A15 2.23531 0.00000 0.00000 0.00000 0.00000 2.23532 A16 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A17 2.23532 0.00000 0.00000 0.00000 0.00000 2.23532 A18 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A19 1.85853 -0.00001 0.00000 -0.00009 -0.00009 1.85844 A20 2.01847 0.00000 0.00000 0.00001 0.00001 2.01847 A21 1.72291 0.00001 0.00000 0.00016 0.00016 1.72308 A22 2.02657 0.00000 0.00000 0.00001 0.00001 2.02658 A23 1.71710 0.00000 0.00000 -0.00010 -0.00010 1.71700 A24 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 A25 2.15355 -0.00001 0.00000 -0.00007 -0.00007 2.15348 A26 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A27 1.97558 0.00001 0.00000 0.00008 0.00008 1.97566 A28 2.15355 -0.00001 0.00000 -0.00007 -0.00007 2.15348 A29 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A30 1.97558 0.00001 0.00000 0.00008 0.00008 1.97566 A31 1.45226 0.00000 0.00000 0.00000 0.00000 1.45226 A32 1.96296 0.00000 0.00000 -0.00005 -0.00005 1.96291 A33 1.96911 0.00000 0.00000 0.00009 0.00009 1.96920 A34 1.96296 0.00000 0.00000 -0.00005 -0.00005 1.96291 A35 1.96911 0.00000 0.00000 0.00009 0.00009 1.96920 A36 2.05978 -0.00001 0.00000 -0.00006 -0.00006 2.05972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14085 0.00000 0.00000 0.00032 0.00032 -3.14053 D3 3.14086 0.00000 0.00000 -0.00032 -0.00032 3.14054 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.05777 0.00000 0.00000 0.00004 0.00004 1.05782 D6 -2.94530 0.00000 0.00000 -0.00002 -0.00002 -2.94532 D7 -0.71354 0.00000 0.00000 0.00012 0.00012 -0.71342 D8 -2.08310 0.00001 0.00000 0.00036 0.00036 -2.08274 D9 0.19701 0.00000 0.00000 0.00030 0.00030 0.19731 D10 2.42877 0.00001 0.00000 0.00043 0.00043 2.42920 D11 0.00495 0.00000 0.00000 0.00017 0.00017 0.00512 D12 3.14089 0.00000 0.00000 0.00021 0.00021 3.14109 D13 -3.13750 0.00000 0.00000 -0.00021 -0.00021 -3.13771 D14 -0.00156 0.00000 0.00000 -0.00017 -0.00017 -0.00173 D15 -1.05778 0.00000 0.00000 -0.00004 -0.00004 -1.05782 D16 2.94530 0.00000 0.00000 0.00002 0.00002 2.94531 D17 0.71354 0.00000 0.00000 -0.00012 -0.00012 0.71342 D18 2.08310 -0.00001 0.00000 -0.00036 -0.00036 2.08274 D19 -0.19702 0.00000 0.00000 -0.00030 -0.00030 -0.19731 D20 -2.42878 -0.00001 0.00000 -0.00043 -0.00043 -2.42921 D21 -0.00495 0.00000 0.00000 -0.00016 -0.00016 -0.00512 D22 -3.14089 0.00000 0.00000 -0.00020 -0.00020 -3.14110 D23 3.13750 0.00000 0.00000 0.00021 0.00021 3.13771 D24 0.00156 0.00000 0.00000 0.00017 0.00017 0.00173 D25 1.09344 0.00000 0.00000 0.00004 0.00004 1.09348 D26 -2.05862 0.00000 0.00000 0.00004 0.00004 -2.05857 D27 -2.91423 0.00000 0.00000 -0.00003 -0.00003 -2.91426 D28 0.21690 0.00000 0.00000 -0.00002 -0.00002 0.21687 D29 -0.68213 0.00000 0.00000 -0.00009 -0.00009 -0.68221 D30 2.44900 0.00000 0.00000 -0.00008 -0.00008 2.44892 D31 -0.98363 0.00001 0.00000 0.00021 0.00021 -0.98342 D32 -2.93048 0.00001 0.00000 0.00027 0.00027 -2.93021 D33 0.97012 0.00001 0.00000 0.00032 0.00032 0.97043 D34 0.90528 0.00000 0.00000 0.00014 0.00014 0.90542 D35 -1.04156 0.00000 0.00000 0.00019 0.00019 -1.04137 D36 2.85903 0.00001 0.00000 0.00024 0.00024 2.85927 D37 3.10532 0.00000 0.00000 0.00007 0.00007 3.10539 D38 1.15848 0.00000 0.00000 0.00013 0.00013 1.15861 D39 -1.22411 0.00000 0.00000 0.00017 0.00017 -1.22394 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13018 0.00000 0.00000 0.00000 0.00000 3.13018 D42 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.09344 0.00000 0.00000 -0.00004 -0.00004 -1.09348 D45 2.91423 0.00000 0.00000 0.00003 0.00003 2.91426 D46 0.68213 0.00000 0.00000 0.00009 0.00009 0.68221 D47 2.05861 0.00000 0.00000 -0.00004 -0.00004 2.05857 D48 -0.21690 0.00000 0.00000 0.00003 0.00003 -0.21687 D49 -2.44900 0.00000 0.00000 0.00008 0.00008 -2.44892 D50 0.98363 -0.00001 0.00000 -0.00021 -0.00021 0.98342 D51 2.93048 -0.00001 0.00000 -0.00027 -0.00027 2.93021 D52 -0.97011 -0.00001 0.00000 -0.00032 -0.00032 -0.97043 D53 -0.90528 0.00000 0.00000 -0.00014 -0.00014 -0.90542 D54 1.04156 0.00000 0.00000 -0.00019 -0.00019 1.04137 D55 -2.85903 -0.00001 0.00000 -0.00024 -0.00024 -2.85927 D56 -3.10532 0.00000 0.00000 -0.00007 -0.00007 -3.10539 D57 -1.15848 0.00000 0.00000 -0.00013 -0.00013 -1.15860 D58 1.22411 0.00000 0.00000 -0.00017 -0.00017 1.22394 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-7.627748D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5209 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3304 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.5209 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3304 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R7 R(3,9) 1.095 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8365 -DE/DX = 0.0 ! ! R9 R(4,5) 1.351 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5109 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0765 -DE/DX = 0.0 ! ! R13 R(6,12) 1.095 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8365 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0809 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0809 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4407 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4392 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 107.9903 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.9045 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.1052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9903 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.9045 -DE/DX = 0.0 ! ! A6 A(3,2,8) 125.1051 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4857 -DE/DX = 0.0 ! ! A8 A(2,3,9) 115.6497 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.7157 -DE/DX = 0.0 ! ! A10 A(4,3,9) 116.1141 -DE/DX = 0.0 ! ! A11 A(4,3,17) 98.3825 -DE/DX = 0.0 ! ! A12 A(9,3,17) 118.7768 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0989 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.8238 -DE/DX = 0.0 ! ! A15 A(5,4,10) 128.0741 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.0989 -DE/DX = 0.0 ! ! A17 A(4,5,11) 128.0741 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.8238 -DE/DX = 0.0 ! ! A19 A(1,6,5) 106.4858 -DE/DX = 0.0 ! ! A20 A(1,6,12) 115.6496 -DE/DX = 0.0 ! ! A21 A(1,6,17) 98.7157 -DE/DX = 0.0 ! ! A22 A(5,6,12) 116.1141 -DE/DX = 0.0 ! ! A23 A(5,6,17) 98.3825 -DE/DX = 0.0 ! ! A24 A(12,6,17) 118.7768 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.3894 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.4175 -DE/DX = 0.0 ! ! A27 A(13,7,15) 113.1924 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.3894 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.4175 -DE/DX = 0.0 ! ! A30 A(14,8,16) 113.1924 -DE/DX = 0.0 ! ! A31 A(3,17,6) 83.2083 -DE/DX = 0.0 ! ! A32 A(3,17,18) 112.4691 -DE/DX = 0.0 ! ! A33 A(3,17,19) 112.8215 -DE/DX = 0.0 ! ! A34 A(6,17,18) 112.4692 -DE/DX = 0.0 ! ! A35 A(6,17,19) 112.8215 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.0164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9577 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.958 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 60.606 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -168.7531 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -40.8829 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -119.3529 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 11.2881 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 139.1583 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.2836 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) 179.9597 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -179.7653 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -0.0892 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -60.6061 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 168.753 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 40.8827 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 119.3526 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -11.2883 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -139.1586 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) -0.2837 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.9598 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) 179.7654 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 0.0894 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 62.6496 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -117.95 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -166.9732 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 12.4273 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -39.0829 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) 140.3175 -DE/DX = 0.0 ! ! D31 D(2,3,17,6) -56.358 -DE/DX = 0.0 ! ! D32 D(2,3,17,18) -167.9042 -DE/DX = 0.0 ! ! D33 D(2,3,17,19) 55.5836 -DE/DX = 0.0 ! ! D34 D(4,3,17,6) 51.8689 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -59.6772 -DE/DX = 0.0 ! ! D36 D(4,3,17,19) 163.8105 -DE/DX = 0.0 ! ! D37 D(9,3,17,6) 177.9219 -DE/DX = 0.0 ! ! D38 D(9,3,17,18) 66.3758 -DE/DX = 0.0 ! ! D39 D(9,3,17,19) -70.1365 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 179.346 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -179.346 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -62.6496 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 166.9732 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 39.083 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 117.9499 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -12.4273 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -140.3175 -DE/DX = 0.0 ! ! D50 D(1,6,17,3) 56.3581 -DE/DX = 0.0 ! ! D51 D(1,6,17,18) 167.9042 -DE/DX = 0.0 ! ! D52 D(1,6,17,19) -55.5835 -DE/DX = 0.0 ! ! D53 D(5,6,17,3) -51.8689 -DE/DX = 0.0 ! ! D54 D(5,6,17,18) 59.6772 -DE/DX = 0.0 ! ! D55 D(5,6,17,19) -163.8105 -DE/DX = 0.0 ! ! D56 D(12,6,17,3) -177.9219 -DE/DX = 0.0 ! ! D57 D(12,6,17,18) -66.3758 -DE/DX = 0.0 ! ! D58 D(12,6,17,19) 70.1365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298567 0.080823 -0.749698 2 6 0 1.298579 0.080904 0.749668 3 6 0 -0.110649 0.407326 1.219400 4 6 0 -0.437073 1.778606 0.675432 5 6 0 -0.437084 1.778534 -0.675614 6 6 0 -0.110668 0.407196 -1.219441 7 6 0 2.335149 -0.158507 -1.548585 8 6 0 2.335175 -0.158335 1.548564 9 1 0 -0.301963 0.254081 2.286593 10 1 0 -0.642698 2.600733 1.339232 11 1 0 -0.642719 2.600590 -1.339499 12 1 0 -0.301999 0.253837 -2.286615 13 1 0 3.326275 -0.391866 -1.183890 14 1 0 3.326296 -0.391731 1.183878 15 1 0 2.270936 -0.144396 -2.627522 16 1 0 2.270980 -0.144106 2.627501 17 16 0 -1.049581 -0.594879 0.000040 18 8 0 -2.456704 -0.285593 0.000035 19 8 0 -0.662075 -1.980908 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499366 0.000000 3 C 2.443326 1.520895 0.000000 4 C 2.815299 2.429031 1.510915 0.000000 5 C 2.429032 2.815298 2.361747 1.351046 0.000000 6 C 1.520895 2.443324 2.438841 2.361747 1.510915 7 C 1.330414 2.532541 3.736822 4.047700 3.492776 8 C 2.532540 1.330414 2.531872 3.492772 4.047697 9 H 3.436681 2.225728 1.094982 2.222222 3.334199 10 H 3.805533 3.235070 2.260192 1.076478 2.185839 11 H 3.235071 3.805532 3.411960 2.185840 1.076478 12 H 2.225727 3.436680 3.514586 3.334200 2.222223 13 H 2.126866 2.841427 4.269304 4.725549 4.373997 14 H 2.841427 2.126866 3.528788 4.373994 4.725546 15 H 2.126605 3.521598 4.557977 4.684096 3.852399 16 H 3.521598 2.126605 2.821167 3.852395 4.684093 17 S 2.555872 2.555872 1.836531 2.542588 2.542587 18 O 3.846872 3.846871 2.733306 2.965803 2.965803 19 O 2.942289 2.942290 2.737590 3.826308 3.826308 6 7 8 9 10 6 C 0.000000 7 C 2.531872 0.000000 8 C 3.736820 3.097149 0.000000 9 H 3.514586 4.672599 2.769345 0.000000 10 H 3.411960 4.982014 4.064973 2.553501 0.000000 11 H 2.260192 4.064976 4.982010 4.332524 2.678731 12 H 1.094983 2.769344 4.672598 4.573208 4.332524 13 H 3.528787 1.081568 2.916011 5.062175 5.574454 14 H 4.269303 2.916011 1.081568 3.846728 4.973117 15 H 2.821167 1.080938 4.176603 5.561216 5.635613 16 H 4.557976 4.176604 1.080939 2.625796 4.205151 17 S 1.836531 3.747674 3.747675 2.551076 3.488685 18 O 2.733306 5.037482 5.037484 3.187868 3.662642 19 O 2.737590 3.834443 3.834447 3.217585 4.773369 11 12 13 14 15 11 H 0.000000 12 H 2.553501 0.000000 13 H 4.973120 3.846727 0.000000 14 H 5.574450 5.062174 2.367768 0.000000 15 H 4.205156 2.625795 1.805285 3.962541 0.000000 16 H 5.635609 5.561215 3.962541 1.805286 5.255023 17 S 3.488685 2.551076 4.537733 4.537735 4.258268 18 O 3.662642 3.187869 5.903882 5.903883 5.410598 19 O 4.773369 3.217585 4.453521 4.453526 4.345087 16 17 18 19 16 H 0.000000 17 S 4.258271 0.000000 18 O 5.410600 1.440713 0.000000 19 O 4.345093 1.439179 2.468762 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 -1.247367 -0.022672 0.749696 2 6 0 -1.247384 -0.022592 -0.749670 3 6 0 0.138850 0.390723 -1.219402 4 6 0 0.379478 1.779628 -0.675434 5 6 0 0.379494 1.779557 0.675612 6 6 0 0.138877 0.390594 1.219439 7 6 0 -2.267084 -0.325919 1.548583 8 6 0 -2.267121 -0.325749 -1.548566 9 1 0 0.339312 0.249655 -2.286595 10 1 0 0.533647 2.612939 -1.339234 11 1 0 0.533676 2.612798 1.339497 12 1 0 0.339363 0.249414 2.286613 13 1 0 -3.241804 -0.620383 1.183888 14 1 0 -3.241833 -0.620249 -1.183880 15 1 0 -2.203872 -0.307847 2.627520 16 1 0 -2.203934 -0.307560 -2.627503 17 16 0 1.138213 -0.551234 -0.000042 18 8 0 2.523411 -0.155153 -0.000037 19 8 0 0.837537 -1.958654 -0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958596 1.0121080 0.9740202 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.298567,0.080823,-0.749698|C,1.2 98579,0.080904,0.749668|C,-0.110649,0.407326,1.2194|C,-0.437073,1.7786 06,0.675432|C,-0.437084,1.778534,-0.675614|C,-0.110668,0.407196,-1.219 441|C,2.335149,-0.158507,-1.548585|C,2.335175,-0.158335,1.548564|H,-0. 301963,0.254081,2.286593|H,-0.642698,2.600733,1.339232|H,-0.642719,2.6 0059,-1.339499|H,-0.301999,0.253837,-2.286615|H,3.326275,-0.391866,-1. 18389|H,3.326296,-0.391731,1.183878|H,2.270936,-0.144396,-2.627522|H,2 .27098,-0.144106,2.627501|S,-1.049581,-0.594879,0.00004|O,-2.456704,-0 .285593,0.000035|O,-0.662075,-1.980908,0.000111||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0231009|RMSD=2.717e-009|RMSF=3.916e-005|Dipole=1.2 045615,0.9774103,-0.0000818|PG=C01 [X(C8H8O2S1)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:05:22 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_PRODUCTALTtype2optminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.298567,0.080823,-0.749698 C,0,1.298579,0.080904,0.749668 C,0,-0.110649,0.407326,1.2194 C,0,-0.437073,1.778606,0.675432 C,0,-0.437084,1.778534,-0.675614 C,0,-0.110668,0.407196,-1.219441 C,0,2.335149,-0.158507,-1.548585 C,0,2.335175,-0.158335,1.548564 H,0,-0.301963,0.254081,2.286593 H,0,-0.642698,2.600733,1.339232 H,0,-0.642719,2.60059,-1.339499 H,0,-0.301999,0.253837,-2.286615 H,0,3.326275,-0.391866,-1.18389 H,0,3.326296,-0.391731,1.183878 H,0,2.270936,-0.144396,-2.627522 H,0,2.27098,-0.144106,2.627501 S,0,-1.049581,-0.594879,0.00004 O,0,-2.456704,-0.285593,0.000035 O,0,-0.662075,-1.980908,0.000111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5209 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3304 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5209 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3304 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5109 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.095 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.8365 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.351 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0765 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5109 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0765 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.095 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.8365 calculate D2E/DX2 analytically ! ! R15 R(7,13) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(8,16) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4407 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4392 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.9903 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 126.9045 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.1052 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9903 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 126.9045 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 125.1051 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 106.4857 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 115.6497 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.7157 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 116.1141 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 98.3825 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 118.7768 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.0989 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.8238 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 128.0741 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.0989 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 128.0741 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.8238 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 106.4858 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 115.6496 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 98.7157 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 116.1141 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 98.3825 calculate D2E/DX2 analytically ! ! A24 A(12,6,17) 118.7768 calculate D2E/DX2 analytically ! ! A25 A(1,7,13) 123.3894 calculate D2E/DX2 analytically ! ! A26 A(1,7,15) 123.4175 calculate D2E/DX2 analytically ! ! A27 A(13,7,15) 113.1924 calculate D2E/DX2 analytically ! ! A28 A(2,8,14) 123.3894 calculate D2E/DX2 analytically ! ! A29 A(2,8,16) 123.4175 calculate D2E/DX2 analytically ! ! A30 A(14,8,16) 113.1924 calculate D2E/DX2 analytically ! ! A31 A(3,17,6) 83.2083 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 112.4691 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 112.8215 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 112.4692 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 112.8215 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.0164 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9577 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.958 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 60.606 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -168.7531 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -40.8829 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -119.3529 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 11.2881 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) 139.1583 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 0.2836 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) 179.9597 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -179.7653 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) -0.0892 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -60.6061 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 168.753 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,17) 40.8827 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) 119.3526 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -11.2883 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,17) -139.1586 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,14) -0.2837 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,16) -179.9598 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,14) 179.7654 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,16) 0.0894 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 62.6496 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -117.95 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -166.9732 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 12.4273 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) -39.0829 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,10) 140.3175 calculate D2E/DX2 analytically ! ! D31 D(2,3,17,6) -56.358 calculate D2E/DX2 analytically ! ! D32 D(2,3,17,18) -167.9042 calculate D2E/DX2 analytically ! ! D33 D(2,3,17,19) 55.5836 calculate D2E/DX2 analytically ! ! D34 D(4,3,17,6) 51.8689 calculate D2E/DX2 analytically ! ! D35 D(4,3,17,18) -59.6772 calculate D2E/DX2 analytically ! ! D36 D(4,3,17,19) 163.8105 calculate D2E/DX2 analytically ! ! D37 D(9,3,17,6) 177.9219 calculate D2E/DX2 analytically ! ! D38 D(9,3,17,18) 66.3758 calculate D2E/DX2 analytically ! ! D39 D(9,3,17,19) -70.1365 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 179.346 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -179.346 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -62.6496 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 166.9732 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 39.083 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 117.9499 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) -12.4273 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,17) -140.3175 calculate D2E/DX2 analytically ! ! D50 D(1,6,17,3) 56.3581 calculate D2E/DX2 analytically ! ! D51 D(1,6,17,18) 167.9042 calculate D2E/DX2 analytically ! ! D52 D(1,6,17,19) -55.5835 calculate D2E/DX2 analytically ! ! D53 D(5,6,17,3) -51.8689 calculate D2E/DX2 analytically ! ! D54 D(5,6,17,18) 59.6772 calculate D2E/DX2 analytically ! ! D55 D(5,6,17,19) -163.8105 calculate D2E/DX2 analytically ! ! D56 D(12,6,17,3) -177.9219 calculate D2E/DX2 analytically ! ! D57 D(12,6,17,18) -66.3758 calculate D2E/DX2 analytically ! ! D58 D(12,6,17,19) 70.1365 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 1.298567 0.080823 -0.749698 2 6 0 1.298579 0.080904 0.749668 3 6 0 -0.110649 0.407326 1.219400 4 6 0 -0.437073 1.778606 0.675432 5 6 0 -0.437084 1.778534 -0.675614 6 6 0 -0.110668 0.407196 -1.219441 7 6 0 2.335149 -0.158507 -1.548585 8 6 0 2.335175 -0.158335 1.548564 9 1 0 -0.301963 0.254081 2.286593 10 1 0 -0.642698 2.600733 1.339232 11 1 0 -0.642719 2.600590 -1.339499 12 1 0 -0.301999 0.253837 -2.286615 13 1 0 3.326275 -0.391866 -1.183890 14 1 0 3.326296 -0.391731 1.183878 15 1 0 2.270936 -0.144396 -2.627522 16 1 0 2.270980 -0.144106 2.627501 17 16 0 -1.049581 -0.594879 0.000040 18 8 0 -2.456704 -0.285593 0.000035 19 8 0 -0.662075 -1.980908 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499366 0.000000 3 C 2.443326 1.520895 0.000000 4 C 2.815299 2.429031 1.510915 0.000000 5 C 2.429032 2.815298 2.361747 1.351046 0.000000 6 C 1.520895 2.443324 2.438841 2.361747 1.510915 7 C 1.330414 2.532541 3.736822 4.047700 3.492776 8 C 2.532540 1.330414 2.531872 3.492772 4.047697 9 H 3.436681 2.225728 1.094982 2.222222 3.334199 10 H 3.805533 3.235070 2.260192 1.076478 2.185839 11 H 3.235071 3.805532 3.411960 2.185840 1.076478 12 H 2.225727 3.436680 3.514586 3.334200 2.222223 13 H 2.126866 2.841427 4.269304 4.725549 4.373997 14 H 2.841427 2.126866 3.528788 4.373994 4.725546 15 H 2.126605 3.521598 4.557977 4.684096 3.852399 16 H 3.521598 2.126605 2.821167 3.852395 4.684093 17 S 2.555872 2.555872 1.836531 2.542588 2.542587 18 O 3.846872 3.846871 2.733306 2.965803 2.965803 19 O 2.942289 2.942290 2.737590 3.826308 3.826308 6 7 8 9 10 6 C 0.000000 7 C 2.531872 0.000000 8 C 3.736820 3.097149 0.000000 9 H 3.514586 4.672599 2.769345 0.000000 10 H 3.411960 4.982014 4.064973 2.553501 0.000000 11 H 2.260192 4.064976 4.982010 4.332524 2.678731 12 H 1.094983 2.769344 4.672598 4.573208 4.332524 13 H 3.528787 1.081568 2.916011 5.062175 5.574454 14 H 4.269303 2.916011 1.081568 3.846728 4.973117 15 H 2.821167 1.080938 4.176603 5.561216 5.635613 16 H 4.557976 4.176604 1.080939 2.625796 4.205151 17 S 1.836531 3.747674 3.747675 2.551076 3.488685 18 O 2.733306 5.037482 5.037484 3.187868 3.662642 19 O 2.737590 3.834443 3.834447 3.217585 4.773369 11 12 13 14 15 11 H 0.000000 12 H 2.553501 0.000000 13 H 4.973120 3.846727 0.000000 14 H 5.574450 5.062174 2.367768 0.000000 15 H 4.205156 2.625795 1.805285 3.962541 0.000000 16 H 5.635609 5.561215 3.962541 1.805286 5.255023 17 S 3.488685 2.551076 4.537733 4.537735 4.258268 18 O 3.662642 3.187869 5.903882 5.903883 5.410598 19 O 4.773369 3.217585 4.453521 4.453526 4.345087 16 17 18 19 16 H 0.000000 17 S 4.258271 0.000000 18 O 5.410600 1.440713 0.000000 19 O 4.345093 1.439179 2.468762 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 -1.247367 -0.022672 0.749696 2 6 0 -1.247384 -0.022592 -0.749670 3 6 0 0.138850 0.390723 -1.219402 4 6 0 0.379478 1.779628 -0.675434 5 6 0 0.379494 1.779557 0.675612 6 6 0 0.138877 0.390594 1.219439 7 6 0 -2.267084 -0.325919 1.548583 8 6 0 -2.267121 -0.325749 -1.548566 9 1 0 0.339312 0.249655 -2.286595 10 1 0 0.533647 2.612939 -1.339234 11 1 0 0.533676 2.612798 1.339497 12 1 0 0.339363 0.249414 2.286613 13 1 0 -3.241804 -0.620383 1.183888 14 1 0 -3.241833 -0.620249 -1.183880 15 1 0 -2.203872 -0.307847 2.627520 16 1 0 -2.203934 -0.307560 -2.627503 17 16 0 1.138213 -0.551234 -0.000042 18 8 0 2.523411 -0.155153 -0.000037 19 8 0 0.837537 -1.958654 -0.000113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958596 1.0121080 0.9740202 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.357182856409 -0.042843868598 1.416720509455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.357214995893 -0.042692504655 -1.416670603505 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.262388539821 0.738358593260 -2.304335439358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.717109703429 3.363010365983 -1.276384894305 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 0.717138900551 3.362875859377 1.276722038626 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 0.262439632725 0.738115633046 2.304406132295 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 C7 Shell 7 SP 6 bf 25 - 28 -4.284168488835 -0.615897142641 2.926398150577 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 C8 Shell 8 SP 6 bf 29 - 32 -4.284237713606 -0.615575788703 -2.926365252163 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 H9 Shell 9 S 6 bf 33 - 33 0.641207239144 0.471780089601 -4.321037940291 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 1.008445746496 4.937739177903 -2.530785101314 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 H11 Shell 11 S 6 bf 35 - 35 1.008502137299 4.937471933404 2.531282872357 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 0.641303774959 0.471324111692 4.321072728431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.126121343053 -1.172353711332 2.237224478545 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 -6.126176794937 -1.172101555457 -2.237208587666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -4.164713894165 -0.581746350902 4.965293595215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -4.164830917385 -0.581204552321 -4.965260696801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.150911132509 -1.041680700447 -0.000078981963 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 4.768555636802 -0.293196488654 -0.000069533332 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.582715563298 -3.701319113576 -0.000213152518 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0782262274 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\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 2\hnt14_PRODUCTALTtype2optminPM6.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) = -0.231009027679E-01 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9993 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=2.18D-01 Max=3.45D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.08D-02 Max=4.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.81D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.63D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=4.10D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.82D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.89D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 29 RMS=5.55D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.11D-07 Max=7.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.81D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.77 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 -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 Alpha occ. eigenvalues -- -0.89252 -0.88941 -0.78558 -0.72849 -0.72224 Alpha occ. eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 Alpha occ. eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 Alpha occ. eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 Alpha virt. eigenvalues -- -0.01133 0.00981 0.01097 0.05087 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10562 0.11556 0.12178 0.13338 Alpha virt. eigenvalues -- 0.13826 0.14035 0.17702 0.18806 0.19266 Alpha virt. eigenvalues -- 0.19609 0.20043 0.20524 0.20529 0.20685 Alpha virt. eigenvalues -- 0.21344 0.21607 0.22473 0.30446 0.30926 Alpha virt. eigenvalues -- 0.31461 0.32904 0.34963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 1 1 C 1S 0.19743 -0.27159 0.15219 0.32946 -0.32685 2 1PX 0.08802 -0.03571 -0.02060 -0.15820 0.02711 3 1PY 0.01842 -0.03016 -0.02945 -0.05852 0.00713 4 1PZ -0.04530 0.04354 -0.01829 -0.00512 -0.21410 5 2 C 1S 0.19743 -0.27159 0.15219 0.32946 0.32685 6 1PX 0.08802 -0.03571 -0.02060 -0.15820 -0.02711 7 1PY 0.01842 -0.03016 -0.02945 -0.05852 -0.00710 8 1PZ 0.04530 -0.04354 0.01829 0.00512 -0.21410 9 3 C 1S 0.28666 -0.21774 -0.01136 -0.06561 0.30238 10 1PX 0.01952 0.07474 -0.06653 -0.08660 -0.07867 11 1PY -0.01567 -0.06417 -0.07122 -0.08549 -0.00880 12 1PZ 0.12667 -0.07002 -0.00991 -0.04010 -0.03343 13 4 C 1S 0.21935 -0.26166 -0.14036 -0.27622 0.11062 14 1PX -0.00854 0.03123 -0.02176 -0.01391 -0.01803 15 1PY -0.10015 0.06783 0.01476 0.00989 -0.05492 16 1PZ 0.06300 -0.07184 -0.04381 -0.08777 -0.08173 17 5 C 1S 0.21935 -0.26166 -0.14036 -0.27622 -0.11062 18 1PX -0.00854 0.03123 -0.02176 -0.01391 0.01803 19 1PY -0.10014 0.06783 0.01476 0.00988 0.05493 20 1PZ -0.06301 0.07185 0.04381 0.08777 -0.08173 21 6 C 1S 0.28666 -0.21774 -0.01136 -0.06561 -0.30238 22 1PX 0.01952 0.07474 -0.06653 -0.08660 0.07866 23 1PY -0.01566 -0.06418 -0.07122 -0.08549 0.00881 24 1PZ -0.12667 0.07002 0.00990 0.04010 -0.03343 25 7 C 1S 0.04667 -0.11875 0.10517 0.34767 -0.37301 26 1PX 0.03673 -0.05375 0.03288 0.06587 -0.10827 27 1PY 0.00959 -0.02014 0.00424 0.01704 -0.03246 28 1PZ -0.02419 0.04613 -0.03482 -0.09108 0.02737 29 8 C 1S 0.04667 -0.11875 0.10517 0.34767 0.37301 30 1PX 0.03673 -0.05376 0.03288 0.06587 0.10827 31 1PY 0.00959 -0.02013 0.00423 0.01703 0.03246 32 1PZ 0.02419 -0.04614 0.03482 0.09108 0.02737 33 9 H 1S 0.07889 -0.05858 -0.00121 -0.00986 0.14875 34 10 H 1S 0.05171 -0.07509 -0.04734 -0.09821 0.05412 35 11 H 1S 0.05171 -0.07509 -0.04734 -0.09821 -0.05412 36 12 H 1S 0.07889 -0.05858 -0.00121 -0.00986 -0.14875 37 13 H 1S 0.01207 -0.04023 0.04112 0.14900 -0.12109 38 14 H 1S 0.01207 -0.04023 0.04112 0.14900 0.12109 39 15 H 1S 0.01475 -0.03774 0.03374 0.11958 -0.16282 40 16 H 1S 0.01475 -0.03774 0.03374 0.11958 0.16282 41 17 S 1S 0.57098 0.29110 0.00462 -0.00313 0.00000 42 1PX -0.00195 0.21148 -0.28627 0.14959 0.00000 43 1PY 0.00490 -0.20149 -0.33005 0.04730 0.00001 44 1PZ 0.00000 -0.00001 -0.00001 0.00000 -0.10783 45 1D 0 -0.03575 -0.04225 -0.00183 -0.00788 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.01491 47 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01109 48 1D+2 -0.00151 -0.00375 -0.08964 0.04784 0.00000 49 1D-2 0.01596 0.04700 -0.00340 0.01461 0.00000 50 18 O 1S 0.26779 0.35304 -0.52078 0.30274 0.00000 51 1PX -0.19845 -0.16266 0.18683 -0.08301 0.00000 52 1PY -0.04830 -0.09016 0.01043 -0.03210 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02283 54 19 O 1S 0.26564 0.36025 0.55244 -0.16223 0.00000 55 1PX 0.03520 0.07927 0.00509 0.00769 0.00000 56 1PY 0.19993 0.17101 0.19764 -0.05200 0.00000 57 1PZ 0.00001 0.00001 0.00001 0.00000 -0.02578 6 7 8 9 10 O O O O O Eigenvalues -- -0.89252 -0.88941 -0.78558 -0.72849 -0.72224 1 1 C 1S -0.05777 0.06806 0.27210 -0.00591 0.15985 2 1PX -0.20729 -0.18320 0.03595 -0.10296 0.12596 3 1PY -0.01911 -0.06221 0.03591 -0.07829 -0.00351 4 1PZ 0.07370 0.05589 -0.27405 -0.16505 0.07908 5 2 C 1S -0.05777 -0.06806 0.27210 -0.00591 -0.15985 6 1PX -0.20729 0.18321 0.03596 -0.10295 -0.12596 7 1PY -0.01910 0.06221 0.03588 -0.07831 0.00350 8 1PZ -0.07369 0.05590 0.27406 0.16504 0.07909 9 3 C 1S -0.20460 0.37290 -0.17266 -0.22401 -0.13785 10 1PX 0.02043 0.06576 -0.17178 0.13091 0.10581 11 1PY 0.14934 0.07677 0.02702 -0.08957 0.25508 12 1PZ -0.03875 -0.03022 0.10016 0.24195 0.02164 13 4 C 1S 0.36868 0.24169 0.04449 0.00583 0.32620 14 1PX 0.02665 -0.00499 -0.05315 0.06571 0.02600 15 1PY 0.15531 -0.07592 0.08285 0.04836 0.08525 16 1PZ 0.14697 -0.17206 0.08307 0.16077 -0.22790 17 5 C 1S 0.36867 -0.24170 0.04449 0.00583 -0.32620 18 1PX 0.02665 0.00498 -0.05315 0.06570 -0.02600 19 1PY 0.15533 0.07593 0.08286 0.04837 -0.08523 20 1PZ -0.14696 -0.17205 -0.08306 -0.16076 -0.22791 21 6 C 1S -0.20461 -0.37290 -0.17266 -0.22402 0.13784 22 1PX 0.02043 -0.06576 -0.17179 0.13090 -0.10581 23 1PY 0.14933 -0.07677 0.02703 -0.08954 -0.25509 24 1PZ 0.03876 -0.03022 -0.10015 -0.24196 0.02161 25 7 C 1S 0.23900 0.31787 -0.24938 0.02306 -0.15951 26 1PX -0.04088 -0.00475 0.09571 -0.08018 0.16196 27 1PY -0.00058 -0.00358 0.03702 -0.04085 0.03313 28 1PZ -0.00780 -0.01272 -0.16131 -0.08458 -0.05889 29 8 C 1S 0.23898 -0.31788 -0.24938 0.02306 0.15951 30 1PX -0.04088 0.00475 0.09571 -0.08018 -0.16196 31 1PY -0.00058 0.00358 0.03701 -0.04086 -0.03313 32 1PZ 0.00780 -0.01272 0.16131 0.08458 -0.05889 33 9 H 1S -0.07570 0.18379 -0.15509 -0.22552 -0.08236 34 10 H 1S 0.18949 0.13651 0.02192 -0.03209 0.28322 35 11 H 1S 0.18948 -0.13652 0.02192 -0.03209 -0.28322 36 12 H 1S -0.07571 -0.18379 -0.15509 -0.22552 0.08235 37 13 H 1S 0.13455 0.14623 -0.14712 0.07715 -0.15129 38 14 H 1S 0.13455 -0.14623 -0.14712 0.07715 0.15130 39 15 H 1S 0.10465 0.13831 -0.20531 -0.04364 -0.10690 40 16 H 1S 0.10464 -0.13831 -0.20531 -0.04364 0.10690 41 17 S 1S -0.14045 0.00000 -0.19611 0.34270 0.00000 42 1PX 0.13572 0.00000 0.07482 -0.07613 0.00000 43 1PY -0.13563 0.00001 -0.08962 0.07672 -0.00001 44 1PZ -0.00001 -0.16850 -0.00001 0.00000 0.13585 45 1D 0 -0.02416 0.00000 -0.02685 0.00543 0.00000 46 1D+1 0.00000 0.01828 0.00000 0.00000 -0.02131 47 1D-1 0.00000 -0.02270 0.00000 0.00000 0.00200 48 1D+2 -0.02372 0.00000 0.01464 -0.00207 0.00000 49 1D-2 0.02256 0.00000 0.01219 -0.00732 0.00000 50 18 O 1S 0.11186 0.00000 0.24055 -0.34249 0.00000 51 1PX 0.02302 0.00000 0.07761 -0.19359 0.00000 52 1PY -0.02644 0.00000 -0.01875 -0.01761 0.00000 53 1PZ 0.00000 -0.04783 0.00000 0.00000 0.04447 54 19 O 1S 0.25596 -0.00001 0.15346 -0.32841 0.00000 55 1PX 0.04856 0.00000 0.00208 0.00808 0.00000 56 1PY -0.00578 0.00000 -0.06423 0.18944 0.00000 57 1PZ 0.00000 -0.04202 0.00000 0.00001 0.06771 11 12 13 14 15 O O O O O Eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 1 1 C 1S -0.24253 0.08964 0.01094 -0.02352 0.00150 2 1PX 0.02913 -0.05728 0.23429 0.16016 -0.13626 3 1PY -0.02740 -0.07155 0.03445 -0.13177 -0.18724 4 1PZ -0.11652 0.06497 0.18937 -0.17525 0.19656 5 2 C 1S 0.24253 0.08964 0.01094 -0.02352 0.00150 6 1PX -0.02913 -0.05728 0.23428 0.16017 -0.13627 7 1PY 0.02741 -0.07155 0.03447 -0.13179 -0.18722 8 1PZ -0.11652 -0.06498 -0.18937 0.17523 -0.19658 9 3 C 1S -0.13721 0.00804 -0.08217 0.03250 -0.01777 10 1PX -0.24029 -0.00367 -0.25741 0.04671 0.16261 11 1PY 0.11378 -0.11818 -0.15772 -0.23049 -0.16694 12 1PZ 0.09056 -0.24654 0.12058 0.01045 0.00757 13 4 C 1S 0.12529 0.05685 0.00485 -0.00880 -0.00100 14 1PX -0.02684 0.06135 -0.08448 0.09321 0.17057 15 1PY 0.08347 0.32302 0.14726 0.24041 -0.00530 16 1PZ -0.08309 -0.16103 0.18661 -0.06870 0.22467 17 5 C 1S -0.12529 0.05685 0.00485 -0.00880 -0.00100 18 1PX 0.02684 0.06136 -0.08449 0.09321 0.17057 19 1PY -0.08347 0.32301 0.14728 0.24041 -0.00527 20 1PZ -0.08310 0.16107 -0.18659 0.06872 -0.22468 21 6 C 1S 0.13721 0.00804 -0.08217 0.03250 -0.01777 22 1PX 0.24030 -0.00366 -0.25741 0.04671 0.16261 23 1PY -0.11379 -0.11821 -0.15771 -0.23049 -0.16694 24 1PZ 0.09054 0.24653 -0.12060 -0.01048 -0.00759 25 7 C 1S 0.12445 -0.07588 0.04076 0.01302 -0.00727 26 1PX -0.27031 0.18196 0.13111 -0.21615 0.29467 27 1PY -0.09605 0.03083 0.02277 -0.15698 0.00751 28 1PZ 0.18125 -0.08999 0.31023 0.02841 -0.06957 29 8 C 1S -0.12445 -0.07588 0.04076 0.01302 -0.00727 30 1PX 0.27031 0.18196 0.13110 -0.21615 0.29467 31 1PY 0.09602 0.03082 0.02280 -0.15698 0.00750 32 1PZ 0.18125 0.08999 -0.31023 -0.02843 0.06956 33 9 H 1S -0.16063 0.16339 -0.12971 0.03654 0.01812 34 10 H 1S 0.13401 0.25904 -0.00977 0.16150 -0.08537 35 11 H 1S -0.13401 0.25903 -0.00977 0.16150 -0.08537 36 12 H 1S 0.16063 0.16339 -0.12971 0.03654 0.01812 37 13 H 1S 0.18956 -0.13224 -0.13182 0.16834 -0.18024 38 14 H 1S -0.18956 -0.13224 -0.13182 0.16834 -0.18024 39 15 H 1S 0.17043 -0.08590 0.22377 0.01986 -0.04384 40 16 H 1S -0.17043 -0.08590 0.22377 0.01986 -0.04384 41 17 S 1S 0.00000 0.13831 0.02762 -0.02092 0.00561 42 1PX 0.00000 0.06896 -0.03960 -0.25578 -0.14019 43 1PY -0.00001 -0.10733 -0.09147 0.07108 0.21163 44 1PZ 0.27044 0.00000 0.00000 0.00001 0.00001 45 1D 0 0.00000 0.00692 -0.01387 0.02732 0.02824 46 1D+1 -0.00946 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.01538 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.01051 0.01789 0.00350 0.00174 49 1D-2 0.00000 0.01207 -0.00053 0.01430 0.02505 50 18 O 1S 0.00000 -0.16985 0.05747 0.27331 0.07108 51 1PX 0.00000 -0.13023 0.05435 0.28802 0.02106 52 1PY -0.00001 -0.12348 -0.06707 0.19947 0.27082 53 1PZ 0.15262 0.00000 0.00000 0.00001 0.00002 54 19 O 1S 0.00000 -0.24608 -0.14561 0.02542 0.18858 55 1PX 0.00000 0.08522 -0.00256 -0.26246 -0.23624 56 1PY -0.00001 0.19170 0.14334 0.00935 -0.20779 57 1PZ 0.14319 0.00001 0.00001 0.00000 -0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 1 1 C 1S 0.06194 -0.04177 -0.03095 0.04315 0.00334 2 1PX -0.18569 -0.09641 -0.19151 0.06691 0.10672 3 1PY -0.09703 -0.02956 -0.05387 0.08060 -0.04963 4 1PZ -0.00184 0.07762 -0.00341 -0.04435 -0.05038 5 2 C 1S -0.06194 -0.04177 0.03095 -0.04315 0.00334 6 1PX 0.18569 -0.09641 0.19152 -0.06691 0.10672 7 1PY 0.09704 -0.02955 0.05387 -0.08059 -0.04964 8 1PZ -0.00183 -0.07762 -0.00340 -0.04436 0.05037 9 3 C 1S 0.06284 0.02613 -0.01191 -0.13617 0.05119 10 1PX -0.20326 0.03971 -0.11449 0.07464 -0.07369 11 1PY 0.08777 0.03055 -0.02113 -0.18430 -0.19768 12 1PZ -0.11967 -0.08200 0.39577 -0.24955 -0.22143 13 4 C 1S -0.04567 0.02799 0.06207 0.00183 0.00188 14 1PX -0.05487 -0.03626 -0.02117 0.06905 -0.03369 15 1PY -0.06220 -0.12079 -0.03083 0.28484 0.05911 16 1PZ 0.02515 0.17375 -0.00913 -0.03512 0.40504 17 5 C 1S 0.04567 0.02799 -0.06207 -0.00183 0.00188 18 1PX 0.05486 -0.03626 0.02117 -0.06905 -0.03369 19 1PY 0.06219 -0.12077 0.03083 -0.28483 0.05916 20 1PZ 0.02516 -0.17376 -0.00913 -0.03515 -0.40503 21 6 C 1S -0.06284 0.02613 0.01191 0.13617 0.05119 22 1PX 0.20325 0.03971 0.11450 -0.07465 -0.07368 23 1PY -0.08776 0.03054 0.02109 0.18432 -0.19770 24 1PZ -0.11968 0.08201 0.39576 -0.24953 0.22141 25 7 C 1S 0.01788 -0.00706 0.00354 0.01821 -0.02272 26 1PX 0.02518 0.01721 -0.03473 -0.25775 -0.15013 27 1PY -0.01552 0.00238 -0.00966 -0.03902 -0.09721 28 1PZ -0.33443 -0.13872 -0.27432 -0.22174 -0.07030 29 8 C 1S -0.01788 -0.00706 -0.00354 -0.01821 -0.02272 30 1PX -0.02519 0.01721 0.03472 0.25775 -0.15013 31 1PY 0.01556 0.00236 0.00969 0.03904 -0.09722 32 1PZ -0.33443 0.13872 -0.27432 -0.22174 0.07030 33 9 H 1S 0.08307 0.06888 -0.28600 0.13320 0.18949 34 10 H 1S -0.07684 -0.13447 0.01865 0.19237 -0.15959 35 11 H 1S 0.07684 -0.13447 -0.01865 -0.19237 -0.15958 36 12 H 1S -0.08307 0.06888 0.28600 -0.13320 0.18949 37 13 H 1S 0.06493 0.01867 0.08288 0.23090 0.13046 38 14 H 1S -0.06493 0.01867 -0.08288 -0.23090 0.13046 39 15 H 1S -0.22407 -0.10201 -0.19004 -0.16438 -0.06632 40 16 H 1S 0.22407 -0.10201 0.19004 0.16438 -0.06632 41 17 S 1S 0.00000 -0.01791 0.00000 0.00000 -0.05630 42 1PX 0.00001 -0.13969 0.00000 0.00000 0.16154 43 1PY -0.00002 -0.24390 0.00001 0.00000 -0.03985 44 1PZ 0.37766 -0.00001 -0.22843 -0.08622 0.00000 45 1D 0 0.00000 0.00132 0.00000 0.00000 0.01068 46 1D+1 0.01734 0.00000 0.00358 -0.02403 0.00000 47 1D-1 -0.00875 0.00000 0.00790 0.03364 0.00000 48 1D+2 0.00000 -0.09213 0.00000 0.00000 0.05834 49 1D-2 0.00000 -0.01657 0.00000 0.00000 -0.03062 50 18 O 1S 0.00000 0.25257 0.00000 0.00000 -0.11787 51 1PX 0.00000 0.49320 0.00000 0.00000 -0.16303 52 1PY -0.00002 -0.04263 0.00001 0.00001 -0.23165 53 1PZ 0.35908 -0.00001 -0.22227 -0.12814 -0.00001 54 19 O 1S 0.00000 -0.29383 0.00000 0.00000 0.05344 55 1PX 0.00001 0.06760 0.00000 0.00000 0.15145 56 1PY -0.00002 0.50629 0.00001 0.00001 -0.20442 57 1PZ 0.34393 0.00003 -0.25010 -0.15736 -0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 1 1 C 1S -0.05088 0.07072 0.04390 0.01840 0.00195 2 1PX -0.25065 -0.01707 -0.10485 0.05857 -0.01236 3 1PY 0.01227 -0.16298 0.24540 0.00699 0.19971 4 1PZ 0.01507 -0.31582 -0.23855 0.00237 0.07551 5 2 C 1S 0.05089 0.07072 0.04390 -0.01840 0.00195 6 1PX 0.25065 -0.01706 -0.10484 -0.05857 -0.01236 7 1PY -0.01227 -0.16301 0.24537 -0.00699 0.19972 8 1PZ 0.01507 0.31581 0.23857 0.00237 -0.07548 9 3 C 1S 0.00518 -0.01682 -0.05598 0.00137 0.03604 10 1PX -0.25747 0.20217 0.03626 0.05823 0.00698 11 1PY -0.29632 0.03500 0.02163 0.06508 -0.14583 12 1PZ -0.02054 -0.04846 -0.21504 0.00355 0.07829 13 4 C 1S 0.00042 0.01495 -0.01406 0.00838 -0.03849 14 1PX 0.00938 0.22645 -0.02389 -0.00482 0.10784 15 1PY 0.29653 -0.09283 0.03040 -0.06839 0.09227 16 1PZ -0.01849 0.00311 0.13724 -0.00145 0.01677 17 5 C 1S -0.00042 0.01495 -0.01406 -0.00838 -0.03849 18 1PX -0.00938 0.22645 -0.02389 0.00482 0.10784 19 1PY -0.29653 -0.09283 0.03041 0.06839 0.09228 20 1PZ -0.01852 -0.00313 -0.13724 -0.00144 -0.01677 21 6 C 1S -0.00518 -0.01682 -0.05598 -0.00137 0.03604 22 1PX 0.25747 0.20217 0.03626 -0.05823 0.00698 23 1PY 0.29632 0.03499 0.02161 -0.06508 -0.14582 24 1PZ -0.02051 0.04846 0.21504 0.00354 -0.07830 25 7 C 1S 0.02563 -0.00667 -0.02021 -0.00803 0.00435 26 1PX 0.24483 0.11210 -0.05714 -0.04174 -0.06719 27 1PY 0.13598 -0.08788 0.20706 -0.01964 0.16302 28 1PZ 0.07292 0.26309 0.15968 -0.00249 -0.04640 29 8 C 1S -0.02563 -0.00667 -0.02021 0.00803 0.00435 30 1PX -0.24483 0.11209 -0.05715 0.04174 -0.06719 31 1PY -0.13598 -0.08785 0.20708 0.01964 0.16301 32 1PZ 0.07291 -0.26310 -0.15966 -0.00249 0.04642 33 9 H 1S 0.00965 0.05744 0.13820 -0.00023 -0.02445 34 10 H 1S 0.19759 -0.02422 -0.06356 -0.04083 0.04103 35 11 H 1S -0.19759 -0.02422 -0.06356 0.04083 0.04103 36 12 H 1S -0.00965 0.05744 0.13820 0.00023 -0.02445 37 13 H 1S -0.19878 -0.14497 -0.06487 0.03075 0.03174 38 14 H 1S 0.19878 -0.14497 -0.06487 -0.03075 0.03174 39 15 H 1S 0.08299 0.21265 0.12369 -0.00934 -0.03927 40 16 H 1S -0.08299 0.21265 0.12369 0.00934 -0.03927 41 17 S 1S 0.00000 -0.04394 -0.01185 0.00000 0.05531 42 1PX 0.00000 0.06726 -0.01519 0.00000 -0.00019 43 1PY 0.00000 -0.06834 0.01999 0.00000 0.07615 44 1PZ 0.01341 0.00000 0.00000 -0.00088 0.00000 45 1D 0 0.00000 0.02238 -0.02911 0.00001 0.03910 46 1D+1 0.04150 0.00000 0.00001 0.11526 0.00000 47 1D-1 0.03685 0.00000 0.00000 0.12329 0.00000 48 1D+2 0.00000 -0.03060 -0.04636 0.00001 -0.12171 49 1D-2 0.00000 -0.09044 0.14250 0.00000 -0.09788 50 18 O 1S 0.00000 0.01232 -0.01004 0.00000 0.03007 51 1PX 0.00000 0.18556 -0.19522 0.00001 0.15669 52 1PY -0.00001 -0.19585 0.43722 -0.00004 0.40286 53 1PZ 0.16633 -0.00001 0.00003 0.68213 0.00002 54 19 O 1S 0.00000 -0.01714 -0.02731 0.00000 0.01690 55 1PX 0.00000 0.33197 -0.23850 -0.00001 0.70090 56 1PY 0.00001 -0.05967 0.23680 0.00004 -0.13019 57 1PZ -0.10858 -0.00001 0.00002 -0.68113 -0.00001 26 27 28 29 30 O O O O V Eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 -0.01133 1 1 C 1S 0.01287 -0.00119 0.04855 0.00054 -0.00825 2 1PX 0.13425 -0.00352 0.12905 -0.11199 0.10169 3 1PY -0.29605 0.22512 0.08246 0.33754 -0.35424 4 1PZ 0.01259 0.01207 0.09387 -0.00362 0.00350 5 2 C 1S 0.01287 0.00119 0.04855 -0.00054 -0.00825 6 1PX 0.13425 0.00352 0.12905 0.11199 0.10169 7 1PY -0.29604 -0.22513 0.08247 -0.33754 -0.35423 8 1PZ -0.01262 0.01205 -0.09386 -0.00366 -0.00354 9 3 C 1S -0.03288 0.09290 -0.01432 -0.04492 0.05457 10 1PX -0.12539 0.28137 -0.17912 -0.11703 0.10481 11 1PY 0.13883 -0.22268 0.04060 0.18447 -0.10929 12 1PZ -0.06094 0.24254 -0.01487 -0.09645 0.08052 13 4 C 1S 0.03083 0.02882 0.00346 0.02030 0.03631 14 1PX -0.07443 0.08569 0.59722 -0.04252 -0.05684 15 1PY -0.07642 0.01993 -0.11712 -0.09897 -0.05009 16 1PZ -0.02645 -0.00197 0.00047 -0.01842 -0.03183 17 5 C 1S 0.03083 -0.02882 0.00346 -0.02030 0.03631 18 1PX -0.07443 -0.08569 0.59722 0.04252 -0.05684 19 1PY -0.07642 -0.01993 -0.11712 0.09897 -0.05009 20 1PZ 0.02644 -0.00197 -0.00050 -0.01841 0.03183 21 6 C 1S -0.03288 -0.09290 -0.01432 0.04492 0.05457 22 1PX -0.12539 -0.28136 -0.17912 0.11703 0.10481 23 1PY 0.13882 0.22266 0.04060 -0.18446 -0.10929 24 1PZ 0.06096 0.24257 0.01488 -0.09648 -0.08053 25 7 C 1S -0.00749 -0.02140 -0.00634 0.00685 0.00949 26 1PX 0.05576 -0.13111 -0.06950 -0.13396 -0.12954 27 1PY -0.29822 0.18428 0.03141 0.49668 0.46378 28 1PZ -0.00797 -0.00815 -0.03912 -0.00078 -0.00565 29 8 C 1S -0.00749 0.02140 -0.00634 -0.00685 0.00949 30 1PX 0.05576 0.13111 -0.06950 0.13396 -0.12954 31 1PY -0.29822 -0.18428 0.03141 -0.49668 0.46378 32 1PZ 0.00794 -0.00817 0.03912 -0.00084 0.00570 33 9 H 1S -0.00620 -0.07417 -0.03503 0.01415 -0.02010 34 10 H 1S -0.02485 0.04708 -0.00431 -0.05940 0.01378 35 11 H 1S -0.02485 -0.04708 -0.00431 0.05940 0.01378 36 12 H 1S -0.00620 0.07417 -0.03503 -0.01415 -0.02010 37 13 H 1S 0.02553 0.04597 0.06361 -0.00888 -0.00488 38 14 H 1S 0.02553 -0.04597 0.06361 0.00888 -0.00488 39 15 H 1S -0.01276 -0.02182 -0.04523 0.00350 -0.00057 40 16 H 1S -0.01276 0.02182 -0.04523 -0.00350 -0.00057 41 17 S 1S -0.09016 0.00000 -0.11909 0.00000 -0.31254 42 1PX 0.09922 0.00000 0.07237 0.00000 0.00400 43 1PY -0.02694 0.00000 -0.08170 -0.00001 -0.05239 44 1PZ 0.00000 -0.05801 0.00000 0.10112 0.00000 45 1D 0 -0.05740 -0.00001 -0.05321 0.00001 -0.07486 46 1D+1 0.00001 0.11772 0.00000 -0.06032 0.00000 47 1D-1 0.00001 -0.11459 0.00000 0.05247 0.00001 48 1D+2 -0.09306 0.00000 0.00501 0.00000 0.01745 49 1D-2 0.10060 -0.00001 0.06495 0.00000 0.04249 50 18 O 1S -0.03260 0.00000 -0.01796 0.00000 0.04232 51 1PX -0.24761 0.00000 -0.12206 0.00000 -0.20018 52 1PY 0.54527 -0.00002 -0.03713 0.00001 -0.04827 53 1PZ 0.00003 0.40237 0.00000 -0.16663 0.00000 54 19 O 1S -0.03118 0.00000 -0.02154 0.00000 0.02358 55 1PX 0.23456 0.00000 -0.12477 0.00000 0.06837 56 1PY 0.19660 -0.00002 0.16242 0.00001 0.15642 57 1PZ 0.00001 0.41537 0.00001 -0.15109 0.00001 31 32 33 34 35 V V V V V Eigenvalues -- 0.00981 0.01097 0.05087 0.08834 0.09103 1 1 C 1S -0.06494 0.01047 -0.00305 -0.01687 0.15064 2 1PX -0.11587 0.06251 0.13336 0.03587 0.31813 3 1PY 0.04620 -0.22740 -0.51487 -0.10005 0.03719 4 1PZ -0.04418 -0.00543 -0.02468 0.07129 0.10077 5 2 C 1S 0.06494 0.01047 0.00305 0.01688 0.15065 6 1PX 0.11587 0.06250 -0.13336 -0.03586 0.31812 7 1PY -0.04620 -0.22740 0.51487 0.10004 0.03720 8 1PZ -0.04418 0.00540 -0.02462 0.07130 -0.10077 9 3 C 1S -0.02648 -0.14259 0.00906 0.13537 -0.01842 10 1PX 0.00123 -0.21581 -0.00534 0.17173 0.31603 11 1PY 0.01143 0.19196 0.04315 -0.15723 0.30924 12 1PZ -0.02532 -0.18178 0.00500 0.17342 -0.00355 13 4 C 1S 0.01051 0.03023 -0.04947 -0.00159 -0.12736 14 1PX 0.65640 0.02518 0.14539 -0.08154 0.00519 15 1PY -0.13076 -0.03957 0.06093 0.02886 0.25363 16 1PZ 0.00210 -0.00444 0.05311 0.03614 0.09319 17 5 C 1S -0.01051 0.03023 0.04947 0.00159 -0.12736 18 1PX -0.65640 0.02520 -0.14539 0.08155 0.00519 19 1PY 0.13076 -0.03957 -0.06093 -0.02886 0.25364 20 1PZ 0.00213 0.00443 0.05311 0.03613 -0.09317 21 6 C 1S 0.02647 -0.14259 -0.00906 -0.13537 -0.01842 22 1PX -0.00124 -0.21581 0.00534 -0.17173 0.31603 23 1PY -0.01142 0.19194 -0.04315 0.15721 0.30924 24 1PZ -0.02532 0.18181 0.00500 0.17345 0.00357 25 7 C 1S 0.01487 -0.01719 0.00395 -0.01578 0.02974 26 1PX 0.04052 -0.09109 -0.11583 -0.03639 0.05133 27 1PY -0.07063 0.23756 0.39579 0.05916 0.05112 28 1PZ -0.01240 0.01200 -0.00330 0.01986 -0.01701 29 8 C 1S -0.01487 -0.01719 -0.00395 0.01578 0.02974 30 1PX -0.04052 -0.09109 0.11583 0.03639 0.05133 31 1PY 0.07063 0.23756 -0.39579 -0.05916 0.05112 32 1PZ -0.01239 -0.01197 -0.00335 0.01986 0.01701 33 9 H 1S -0.01085 0.00670 0.00297 0.08203 -0.01207 34 10 H 1S -0.00354 -0.03082 0.02426 0.03361 -0.07580 35 11 H 1S 0.00354 -0.03082 -0.02426 -0.03361 -0.07580 36 12 H 1S 0.01085 0.00670 -0.00297 -0.08203 -0.01207 37 13 H 1S -0.02202 0.00354 -0.00769 0.01203 0.08533 38 14 H 1S 0.02202 0.00354 0.00769 -0.01203 0.08533 39 15 H 1S 0.00853 -0.00010 0.00468 -0.01924 -0.03933 40 16 H 1S -0.00853 -0.00010 -0.00468 0.01924 -0.03933 41 17 S 1S 0.00001 0.50359 0.00000 0.00000 0.00417 42 1PX 0.00000 -0.02038 0.00000 0.00001 0.19329 43 1PY -0.00001 -0.01652 0.00001 -0.00004 0.17169 44 1PZ 0.18056 0.00000 -0.14893 0.76323 0.00000 45 1D 0 0.00000 0.11447 0.00000 0.00000 0.00740 46 1D+1 -0.02096 0.00000 -0.00086 0.04068 0.00000 47 1D-1 0.01274 -0.00001 -0.01083 -0.03854 0.00001 48 1D+2 0.00000 0.01869 0.00000 0.00000 -0.13010 49 1D-2 0.00000 -0.05693 0.00000 0.00000 -0.00918 50 18 O 1S 0.00000 -0.05786 0.00000 0.00000 -0.06083 51 1PX 0.00000 0.27975 0.00000 0.00000 0.11577 52 1PY 0.00000 0.11230 0.00000 0.00001 -0.02657 53 1PZ -0.06239 0.00000 0.05468 -0.25441 0.00000 54 19 O 1S 0.00000 -0.07114 0.00000 0.00000 0.05278 55 1PX 0.00000 -0.07466 0.00000 0.00000 -0.04916 56 1PY 0.00000 -0.31688 0.00000 0.00001 0.09834 57 1PZ -0.07046 -0.00001 0.04413 -0.25651 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10562 0.11556 0.12178 0.13338 0.13826 1 1 C 1S 0.10925 0.12960 -0.30116 -0.00681 0.32202 2 1PX 0.17008 0.31442 -0.00196 -0.09816 0.14219 3 1PY 0.09858 0.03681 0.04829 -0.06043 0.12770 4 1PZ 0.06495 0.26968 0.49603 -0.01423 -0.12937 5 2 C 1S 0.10925 -0.12960 0.30116 -0.00681 -0.32202 6 1PX 0.17008 -0.31442 0.00197 -0.09816 -0.14219 7 1PY 0.09858 -0.03684 -0.04834 -0.06043 -0.12768 8 1PZ -0.06495 0.26969 0.49602 0.01422 -0.12938 9 3 C 1S -0.12684 0.03994 0.02296 0.01591 0.23740 10 1PX 0.22453 -0.34674 0.00505 -0.14129 -0.20249 11 1PY -0.26047 -0.27901 0.20778 -0.13794 0.19445 12 1PZ -0.07519 0.02331 0.07157 0.00651 0.19745 13 4 C 1S 0.13579 0.11308 -0.08368 0.00398 -0.09516 14 1PX -0.06741 0.06000 0.05003 -0.02728 0.09702 15 1PY -0.23502 -0.22217 0.15734 -0.07472 0.20850 16 1PZ -0.09154 -0.13984 0.14510 -0.01202 0.27022 17 5 C 1S 0.13580 -0.11308 0.08368 0.00398 0.09516 18 1PX -0.06741 -0.06001 -0.05002 -0.02728 -0.09701 19 1PY -0.23504 0.22218 -0.15735 -0.07473 -0.20853 20 1PZ 0.09152 -0.13982 0.14508 0.01201 0.27020 21 6 C 1S -0.12684 -0.03994 -0.02296 0.01590 -0.23740 22 1PX 0.22453 0.34674 -0.00505 -0.14128 0.20249 23 1PY -0.26048 0.27901 -0.20779 -0.13794 -0.19446 24 1PZ 0.07515 0.02333 0.07155 -0.00652 0.19743 25 7 C 1S 0.00274 -0.02860 0.02305 -0.03442 -0.07462 26 1PX 0.03348 -0.00567 0.02381 -0.06184 -0.03137 27 1PY -0.01557 0.02905 -0.01802 -0.00087 -0.04941 28 1PZ 0.00671 0.05570 0.06145 0.02442 0.03151 29 8 C 1S 0.00274 0.02860 -0.02305 -0.03442 0.07462 30 1PX 0.03348 0.00567 -0.02381 -0.06184 0.03137 31 1PY -0.01557 -0.02905 0.01801 -0.00087 0.04941 32 1PZ -0.00671 0.05570 0.06145 -0.02442 0.03152 33 9 H 1S -0.08759 0.03197 0.13129 -0.00001 0.08627 34 10 H 1S 0.04618 -0.03341 0.04974 0.06821 0.10755 35 11 H 1S 0.04618 0.03341 -0.04974 0.06821 -0.10756 36 12 H 1S -0.08759 -0.03197 -0.13129 -0.00001 -0.08627 37 13 H 1S 0.06025 0.10557 0.05583 -0.03347 0.04515 38 14 H 1S 0.06025 -0.10557 -0.05583 -0.03347 -0.04515 39 15 H 1S -0.02710 -0.07463 -0.15538 0.01452 0.04977 40 16 H 1S -0.02709 0.07463 0.15538 0.01452 -0.04977 41 17 S 1S 0.04026 0.00000 0.00000 0.00234 0.00000 42 1PX 0.37940 0.00000 0.00000 0.51889 0.00000 43 1PY -0.36767 0.00000 0.00001 0.52151 0.00000 44 1PZ -0.00003 -0.02145 -0.08703 0.00002 0.00042 45 1D 0 0.16411 0.00000 0.00000 0.00488 0.00000 46 1D+1 0.00000 0.02533 -0.01524 0.00000 0.01777 47 1D-1 -0.00001 0.02769 -0.00125 0.00002 -0.01958 48 1D+2 0.00759 0.00000 0.00000 -0.32712 0.00000 49 1D-2 -0.03466 0.00000 0.00000 -0.02575 0.00000 50 18 O 1S -0.07588 0.00000 0.00000 -0.15823 0.00000 51 1PX 0.09994 0.00000 0.00000 0.27892 0.00000 52 1PY 0.17874 0.00000 0.00000 -0.06285 0.00000 53 1PZ 0.00001 -0.00617 0.02996 -0.00001 -0.00805 54 19 O 1S -0.08022 0.00000 0.00000 0.15188 0.00000 55 1PX -0.16929 0.00000 0.00000 -0.09695 0.00000 56 1PY -0.11961 0.00000 0.00000 0.26464 0.00000 57 1PZ 0.00000 0.01665 0.02195 0.00002 -0.00822 41 42 43 44 45 V V V V V Eigenvalues -- 0.14035 0.17702 0.18806 0.19266 0.19609 1 1 C 1S 0.09086 -0.04585 -0.17692 0.26760 -0.25787 2 1PX 0.14075 -0.00848 0.16365 -0.32204 0.17127 3 1PY 0.07462 -0.01506 0.04229 -0.10138 0.05340 4 1PZ 0.05978 -0.04863 -0.11665 0.19288 -0.20813 5 2 C 1S 0.09086 0.04585 -0.17692 -0.26760 -0.25788 6 1PX 0.14075 0.00848 0.16365 0.32204 0.17128 7 1PY 0.07463 0.01507 0.04227 0.10135 0.05338 8 1PZ -0.05977 -0.04863 0.11665 0.19289 0.20813 9 3 C 1S -0.29030 -0.17536 -0.23315 -0.01711 0.14514 10 1PX 0.05675 -0.00410 -0.05769 -0.00186 -0.04129 11 1PY -0.08521 -0.08422 0.00963 -0.02318 -0.04776 12 1PZ -0.25316 0.03528 0.23423 -0.05411 -0.18185 13 4 C 1S 0.09840 0.46327 -0.07827 0.07168 0.06055 14 1PX -0.05343 -0.02671 -0.01367 0.00640 0.01360 15 1PY -0.18986 -0.05767 -0.10988 0.01365 0.04690 16 1PZ -0.07113 0.43766 0.04596 0.01046 -0.04147 17 5 C 1S 0.09840 -0.46327 -0.07828 -0.07169 0.06055 18 1PX -0.05343 0.02672 -0.01367 -0.00640 0.01360 19 1PY -0.18986 0.05762 -0.10987 -0.01365 0.04689 20 1PZ 0.07111 0.43766 -0.04597 0.01046 0.04147 21 6 C 1S -0.29030 0.17536 -0.23315 0.01711 0.14514 22 1PX 0.05676 0.00410 -0.05769 0.00186 -0.04128 23 1PY -0.08524 0.08421 0.00965 0.02319 -0.04778 24 1PZ 0.25315 0.03529 -0.23423 -0.05412 0.18185 25 7 C 1S -0.01060 0.03288 0.09977 -0.17307 0.14720 26 1PX 0.03475 0.01700 0.20742 -0.36632 0.19092 27 1PY -0.00559 0.00840 0.06522 -0.10755 0.05556 28 1PZ 0.02475 -0.04138 -0.15972 0.24598 -0.32024 29 8 C 1S -0.01060 -0.03288 0.09977 0.17306 0.14721 30 1PX 0.03475 -0.01700 0.20742 0.36632 0.19093 31 1PY -0.00559 -0.00840 0.06520 0.10752 0.05553 32 1PZ -0.02475 -0.04138 0.15973 0.24598 0.32024 33 9 H 1S -0.04837 0.18451 0.41441 -0.04023 -0.27101 34 10 H 1S 0.03655 -0.07759 0.17138 -0.06221 -0.10284 35 11 H 1S 0.03655 0.07759 0.17138 0.06221 -0.10284 36 12 H 1S -0.04837 -0.18452 0.41441 0.04023 -0.27102 37 13 H 1S 0.07450 -0.02933 0.06586 -0.14337 -0.05279 38 14 H 1S 0.07450 0.02933 0.06586 0.14337 -0.05279 39 15 H 1S -0.03702 0.02346 0.05357 -0.07339 0.19628 40 16 H 1S -0.03703 -0.02346 0.05357 0.07339 0.19628 41 17 S 1S 0.00125 0.00000 0.00149 0.00000 0.00779 42 1PX -0.41466 0.00000 0.03519 0.00000 0.02877 43 1PY 0.42642 0.00000 0.00005 0.00000 0.05657 44 1PZ 0.00003 -0.03863 0.00000 -0.01682 0.00000 45 1D 0 -0.13125 0.00000 -0.04178 0.00000 0.01385 46 1D+1 0.00000 -0.01519 0.00000 -0.00516 0.00000 47 1D-1 0.00001 0.02028 0.00000 0.01585 0.00000 48 1D+2 -0.02007 0.00000 -0.00448 0.00000 -0.01558 49 1D-2 0.09921 0.00000 -0.02929 0.00000 0.01708 50 18 O 1S 0.07066 0.00000 -0.01126 0.00000 -0.01011 51 1PX -0.06122 0.00000 0.02125 0.00000 0.01885 52 1PY -0.19214 0.00000 0.00834 0.00000 -0.00732 53 1PZ -0.00001 0.01314 0.00000 0.00452 0.00000 54 19 O 1S 0.08267 0.00000 -0.00138 0.00000 0.01454 55 1PX 0.18136 0.00000 -0.00988 0.00000 0.00332 56 1PY 0.09411 0.00000 -0.00579 0.00000 0.02159 57 1PZ 0.00000 0.01694 0.00000 0.00831 0.00000 46 47 48 49 50 V V V V V Eigenvalues -- 0.20043 0.20524 0.20529 0.20685 0.21344 1 1 C 1S 0.02128 0.01417 -0.00201 -0.10434 0.06567 2 1PX -0.03832 0.01082 -0.03480 -0.05742 -0.10873 3 1PY -0.00851 -0.00777 -0.01161 -0.02206 -0.03299 4 1PZ -0.03781 0.01063 0.02648 -0.11735 -0.18842 5 2 C 1S -0.02127 0.01417 0.00202 -0.10434 -0.06567 6 1PX 0.03832 0.01081 0.03480 -0.05742 0.10873 7 1PY 0.00851 -0.00777 0.01160 -0.02207 0.03301 8 1PZ -0.03781 -0.01064 0.02648 0.11735 -0.18842 9 3 C 1S -0.24823 0.10309 -0.08132 0.11973 -0.11652 10 1PX -0.04502 0.04236 0.00230 -0.06046 0.02989 11 1PY 0.03023 0.07839 -0.02944 -0.00733 0.00523 12 1PZ 0.31324 -0.11739 -0.01223 -0.04782 0.07323 13 4 C 1S -0.09827 -0.28981 -0.19422 -0.04254 -0.03730 14 1PX 0.00983 -0.03371 -0.07332 0.00532 -0.01739 15 1PY 0.00121 -0.18024 -0.37378 -0.00540 -0.06822 16 1PZ -0.24643 0.26050 0.17789 0.04063 -0.02043 17 5 C 1S 0.09826 -0.28987 0.19413 -0.04254 0.03730 18 1PX -0.00983 -0.03374 0.07331 0.00532 0.01739 19 1PY -0.00119 -0.18033 0.37371 -0.00540 0.06822 20 1PZ -0.24643 -0.26057 0.17785 -0.04063 -0.02042 21 6 C 1S 0.24823 0.10307 0.08136 0.11972 0.11652 22 1PX 0.04503 0.04236 -0.00229 -0.06046 -0.02989 23 1PY -0.03026 0.07837 0.02947 -0.00733 -0.00524 24 1PZ 0.31324 0.11740 -0.01219 0.04782 0.07323 25 7 C 1S 0.00101 0.02337 0.00594 -0.03234 0.04107 26 1PX -0.08954 -0.06569 -0.07718 0.34053 0.19481 27 1PY -0.02833 -0.01679 -0.02328 0.10444 0.05879 28 1PZ -0.08611 -0.04456 -0.03976 0.26387 0.37204 29 8 C 1S -0.00101 0.02337 -0.00593 -0.03234 -0.04108 30 1PX 0.08954 -0.06571 0.07716 0.34052 -0.19480 31 1PY 0.02834 -0.01681 0.02328 0.10447 -0.05883 32 1PZ -0.08612 0.04457 -0.03974 -0.26387 0.37203 33 9 H 1S 0.46141 -0.17326 0.03821 -0.11456 0.12466 34 10 H 1S -0.07157 0.48233 0.50470 0.05736 0.06014 35 11 H 1S 0.07158 0.48249 -0.50455 0.05736 -0.06014 36 12 H 1S -0.46140 -0.17324 -0.03826 -0.11456 -0.12466 37 13 H 1S -0.12577 -0.08918 -0.09503 0.40991 0.27602 38 14 H 1S 0.12578 -0.08921 0.09500 0.40991 -0.27601 39 15 H 1S 0.10638 0.03580 0.04331 -0.25558 -0.37871 40 16 H 1S -0.10639 0.03582 -0.04331 -0.25558 0.37871 41 17 S 1S 0.00000 0.00680 0.00000 -0.00089 0.00000 42 1PX 0.00000 -0.04028 -0.00001 0.02343 0.00000 43 1PY 0.00000 -0.04583 -0.00001 -0.00450 0.00000 44 1PZ -0.05785 0.00000 -0.02844 0.00000 -0.02202 45 1D 0 0.00000 0.00240 0.00000 0.00842 0.00000 46 1D+1 -0.00145 0.00000 -0.01814 0.00000 -0.01097 47 1D-1 0.00580 0.00000 0.01361 0.00000 0.00430 48 1D+2 0.00000 0.01306 0.00000 -0.00307 0.00000 49 1D-2 0.00000 0.00642 0.00000 -0.00681 0.00000 50 18 O 1S 0.00000 0.01126 0.00000 -0.00399 0.00000 51 1PX 0.00000 -0.01680 0.00000 0.00238 0.00000 52 1PY 0.00000 0.00034 0.00000 0.00563 0.00000 53 1PZ 0.01783 0.00000 0.01173 0.00000 0.00920 54 19 O 1S 0.00000 -0.01313 0.00000 0.00095 0.00000 55 1PX 0.00000 0.00262 0.00000 -0.00644 0.00000 56 1PY 0.00000 -0.02241 0.00000 0.00485 0.00000 57 1PZ 0.01866 0.00000 0.01055 0.00000 0.00761 51 52 53 54 55 V V V V V Eigenvalues -- 0.21607 0.22473 0.30446 0.30926 0.31461 1 1 C 1S -0.07822 -0.01839 -0.00488 -0.00623 -0.00838 2 1PX 0.08949 0.15649 -0.01351 -0.00220 -0.00497 3 1PY 0.02775 0.05141 -0.00016 -0.00408 -0.00346 4 1PZ -0.09773 -0.09184 0.00281 -0.00585 -0.00431 5 2 C 1S -0.07822 0.01839 0.00488 0.00623 -0.00838 6 1PX 0.08950 -0.15649 0.01351 0.00220 -0.00496 7 1PY 0.02774 -0.05140 0.00016 0.00408 -0.00346 8 1PZ 0.09773 -0.09184 0.00281 -0.00585 0.00431 9 3 C 1S -0.00549 0.05183 -0.07242 0.00159 0.02360 10 1PX -0.01448 -0.02605 -0.05532 0.02353 0.00340 11 1PY -0.01120 0.00129 0.05216 0.02322 -0.00347 12 1PZ -0.01609 0.00912 -0.06500 0.00110 0.06089 13 4 C 1S 0.01411 0.00009 0.00642 -0.00604 -0.00915 14 1PX 0.00182 0.00783 0.00160 0.00369 0.00181 15 1PY 0.00159 0.03044 -0.01434 0.00336 0.00489 16 1PZ -0.01278 -0.00103 0.00397 0.00542 0.00533 17 5 C 1S 0.01411 -0.00009 -0.00642 0.00604 -0.00915 18 1PX 0.00182 -0.00783 -0.00160 -0.00369 0.00181 19 1PY 0.00159 -0.03044 0.01434 -0.00336 0.00489 20 1PZ 0.01278 -0.00103 0.00398 0.00542 -0.00532 21 6 C 1S -0.00549 -0.05183 0.07242 -0.00159 0.02360 22 1PX -0.01448 0.02605 0.05532 -0.02353 0.00340 23 1PY -0.01120 -0.00129 -0.05215 -0.02322 -0.00346 24 1PZ 0.01609 0.00911 -0.06501 0.00110 -0.06090 25 7 C 1S 0.43285 0.42050 -0.00366 0.00187 0.00155 26 1PX -0.06690 -0.13962 0.00113 0.00200 0.00345 27 1PY -0.02202 -0.04513 -0.00013 0.00204 0.00192 28 1PZ 0.14320 0.05530 0.00220 -0.00094 -0.00010 29 8 C 1S 0.43285 -0.42049 0.00366 -0.00187 0.00155 30 1PX -0.06691 0.13962 -0.00113 -0.00200 0.00345 31 1PY -0.02201 0.04512 0.00013 -0.00204 0.00192 32 1PZ -0.14320 0.05530 0.00220 -0.00094 0.00010 33 9 H 1S 0.00437 -0.03319 0.00759 -0.00076 0.01929 34 10 H 1S -0.01744 -0.01920 0.00278 0.00300 0.00469 35 11 H 1S -0.01744 0.01920 -0.00278 -0.00300 0.00469 36 12 H 1S 0.00437 0.03319 -0.00759 0.00076 0.01929 37 13 H 1S -0.28970 -0.39830 0.00269 0.00012 0.00106 38 14 H 1S -0.28970 0.39829 -0.00269 -0.00012 0.00106 39 15 H 1S -0.42096 -0.31284 0.00133 -0.00051 -0.00050 40 16 H 1S -0.42096 0.31284 -0.00133 0.00051 -0.00050 41 17 S 1S 0.00370 0.00000 0.00000 0.00000 0.01811 42 1PX 0.01266 0.00000 0.00000 0.00000 0.01445 43 1PY 0.01460 0.00000 0.00000 0.00000 -0.01424 44 1PZ 0.00000 0.01303 -0.02118 0.00042 0.00000 45 1D 0 -0.00386 0.00000 -0.00007 0.00005 0.34963 46 1D+1 0.00000 0.01278 0.72369 0.66153 0.00006 47 1D-1 0.00000 -0.01217 -0.65786 0.72710 -0.00004 48 1D+2 -0.00260 0.00000 -0.00003 0.00005 -0.06221 49 1D-2 0.00178 0.00000 -0.00005 -0.00003 0.91059 50 18 O 1S -0.00467 0.00000 0.00000 0.00000 -0.02123 51 1PX 0.00931 0.00000 0.00000 0.00000 0.08801 52 1PY -0.00024 0.00000 0.00000 0.00001 -0.09334 53 1PZ 0.00000 -0.00590 -0.07703 -0.12337 -0.00001 54 19 O 1S 0.00336 0.00000 0.00000 0.00000 -0.02159 55 1PX -0.00078 0.00000 0.00000 0.00000 0.09966 56 1PY 0.00371 0.00000 0.00000 -0.00001 -0.08204 57 1PZ 0.00000 -0.00542 -0.07397 0.12601 -0.00001 56 57 V V Eigenvalues -- 0.32904 0.34963 1 1 C 1S -0.00201 0.00484 2 1PX 0.00845 -0.00356 3 1PY -0.00414 -0.00003 4 1PZ -0.00262 0.00444 5 2 C 1S -0.00201 0.00484 6 1PX 0.00845 -0.00356 7 1PY -0.00414 -0.00003 8 1PZ 0.00262 -0.00444 9 3 C 1S -0.03743 -0.00027 10 1PX -0.03602 0.00813 11 1PY 0.03355 0.00911 12 1PZ -0.00886 -0.00010 13 4 C 1S -0.00216 -0.00431 14 1PX 0.00487 0.00070 15 1PY -0.00757 -0.00389 16 1PZ 0.00288 0.00437 17 5 C 1S -0.00216 -0.00431 18 1PX 0.00487 0.00070 19 1PY -0.00757 -0.00389 20 1PZ -0.00288 -0.00438 21 6 C 1S -0.03743 -0.00027 22 1PX -0.03602 0.00813 23 1PY 0.03355 0.00911 24 1PZ 0.00887 0.00010 25 7 C 1S 0.00295 -0.00301 26 1PX 0.00101 -0.00190 27 1PY 0.00175 -0.00113 28 1PZ -0.00235 0.00171 29 8 C 1S 0.00295 -0.00301 30 1PX 0.00101 -0.00190 31 1PY 0.00175 -0.00113 32 1PZ 0.00235 -0.00171 33 9 H 1S 0.01342 -0.00029 34 10 H 1S 0.00420 0.00412 35 11 H 1S 0.00420 0.00412 36 12 H 1S 0.01342 -0.00029 37 13 H 1S -0.00068 0.00046 38 14 H 1S -0.00068 0.00046 39 15 H 1S -0.00048 0.00054 40 16 H 1S -0.00048 0.00054 41 17 S 1S -0.09439 -0.00118 42 1PX -0.10319 0.16156 43 1PY 0.09443 0.17516 44 1PZ 0.00001 0.00001 45 1D 0 0.89295 0.00806 46 1D+1 0.00000 -0.00001 47 1D-1 -0.00008 -0.00005 48 1D+2 0.01198 0.90579 49 1D-2 -0.30203 0.05941 50 18 O 1S 0.07439 -0.09991 51 1PX -0.17728 0.19564 52 1PY -0.02808 0.10024 53 1PZ 0.00000 0.00000 54 19 O 1S 0.07314 0.10175 55 1PX 0.01404 0.08756 56 1PY 0.17574 0.20559 57 1PZ 0.00001 0.00001 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09441 2 1PX -0.00595 0.92798 3 1PY -0.00968 -0.02338 0.96963 4 1PZ -0.02022 -0.02202 -0.00569 0.94514 5 2 C 1S 0.27273 -0.01729 -0.00197 -0.46831 1.09441 6 1PX -0.01728 0.10613 -0.03466 0.03686 -0.00595 7 1PY -0.00202 -0.03466 0.21638 0.00879 -0.00968 8 1PZ 0.46831 -0.03688 -0.00870 -0.66046 0.02022 9 3 C 1S -0.02447 -0.00659 0.00189 0.02132 0.23232 10 1PX 0.01844 -0.01330 -0.00030 -0.04671 -0.43488 11 1PY 0.01691 0.00867 -0.00394 -0.01551 -0.12734 12 1PZ -0.02896 0.00308 0.00710 0.02504 0.12822 13 4 C 1S -0.00922 -0.00323 -0.00750 0.00451 0.00081 14 1PX 0.05713 0.08571 0.02388 0.03321 -0.00592 15 1PY -0.00369 -0.01491 0.00769 -0.00925 -0.00022 16 1PZ -0.00180 -0.00389 0.00590 -0.00189 -0.00163 17 5 C 1S 0.00081 0.00405 0.00925 0.00005 -0.00922 18 1PX -0.00592 -0.00871 -0.04762 0.00443 0.05713 19 1PY -0.00022 0.00596 -0.01886 0.00266 -0.00369 20 1PZ 0.00163 0.00200 0.00018 0.00526 0.00180 21 6 C 1S 0.23232 0.37939 0.11151 0.14725 -0.02447 22 1PX -0.43489 -0.56080 -0.21853 -0.26437 0.01844 23 1PY -0.12732 -0.21040 0.08459 -0.06954 0.01691 24 1PZ -0.12822 -0.18300 -0.04277 0.01313 0.02896 25 7 C 1S 0.34048 -0.37859 -0.11162 0.29430 -0.01245 26 1PX 0.41399 -0.21533 -0.35048 0.33790 -0.00553 27 1PY 0.12105 -0.35041 0.85487 0.10022 0.00353 28 1PZ -0.32127 0.33852 0.10007 -0.11919 0.03361 29 8 C 1S -0.01245 0.00213 0.00034 0.01532 0.34048 30 1PX -0.00553 -0.00271 -0.00244 0.01304 0.41400 31 1PY 0.00353 0.00252 0.00665 0.00107 0.12101 32 1PZ -0.03361 -0.00883 -0.00262 0.03933 0.32127 33 9 H 1S 0.03807 0.00093 0.00153 -0.04896 0.00197 34 10 H 1S 0.00402 0.00343 0.00636 -0.00052 0.01824 35 11 H 1S 0.01824 0.02674 -0.00111 0.00733 0.00402 36 12 H 1S 0.00197 0.00168 -0.00084 0.01209 0.03807 37 13 H 1S -0.01137 -0.01163 -0.00569 -0.02581 -0.01701 38 14 H 1S -0.01701 0.00289 0.00091 0.02593 -0.01137 39 15 H 1S -0.00584 0.02227 0.00603 0.01461 0.05514 40 16 H 1S 0.05514 -0.00606 -0.00155 -0.07972 -0.00584 41 17 S 1S -0.02126 -0.01793 -0.00229 0.00514 -0.02126 42 1PX -0.02466 -0.04875 0.02189 0.00301 -0.02466 43 1PY -0.01201 -0.01113 0.00739 0.00236 -0.01200 44 1PZ 0.01214 0.01251 -0.01646 -0.00812 -0.01214 45 1D 0 -0.01499 -0.02273 -0.00121 -0.00040 -0.01499 46 1D+1 -0.00995 -0.01746 0.00589 0.00161 0.00995 47 1D-1 -0.00022 -0.00113 -0.00546 -0.00552 0.00022 48 1D+2 0.01583 0.02799 -0.00552 0.00085 0.01583 49 1D-2 0.00445 0.00019 -0.00203 -0.00252 0.00445 50 18 O 1S 0.01165 0.01729 -0.00376 0.00041 0.01165 51 1PX -0.03241 -0.03910 -0.00540 -0.00299 -0.03241 52 1PY -0.00249 -0.00564 0.00416 0.00320 -0.00249 53 1PZ 0.00283 0.00202 0.01285 0.00662 -0.00283 54 19 O 1S -0.00239 -0.00111 0.00094 -0.00053 -0.00239 55 1PX 0.01777 0.01702 0.01382 0.00368 0.01777 56 1PY 0.00088 0.00394 -0.00035 -0.00418 0.00088 57 1PZ -0.00733 -0.00803 0.00420 0.00270 0.00733 6 7 8 9 10 6 1PX 0.92798 7 1PY -0.02339 0.96963 8 1PZ 0.02202 0.00569 0.94514 9 3 C 1S 0.37939 0.11153 -0.14725 1.14998 10 1PX -0.56079 -0.21855 0.26436 0.07625 1.11777 11 1PY -0.21042 0.08458 0.06955 -0.07532 -0.06632 12 1PZ 0.18299 0.04279 0.01314 -0.00961 0.03906 13 4 C 1S 0.00405 0.00925 -0.00005 0.22639 0.07073 14 1PX -0.00871 -0.04762 -0.00444 -0.05782 0.16237 15 1PY 0.00596 -0.01886 -0.00266 -0.39653 -0.13041 16 1PZ -0.00200 -0.00018 0.00526 -0.16672 -0.04280 17 5 C 1S -0.00323 -0.00750 -0.00451 -0.01098 -0.00937 18 1PX 0.08570 0.02388 -0.03321 -0.01822 -0.05926 19 1PY -0.01491 0.00769 0.00925 0.01430 0.01926 20 1PZ 0.00389 -0.00590 -0.00189 0.01056 0.00503 21 6 C 1S -0.00659 0.00189 -0.02132 -0.05651 -0.03449 22 1PX -0.01330 -0.00030 0.04671 -0.03449 -0.09017 23 1PY 0.00867 -0.00394 0.01551 0.02214 0.04546 24 1PZ -0.00308 -0.00711 0.02504 0.05654 0.06727 25 7 C 1S 0.00213 0.00034 -0.01532 0.01658 -0.03361 26 1PX -0.00271 -0.00244 -0.01304 0.01796 -0.03001 27 1PY 0.00252 0.00665 -0.00107 -0.00082 -0.01830 28 1PZ 0.00883 0.00261 0.03933 -0.01764 0.03083 29 8 C 1S -0.37860 -0.11158 -0.29431 -0.01176 0.01881 30 1PX -0.21534 -0.35045 -0.33794 -0.03162 0.03705 31 1PY -0.35037 0.85489 -0.10010 0.00958 0.03040 32 1PZ -0.33856 -0.09996 -0.11920 0.01317 0.00492 33 9 H 1S 0.00168 -0.00084 -0.01209 0.54839 0.14887 34 10 H 1S 0.02674 -0.00111 -0.00733 -0.01262 -0.00230 35 11 H 1S 0.00343 0.00636 0.00052 0.04096 0.00860 36 12 H 1S 0.00093 0.00153 0.04896 0.02872 0.02469 37 13 H 1S 0.00289 0.00092 -0.02593 0.00346 -0.00630 38 14 H 1S -0.01163 -0.00569 0.02581 0.05109 -0.08259 39 15 H 1S -0.00606 -0.00156 0.07972 -0.00807 0.01404 40 16 H 1S 0.02227 0.00603 -0.01461 -0.01805 0.02921 41 17 S 1S -0.01793 -0.00229 -0.00514 0.17810 0.25602 42 1PX -0.04875 0.02189 -0.00301 -0.15757 -0.10560 43 1PY -0.01113 0.00739 -0.00235 0.14719 0.17191 44 1PZ -0.01251 0.01646 -0.00812 -0.24588 -0.28382 45 1D 0 -0.02273 -0.00121 0.00040 0.03065 0.06185 46 1D+1 0.01746 -0.00589 0.00161 0.06779 0.06105 47 1D-1 0.00114 0.00547 -0.00552 -0.06415 -0.08283 48 1D+2 0.02799 -0.00552 -0.00085 0.00408 -0.02372 49 1D-2 0.00019 -0.00203 0.00252 -0.05544 -0.06285 50 18 O 1S 0.01729 -0.00376 -0.00041 0.00623 -0.01063 51 1PX -0.03910 -0.00540 0.00299 0.07694 0.11986 52 1PY -0.00564 0.00417 -0.00320 -0.02095 -0.00285 53 1PZ -0.00202 -0.01285 0.00662 0.07503 0.07838 54 19 O 1S -0.00111 0.00094 0.00053 0.00610 0.00668 55 1PX 0.01702 0.01382 -0.00368 0.02669 0.00958 56 1PY 0.00394 -0.00035 0.00418 -0.07627 -0.10033 57 1PZ 0.00803 -0.00420 0.00270 0.07490 0.08369 11 12 13 14 15 11 1PY 1.10657 12 1PZ -0.04357 1.19023 13 4 C 1S 0.43056 0.14660 1.11500 14 1PX -0.15793 -0.00558 0.01970 1.01126 15 1PY -0.58543 -0.21853 0.07137 -0.01050 0.99918 16 1PZ -0.30919 -0.01944 -0.04274 -0.01450 -0.06162 17 5 C 1S 0.00203 -0.02152 0.31497 0.00049 0.01773 18 1PX 0.01711 -0.02365 0.00047 0.93433 -0.14692 19 1PY 0.00023 -0.00149 0.01778 -0.14692 0.15211 20 1PZ 0.03408 0.01659 -0.50769 -0.00364 -0.03317 21 6 C 1S 0.02214 -0.05654 -0.01098 -0.01823 0.01430 22 1PX 0.04546 -0.06727 -0.00937 -0.05926 0.01926 23 1PY -0.10046 0.05467 0.00202 0.01710 0.00024 24 1PZ -0.05469 0.05973 0.02152 0.02366 0.00149 25 7 C 1S -0.00761 0.00890 0.00199 -0.00995 -0.00024 26 1PX -0.00914 0.01100 0.00536 -0.02925 0.00078 27 1PY 0.00205 -0.00850 -0.00711 0.03246 0.00040 28 1PZ 0.00898 -0.00793 -0.00308 0.00594 0.00121 29 8 C 1S 0.00355 0.01292 0.00987 0.00601 -0.01686 30 1PX 0.02761 -0.01419 0.02409 0.00292 -0.03817 31 1PY -0.04828 0.01186 -0.04569 0.03868 0.06763 32 1PZ -0.00262 -0.00009 0.00727 0.00227 -0.01169 33 9 H 1S -0.10532 -0.78393 0.00057 -0.00665 -0.00405 34 10 H 1S -0.03329 -0.00171 0.59184 0.11282 0.60356 35 11 H 1S 0.07769 0.02291 -0.02042 0.00152 0.00676 36 12 H 1S -0.01954 0.02717 0.03762 -0.01625 -0.00020 37 13 H 1S -0.00174 0.00290 -0.00028 0.01728 -0.00250 38 14 H 1S -0.02449 0.01439 -0.00135 -0.00417 0.00391 39 15 H 1S 0.00501 -0.00719 -0.00107 -0.00634 0.00211 40 16 H 1S 0.00852 -0.00576 0.00120 -0.00100 -0.00188 41 17 S 1S -0.23621 0.24000 -0.01492 -0.05411 0.02659 42 1PX 0.17238 -0.18272 0.00613 0.03252 -0.01055 43 1PY -0.08308 0.17076 0.02776 0.01180 -0.04561 44 1PZ 0.26968 -0.20410 -0.01132 -0.06384 0.00948 45 1D 0 -0.05626 0.01098 -0.01405 -0.01740 0.02648 46 1D+1 -0.08300 0.07379 0.00094 0.01828 -0.00021 47 1D-1 0.05157 -0.06981 -0.00874 -0.01942 0.01737 48 1D+2 -0.03390 0.00540 -0.01575 -0.01652 0.02928 49 1D-2 0.05521 -0.07765 0.00042 0.01111 0.00312 50 18 O 1S -0.00805 0.00574 -0.00225 -0.00268 0.00110 51 1PX -0.09097 0.09483 0.00357 -0.01589 0.00359 52 1PY 0.00437 -0.01624 -0.01837 -0.00987 0.02317 53 1PZ -0.08033 0.06140 0.00621 0.02740 -0.00676 54 19 O 1S 0.01068 0.00553 0.01153 0.00991 -0.01795 55 1PX -0.01188 0.02307 -0.00023 0.00258 -0.00101 56 1PY 0.11150 -0.09446 0.02953 0.03707 -0.04652 57 1PZ -0.07496 0.06165 -0.00270 0.03687 0.00288 16 17 18 19 20 16 1PZ 1.00178 17 5 C 1S 0.50769 1.11500 18 1PX 0.00359 0.01971 1.01126 19 1PY 0.03326 0.07137 -0.01050 0.99917 20 1PZ -0.61072 0.04275 0.01450 0.06162 1.00179 21 6 C 1S -0.01056 0.22639 -0.05781 -0.39655 0.16668 22 1PX -0.00502 0.07073 0.16237 -0.13041 0.04278 23 1PY -0.03408 0.43058 -0.15793 -0.58548 0.30913 24 1PZ 0.01659 -0.14655 0.00556 0.21847 -0.01939 25 7 C 1S -0.00031 0.00987 0.00601 -0.01686 0.00445 26 1PX -0.00049 0.02409 0.00292 -0.03817 0.01440 27 1PY 0.00227 -0.04569 0.03868 0.06763 -0.03119 28 1PZ -0.00043 -0.00728 -0.00226 0.01170 -0.00405 29 8 C 1S -0.00445 0.00199 -0.00995 -0.00024 0.00031 30 1PX -0.01440 0.00536 -0.02925 0.00078 0.00049 31 1PY 0.03120 -0.00711 0.03246 0.00040 -0.00227 32 1PZ -0.00405 0.00308 -0.00594 -0.00121 -0.00043 33 9 H 1S -0.00692 0.03762 -0.01625 -0.00020 -0.04082 34 10 H 1S -0.48092 -0.02042 0.00152 0.00676 0.02074 35 11 H 1S -0.02074 0.59184 0.11283 0.60351 0.48098 36 12 H 1S 0.04082 0.00057 -0.00665 -0.00405 0.00692 37 13 H 1S -0.00016 -0.00135 -0.00417 0.00391 -0.00008 38 14 H 1S 0.00008 -0.00028 0.01728 -0.00250 0.00016 39 15 H 1S 0.00021 0.00120 -0.00100 -0.00188 -0.00004 40 16 H 1S 0.00004 -0.00107 -0.00634 0.00211 -0.00021 41 17 S 1S -0.01110 -0.01492 -0.05411 0.02659 0.01111 42 1PX 0.00458 0.00613 0.03252 -0.01055 -0.00458 43 1PY -0.00222 0.02776 0.01180 -0.04560 0.00222 44 1PZ -0.00602 0.01133 0.06384 -0.00948 -0.00602 45 1D 0 0.00038 -0.01405 -0.01740 0.02648 -0.00038 46 1D+1 0.00494 -0.00094 -0.01828 0.00021 0.00494 47 1D-1 0.00001 0.00874 0.01943 -0.01738 0.00001 48 1D+2 0.00136 -0.01575 -0.01652 0.02928 -0.00136 49 1D-2 0.00395 0.00042 0.01112 0.00312 -0.00395 50 18 O 1S 0.00108 -0.00225 -0.00268 0.00110 -0.00108 51 1PX -0.00876 0.00357 -0.01589 0.00359 0.00876 52 1PY 0.00502 -0.01837 -0.00987 0.02317 -0.00502 53 1PZ 0.00211 -0.00622 -0.02741 0.00676 0.00211 54 19 O 1S -0.00114 0.01153 0.00991 -0.01795 0.00114 55 1PX 0.00374 -0.00023 0.00258 -0.00101 -0.00374 56 1PY -0.00157 0.02953 0.03707 -0.04652 0.00157 57 1PZ 0.00685 0.00271 -0.03686 -0.00289 0.00685 21 22 23 24 25 21 6 C 1S 1.14998 22 1PX 0.07625 1.11777 23 1PY -0.07532 -0.06631 1.10656 24 1PZ 0.00960 -0.03906 0.04357 1.19024 25 7 C 1S -0.01176 0.01881 0.00355 -0.01292 1.11967 26 1PX -0.03162 0.03705 0.02761 0.01419 -0.05498 27 1PY 0.00958 0.03040 -0.04828 -0.01187 -0.01493 28 1PZ -0.01317 -0.00492 0.00262 -0.00009 0.04259 29 8 C 1S 0.01658 -0.03361 -0.00761 -0.00890 -0.01235 30 1PX 0.01796 -0.03001 -0.00914 -0.01100 0.01090 31 1PY -0.00082 -0.01830 0.00205 0.00850 0.00182 32 1PZ 0.01764 -0.03083 -0.00898 -0.00793 -0.00752 33 9 H 1S 0.02872 0.02469 -0.01954 -0.02717 -0.00353 34 10 H 1S 0.04096 0.00860 0.07770 -0.02291 0.00250 35 11 H 1S -0.01262 -0.00230 -0.03329 0.00171 -0.00103 36 12 H 1S 0.54839 0.14889 -0.10541 0.78392 -0.00718 37 13 H 1S 0.05109 -0.08259 -0.02449 -0.01439 0.55526 38 14 H 1S 0.00346 -0.00630 -0.00174 -0.00290 0.00067 39 15 H 1S -0.01805 0.02921 0.00852 0.00576 0.55643 40 16 H 1S -0.00807 0.01404 0.00501 0.00719 0.00450 41 17 S 1S 0.17810 0.25601 -0.23618 -0.24003 0.01729 42 1PX -0.15756 -0.10559 0.17235 0.18274 -0.00894 43 1PY 0.14716 0.17187 -0.08303 -0.17075 0.01025 44 1PZ 0.24590 0.28383 -0.26967 -0.20416 0.01061 45 1D 0 0.03066 0.06187 -0.05627 -0.01101 0.00330 46 1D+1 -0.06780 -0.06106 0.08300 0.07381 -0.00087 47 1D-1 0.06414 0.08282 -0.05155 -0.06981 0.00353 48 1D+2 0.00408 -0.02371 -0.03390 -0.00540 -0.00244 49 1D-2 -0.05543 -0.06284 0.05519 0.07765 -0.00384 50 18 O 1S 0.00623 -0.01063 -0.00805 -0.00574 -0.00064 51 1PX 0.07694 0.11986 -0.09096 -0.09485 0.00893 52 1PY -0.02094 -0.00284 0.00436 0.01624 -0.00092 53 1PZ -0.07504 -0.07838 0.08033 0.06142 -0.00491 54 19 O 1S 0.00610 0.00668 0.01068 -0.00553 0.00062 55 1PX 0.02669 0.00958 -0.01187 -0.02307 -0.00158 56 1PY -0.07626 -0.10032 0.11149 0.09446 -0.00544 57 1PZ -0.07491 -0.08370 0.07496 0.06167 -0.00312 26 27 28 29 30 26 1PX 1.07606 27 1PY 0.01148 1.03867 28 1PZ 0.05738 0.01666 1.11394 29 8 C 1S 0.01090 0.00182 0.00752 1.11967 30 1PX -0.02849 0.05838 -0.00644 -0.05498 1.07605 31 1PY 0.05838 -0.21242 -0.00080 -0.01492 0.01149 32 1PZ 0.00645 0.00077 0.00159 -0.04259 -0.05738 33 9 H 1S -0.00428 0.00400 0.00522 -0.00718 -0.00826 34 10 H 1S 0.00435 -0.00669 -0.00193 -0.00103 -0.00699 35 11 H 1S -0.00699 0.01485 0.00025 0.00250 0.00435 36 12 H 1S -0.00826 0.01134 0.00560 -0.00353 -0.00428 37 13 H 1S -0.71730 -0.21574 -0.29917 0.00067 -0.00181 38 14 H 1S -0.00181 0.00107 -0.00919 0.55526 -0.71729 39 15 H 1S 0.07537 0.02221 0.80307 0.00450 -0.00471 40 16 H 1S -0.00471 -0.00097 0.00013 0.55643 0.07535 41 17 S 1S 0.00631 0.05124 -0.01115 0.01729 0.00631 42 1PX 0.00065 -0.01851 0.00626 -0.00894 0.00065 43 1PY 0.00322 0.02699 -0.00580 0.01025 0.00322 44 1PZ -0.00316 0.04743 -0.00588 -0.01061 0.00316 45 1D 0 0.00136 0.01555 -0.00265 0.00330 0.00136 46 1D+1 0.00382 -0.00920 0.00018 0.00087 -0.00382 47 1D-1 0.00036 0.01062 -0.00154 -0.00353 -0.00036 48 1D+2 -0.00317 -0.00680 0.00126 -0.00244 -0.00317 49 1D-2 -0.00028 -0.01009 0.00214 -0.00384 -0.00028 50 18 O 1S -0.00101 -0.00420 0.00010 -0.00064 -0.00101 51 1PX 0.00117 0.03905 -0.00501 0.00893 0.00117 52 1PY 0.00089 -0.00333 0.00065 -0.00092 0.00089 53 1PZ 0.00051 -0.02018 0.00322 0.00491 -0.00051 54 19 O 1S -0.00037 0.00335 -0.00044 0.00062 -0.00037 55 1PX 0.00297 -0.02424 0.00153 -0.00158 0.00297 56 1PY -0.00370 -0.00988 0.00320 -0.00545 -0.00370 57 1PZ 0.00156 -0.01439 0.00157 0.00312 -0.00156 31 32 33 34 35 31 1PY 1.03867 32 1PZ -0.01667 1.11394 33 9 H 1S 0.01134 -0.00560 0.80244 34 10 H 1S 0.01485 -0.00025 -0.00730 0.83625 35 11 H 1S -0.00669 0.00193 -0.00643 -0.00156 0.83625 36 12 H 1S 0.00400 -0.00522 -0.00045 -0.00643 -0.00730 37 13 H 1S 0.00107 0.00919 -0.00237 0.00052 0.00414 38 14 H 1S -0.21577 0.29916 0.00619 0.00414 0.00052 39 15 H 1S -0.00097 -0.00013 0.00814 -0.00017 -0.00108 40 16 H 1S 0.02230 -0.80307 0.01237 -0.00108 -0.00017 41 17 S 1S 0.05124 0.01115 -0.00510 0.03155 0.03155 42 1PX -0.01851 -0.00626 0.01149 -0.01771 -0.01771 43 1PY 0.02700 0.00581 -0.00919 0.01286 0.01286 44 1PZ -0.04743 -0.00589 -0.02112 -0.02007 0.02007 45 1D 0 0.01555 0.00266 0.01917 0.00692 0.00692 46 1D+1 0.00920 0.00019 -0.00629 0.00546 -0.00546 47 1D-1 -0.01062 -0.00154 0.00521 -0.00009 0.00009 48 1D+2 -0.00680 -0.00126 -0.00159 0.00534 0.00534 49 1D-2 -0.01009 -0.00214 0.01297 -0.00489 -0.00489 50 18 O 1S -0.00420 -0.00010 0.00020 0.00108 0.00108 51 1PX 0.03905 0.00502 -0.00869 0.00942 0.00942 52 1PY -0.00333 -0.00065 0.00358 0.00527 0.00527 53 1PZ 0.02018 0.00322 0.01043 0.00550 -0.00550 54 19 O 1S 0.00335 0.00044 0.00071 -0.00150 -0.00150 55 1PX -0.02424 -0.00153 -0.00429 0.00214 0.00214 56 1PY -0.00988 -0.00320 0.00944 -0.01565 -0.01564 57 1PZ 0.01439 0.00157 0.01033 0.00952 -0.00952 36 37 38 39 40 36 12 H 1S 0.80244 37 13 H 1S 0.00619 0.83453 38 14 H 1S -0.00237 0.02686 0.83453 39 15 H 1S 0.01237 0.00683 -0.00256 0.83571 40 16 H 1S 0.00814 -0.00256 0.00683 0.00802 0.83571 41 17 S 1S -0.00510 -0.00766 -0.00766 0.00117 0.00117 42 1PX 0.01149 -0.00299 -0.00299 0.00019 0.00019 43 1PY -0.00919 -0.00408 -0.00408 0.00090 0.00090 44 1PZ 0.02111 -0.00289 0.00289 0.00304 -0.00304 45 1D 0 0.01917 -0.00397 -0.00397 0.00067 0.00067 46 1D+1 0.00629 -0.00117 0.00117 -0.00052 0.00052 47 1D-1 -0.00522 -0.00155 0.00155 0.00119 -0.00119 48 1D+2 -0.00159 0.00402 0.00402 -0.00092 -0.00092 49 1D-2 0.01297 0.00108 0.00108 0.00008 0.00008 50 18 O 1S 0.00020 0.00245 0.00245 -0.00047 -0.00047 51 1PX -0.00869 -0.00891 -0.00891 0.00200 0.00200 52 1PY 0.00358 -0.00034 -0.00034 -0.00044 -0.00044 53 1PZ -0.01043 0.00234 -0.00234 -0.00145 0.00145 54 19 O 1S 0.00071 -0.00016 -0.00016 0.00016 0.00016 55 1PX -0.00429 0.00315 0.00315 -0.00109 -0.00109 56 1PY 0.00945 0.00253 0.00253 -0.00013 -0.00013 57 1PZ -0.01033 0.00045 -0.00045 -0.00072 0.00072 41 42 43 44 45 41 17 S 1S 1.27541 42 1PX -0.03020 0.67143 43 1PY 0.02694 -0.01902 0.66637 44 1PZ 0.00000 0.00000 0.00000 0.69525 45 1D 0 -0.01921 -0.06241 0.05825 0.00001 0.03073 46 1D+1 0.00000 0.00000 0.00000 -0.02963 0.00000 47 1D-1 0.00000 0.00000 -0.00001 0.02757 0.00000 48 1D+2 0.00088 0.08206 0.09267 0.00001 0.00324 49 1D-2 -0.00350 0.03020 -0.01680 0.00000 -0.04393 50 18 O 1S 0.10654 0.35203 0.09501 0.00000 -0.05160 51 1PX -0.45344 -0.55444 -0.25317 0.00000 0.10595 52 1PY -0.15826 -0.25039 0.33708 0.00000 -0.02644 53 1PZ 0.00000 0.00000 0.00000 0.43341 0.00000 54 19 O 1S 0.10625 -0.07077 -0.35892 -0.00002 -0.05202 55 1PX 0.13115 0.36766 -0.18711 -0.00001 0.03517 56 1PY 0.46087 -0.18877 -0.58420 -0.00005 -0.10494 57 1PZ 0.00002 -0.00001 -0.00005 0.43627 -0.00003 46 47 48 49 50 46 1D+1 0.06899 47 1D-1 -0.00523 0.06919 48 1D+2 0.00000 0.00000 0.10008 49 1D-2 0.00000 0.00000 -0.00110 0.11599 50 18 O 1S 0.00000 0.00000 0.06113 0.05625 1.87803 51 1PX 0.00000 0.00000 -0.13278 -0.20537 0.24603 52 1PY 0.00000 0.00001 -0.25364 0.20560 0.06855 53 1PZ 0.29569 0.05989 -0.00001 0.00000 0.00000 54 19 O 1S 0.00000 0.00001 -0.06848 0.04772 0.02953 55 1PX -0.00001 0.00001 -0.21262 -0.25215 -0.08304 56 1PY 0.00001 0.00003 -0.17489 0.16949 0.02669 57 1PZ -0.04021 -0.30042 -0.00002 0.00001 0.00000 51 52 53 54 55 51 1PX 1.39621 52 1PY -0.13303 1.78367 53 1PZ 0.00000 0.00000 1.81094 54 19 O 1S -0.03263 0.08051 0.00000 1.87739 55 1PX 0.14426 0.14090 0.00000 -0.05196 1.79686 56 1PY 0.09985 0.15740 0.00001 -0.25033 -0.10701 57 1PZ 0.00000 0.00001 -0.12732 -0.00001 -0.00001 56 57 56 1PY 1.38265 57 1PZ -0.00002 1.80843 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09441 2 1PX 0.00000 0.92798 3 1PY 0.00000 0.00000 0.96963 4 1PZ 0.00000 0.00000 0.00000 0.94514 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09441 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92798 7 1PY 0.00000 0.96963 8 1PZ 0.00000 0.00000 0.94514 9 3 C 1S 0.00000 0.00000 0.00000 1.14998 10 1PX 0.00000 0.00000 0.00000 0.00000 1.11777 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.10657 12 1PZ 0.00000 1.19023 13 4 C 1S 0.00000 0.00000 1.11500 14 1PX 0.00000 0.00000 0.00000 1.01126 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99918 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00178 17 5 C 1S 0.00000 1.11500 18 1PX 0.00000 0.00000 1.01126 19 1PY 0.00000 0.00000 0.00000 0.99917 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00179 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.14998 22 1PX 0.00000 1.11777 23 1PY 0.00000 0.00000 1.10656 24 1PZ 0.00000 0.00000 0.00000 1.19024 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.11967 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07606 27 1PY 0.00000 1.03867 28 1PZ 0.00000 0.00000 1.11394 29 8 C 1S 0.00000 0.00000 0.00000 1.11967 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07605 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.03867 32 1PZ 0.00000 1.11394 33 9 H 1S 0.00000 0.00000 0.80244 34 10 H 1S 0.00000 0.00000 0.00000 0.83625 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83625 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.80244 37 13 H 1S 0.00000 0.83453 38 14 H 1S 0.00000 0.00000 0.83453 39 15 H 1S 0.00000 0.00000 0.00000 0.83571 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83571 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.27541 42 1PX 0.00000 0.67143 43 1PY 0.00000 0.00000 0.66637 44 1PZ 0.00000 0.00000 0.00000 0.69525 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.03073 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.06899 47 1D-1 0.00000 0.06919 48 1D+2 0.00000 0.00000 0.10008 49 1D-2 0.00000 0.00000 0.00000 0.11599 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87803 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.39621 52 1PY 0.00000 1.78367 53 1PZ 0.00000 0.00000 1.81094 54 19 O 1S 0.00000 0.00000 0.00000 1.87739 55 1PX 0.00000 0.00000 0.00000 0.00000 1.79686 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.38265 57 1PZ 0.00000 1.80843 Gross orbital populations: 1 1 1 C 1S 1.09441 2 1PX 0.92798 3 1PY 0.96963 4 1PZ 0.94514 5 2 C 1S 1.09441 6 1PX 0.92798 7 1PY 0.96963 8 1PZ 0.94514 9 3 C 1S 1.14998 10 1PX 1.11777 11 1PY 1.10657 12 1PZ 1.19023 13 4 C 1S 1.11500 14 1PX 1.01126 15 1PY 0.99918 16 1PZ 1.00178 17 5 C 1S 1.11500 18 1PX 1.01126 19 1PY 0.99917 20 1PZ 1.00179 21 6 C 1S 1.14998 22 1PX 1.11777 23 1PY 1.10656 24 1PZ 1.19024 25 7 C 1S 1.11967 26 1PX 1.07606 27 1PY 1.03867 28 1PZ 1.11394 29 8 C 1S 1.11967 30 1PX 1.07605 31 1PY 1.03867 32 1PZ 1.11394 33 9 H 1S 0.80244 34 10 H 1S 0.83625 35 11 H 1S 0.83625 36 12 H 1S 0.80244 37 13 H 1S 0.83453 38 14 H 1S 0.83453 39 15 H 1S 0.83571 40 16 H 1S 0.83571 41 17 S 1S 1.27541 42 1PX 0.67143 43 1PY 0.66637 44 1PZ 0.69525 45 1D 0 0.03073 46 1D+1 0.06899 47 1D-1 0.06919 48 1D+2 0.10008 49 1D-2 0.11599 50 18 O 1S 1.87803 51 1PX 1.39621 52 1PY 1.78367 53 1PZ 1.81094 54 19 O 1S 1.87739 55 1PX 1.79686 56 1PY 1.38265 57 1PZ 1.80843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937159 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.564554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127215 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.127215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.564555 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.348335 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.348335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.802437 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836253 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.836253 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.802436 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.834528 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834528 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835708 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.693441 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.868854 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.865328 Mulliken charges: 1 1 C 0.062841 2 C 0.062841 3 C -0.564554 4 C -0.127215 5 C -0.127215 6 C -0.564555 7 C -0.348335 8 C -0.348335 9 H 0.197563 10 H 0.163747 11 H 0.163747 12 H 0.197564 13 H 0.165472 14 H 0.165472 15 H 0.164292 16 H 0.164292 17 S 2.306559 18 O -0.868854 19 O -0.865328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062841 2 C 0.062841 3 C -0.366991 4 C 0.036532 5 C 0.036532 6 C -0.366991 7 C -0.018571 8 C -0.018571 17 S 2.306559 18 O -0.868854 19 O -0.865328 APT charges: 1 1 C 0.149046 2 C 0.149046 3 C -0.748830 4 C -0.108203 5 C -0.108204 6 C -0.748832 7 C -0.464464 8 C -0.464464 9 H 0.215133 10 H 0.190320 11 H 0.190320 12 H 0.215133 13 H 0.180586 14 H 0.180586 15 H 0.215572 16 H 0.215572 17 S 3.093441 18 O -1.193141 19 O -1.158610 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149046 2 C 0.149046 3 C -0.533697 4 C 0.082117 5 C 0.082116 6 C -0.533699 7 C -0.068306 8 C -0.068306 17 S 3.093441 18 O -1.193141 19 O -1.158610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2101 Y= 2.2894 Z= 0.0002 Tot= 3.9428 N-N= 3.520782262274D+02 E-N=-6.317020768261D+02 KE=-3.463763420226D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207034 -1.069098 2 O -1.116184 -0.999027 3 O -1.068530 -0.890779 4 O -1.014399 -0.981652 5 O -0.990878 -0.996151 6 O -0.892523 -0.869126 7 O -0.889410 -0.900189 8 O -0.785575 -0.768984 9 O -0.728487 -0.674402 10 O -0.722241 -0.726465 11 O -0.651862 -0.632889 12 O -0.645699 -0.608384 13 O -0.607846 -0.572967 14 O -0.576404 -0.505922 15 O -0.560613 -0.489389 16 O -0.553308 -0.482542 17 O -0.532007 -0.408688 18 O -0.528330 -0.494770 19 O -0.517266 -0.508823 20 O -0.511081 -0.459816 21 O -0.473537 -0.449512 22 O -0.463339 -0.427758 23 O -0.450318 -0.389129 24 O -0.435916 -0.273443 25 O -0.430588 -0.308208 26 O -0.421470 -0.339371 27 O -0.412545 -0.348484 28 O -0.383129 -0.378146 29 O -0.360951 -0.364703 30 V -0.011326 -0.275763 31 V 0.009813 -0.280385 32 V 0.010975 -0.221893 33 V 0.050868 -0.257205 34 V 0.088343 -0.134105 35 V 0.091034 -0.210103 36 V 0.105621 -0.170186 37 V 0.115556 -0.211772 38 V 0.121777 -0.231212 39 V 0.133380 -0.082548 40 V 0.138258 -0.232092 41 V 0.140348 -0.149181 42 V 0.177019 -0.221963 43 V 0.188063 -0.244546 44 V 0.192661 -0.174401 45 V 0.196093 -0.209509 46 V 0.200430 -0.247177 47 V 0.205245 -0.253177 48 V 0.205287 -0.242457 49 V 0.206854 -0.234137 50 V 0.213439 -0.224245 51 V 0.216067 -0.265083 52 V 0.224732 -0.252697 53 V 0.304465 -0.126252 54 V 0.309264 -0.123163 55 V 0.314614 -0.118749 56 V 0.329041 -0.082287 57 V 0.349634 -0.042469 Total kinetic energy from orbitals=-3.463763420226D+01 Exact polarizability: 90.538 14.075 63.390 0.001 -0.002 97.369 Approx polarizability: 64.402 13.799 48.147 0.001 -0.002 72.996 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 --- -0.0682 -0.0478 -0.0031 3.1193 3.9369 4.6383 Low frequencies --- 86.9523 138.9746 174.7356 Diagonal vibrational polarizability: 41.1193214 31.2664714 36.1173792 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 -- 86.9521 138.9746 174.7356 Red. masses -- 3.7069 5.5090 10.2843 Frc consts -- 0.0165 0.0627 0.1850 IR Inten -- 0.5075 3.8642 0.1687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.01 -0.05 -0.04 0.00 -0.01 -0.02 -0.03 2 6 0.02 -0.04 0.01 -0.05 -0.04 0.00 0.01 0.02 -0.03 3 6 -0.01 0.07 0.02 -0.03 -0.13 0.00 0.01 0.06 0.05 4 6 -0.02 0.04 0.10 -0.03 -0.12 0.00 0.00 0.03 0.16 5 6 0.02 -0.04 0.10 -0.03 -0.12 0.00 0.00 -0.03 0.16 6 6 0.01 -0.07 0.02 -0.03 -0.13 0.00 -0.01 -0.06 0.05 7 6 -0.09 0.28 0.01 -0.13 0.22 -0.01 -0.08 0.00 -0.12 8 6 0.09 -0.28 0.01 -0.13 0.22 0.01 0.08 0.00 -0.12 9 1 -0.02 0.14 0.01 -0.03 -0.14 0.00 0.06 0.17 0.04 10 1 -0.04 0.08 0.15 -0.04 -0.12 0.00 0.02 0.07 0.21 11 1 0.04 -0.08 0.15 -0.04 -0.12 0.00 -0.02 -0.07 0.21 12 1 0.02 -0.14 0.01 -0.03 -0.14 0.00 -0.06 -0.17 0.04 13 1 -0.13 0.41 0.00 -0.18 0.38 -0.01 -0.07 0.06 -0.20 14 1 0.13 -0.41 0.00 -0.18 0.38 0.01 0.07 -0.06 -0.20 15 1 -0.12 0.36 0.01 -0.16 0.30 -0.01 -0.17 -0.05 -0.11 16 1 0.12 -0.36 0.01 -0.16 0.30 0.01 0.17 0.05 -0.11 17 16 0.00 0.00 -0.04 0.06 -0.04 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.02 0.00 0.19 0.00 0.00 0.00 -0.56 19 8 0.00 0.00 -0.14 0.31 -0.09 0.00 0.00 0.00 0.48 4 5 6 A A A Frequencies -- 237.7715 291.7774 345.4998 Red. masses -- 4.1440 2.7615 4.3346 Frc consts -- 0.1380 0.1385 0.3049 IR Inten -- 12.3585 2.8343 32.9301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.00 -0.04 0.01 0.00 0.04 -0.03 -0.16 2 6 -0.06 0.10 0.00 -0.04 0.01 0.00 -0.04 0.03 -0.16 3 6 -0.06 0.02 -0.01 -0.02 -0.01 0.01 -0.04 0.10 -0.10 4 6 0.25 -0.03 0.00 0.00 -0.01 0.00 -0.07 0.07 0.06 5 6 0.25 -0.03 0.00 0.00 -0.01 0.00 0.07 -0.07 0.06 6 6 -0.06 0.02 0.01 -0.02 -0.01 -0.01 0.04 -0.10 -0.10 7 6 -0.04 -0.12 -0.05 0.13 0.02 0.22 0.16 0.05 0.00 8 6 -0.04 -0.12 0.05 0.13 0.02 -0.22 -0.16 -0.05 0.00 9 1 -0.09 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.24 -0.10 10 1 0.50 -0.08 0.00 0.02 -0.02 0.00 -0.17 0.15 0.15 11 1 0.50 -0.08 0.00 0.02 -0.02 0.00 0.17 -0.15 0.15 12 1 -0.09 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.24 -0.10 13 1 0.00 -0.17 -0.10 0.04 0.00 0.47 0.06 0.13 0.22 14 1 0.00 -0.17 0.10 0.04 0.00 -0.47 -0.06 -0.13 0.22 15 1 -0.06 -0.25 -0.05 0.39 0.08 0.21 0.39 0.05 -0.01 16 1 -0.06 -0.25 0.05 0.39 0.08 -0.21 -0.39 -0.05 -0.01 17 16 -0.07 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.00 -0.07 18 8 -0.12 0.18 0.00 -0.08 0.07 0.00 0.00 0.00 0.19 19 8 0.09 -0.04 0.00 0.01 -0.04 0.00 0.00 0.00 0.21 7 8 9 A A A Frequencies -- 364.3566 393.0155 401.8002 Red. masses -- 9.4115 2.4938 6.0994 Frc consts -- 0.7361 0.2269 0.5802 IR Inten -- 33.2138 2.4842 17.0915 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.24 0.01 -0.04 -0.03 -0.06 0.18 0.06 0.00 2 6 0.11 -0.24 -0.01 0.04 0.03 -0.06 0.18 0.06 0.00 3 6 0.06 -0.13 -0.05 0.08 0.02 -0.02 0.14 0.02 -0.03 4 6 0.10 -0.15 0.00 0.21 -0.02 0.02 -0.11 0.07 0.00 5 6 0.10 -0.15 0.00 -0.21 0.02 0.02 -0.11 0.07 0.00 6 6 0.06 -0.13 0.05 -0.08 -0.02 -0.02 0.14 0.02 0.03 7 6 0.01 0.06 -0.02 0.04 0.02 0.07 0.11 0.03 -0.12 8 6 0.01 0.06 0.02 -0.04 -0.02 0.07 0.11 0.03 0.12 9 1 0.06 -0.14 -0.05 0.10 0.01 -0.02 0.23 0.08 -0.01 10 1 0.18 -0.15 0.02 0.54 -0.05 0.05 -0.37 0.12 0.00 11 1 0.18 -0.15 -0.02 -0.54 0.05 0.05 -0.37 0.12 0.00 12 1 0.06 -0.14 0.05 -0.10 -0.01 -0.02 0.23 0.08 0.01 13 1 0.01 0.07 -0.04 -0.03 0.04 0.25 0.15 0.06 -0.27 14 1 0.01 0.07 0.04 0.03 -0.04 0.25 0.15 0.06 0.27 15 1 -0.09 0.30 -0.02 0.23 0.06 0.06 -0.02 -0.04 -0.12 16 1 -0.09 0.30 0.02 -0.23 -0.06 0.06 -0.02 -0.04 0.12 17 16 0.03 0.07 0.00 0.00 0.00 0.00 -0.11 -0.15 0.00 18 8 -0.05 0.35 0.00 0.00 0.00 -0.04 -0.23 0.18 0.00 19 8 -0.45 0.19 0.00 0.00 0.00 -0.02 -0.01 -0.20 0.00 10 11 12 A A A Frequencies -- 438.6626 463.4934 544.3252 Red. masses -- 5.3440 2.4123 2.0605 Frc consts -- 0.6059 0.3053 0.3597 IR Inten -- 107.6458 18.5313 40.0203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.19 -0.05 0.17 0.00 0.03 -0.11 0.01 2 6 0.02 0.06 0.19 -0.05 0.17 0.00 -0.03 0.11 0.01 3 6 -0.03 0.06 -0.07 0.03 -0.08 0.00 -0.04 0.08 -0.01 4 6 0.09 0.03 -0.07 -0.05 -0.07 0.00 0.00 0.05 -0.09 5 6 -0.09 -0.03 -0.07 -0.05 -0.07 0.00 0.00 -0.05 -0.09 6 6 0.03 -0.06 -0.07 0.03 -0.08 0.00 0.04 -0.08 -0.01 7 6 -0.16 -0.03 0.05 0.01 -0.03 0.00 -0.01 0.01 0.00 8 6 0.16 0.03 0.05 0.01 -0.03 0.00 0.01 -0.01 0.00 9 1 -0.29 0.11 -0.12 0.02 -0.13 0.01 -0.03 -0.04 0.01 10 1 0.23 0.03 -0.03 -0.18 -0.05 0.00 0.02 0.08 -0.05 11 1 -0.23 -0.03 -0.03 -0.18 -0.05 0.00 -0.02 -0.08 -0.05 12 1 0.29 -0.11 -0.12 0.02 -0.13 -0.01 0.03 0.04 0.01 13 1 -0.13 0.12 -0.15 -0.08 0.28 0.00 -0.15 0.52 -0.03 14 1 0.13 -0.12 -0.15 -0.08 0.28 0.00 0.15 -0.52 -0.03 15 1 -0.33 -0.18 0.06 0.15 -0.53 0.00 0.08 -0.38 0.00 16 1 0.33 0.18 0.06 0.15 -0.53 0.00 -0.08 0.38 0.00 17 16 0.00 0.00 -0.23 0.06 -0.01 0.00 0.00 0.00 0.10 18 8 0.00 0.00 0.15 0.06 0.06 0.00 0.00 0.00 -0.02 19 8 0.00 0.00 0.17 -0.08 0.03 0.00 0.00 0.00 -0.02 13 14 15 A A A Frequencies -- 557.3632 574.3189 627.1175 Red. masses -- 3.3262 5.0019 1.6043 Frc consts -- 0.6088 0.9721 0.3717 IR Inten -- 2.1940 137.9387 3.6027 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.01 -0.09 0.04 -0.01 0.01 -0.11 0.00 2 6 -0.17 -0.01 0.01 -0.09 0.04 0.01 0.01 -0.11 0.00 3 6 -0.15 -0.06 0.06 -0.05 0.08 0.10 -0.01 0.05 0.05 4 6 0.09 -0.09 0.07 -0.01 0.11 0.01 0.02 0.09 0.00 5 6 -0.09 0.09 0.07 -0.01 0.11 -0.01 0.02 0.09 0.00 6 6 0.15 0.06 0.06 -0.05 0.08 -0.10 -0.01 0.05 -0.05 7 6 0.10 0.04 -0.11 -0.06 -0.02 0.03 -0.02 0.00 0.01 8 6 -0.10 -0.04 -0.11 -0.06 -0.02 -0.03 -0.02 0.00 -0.01 9 1 -0.21 -0.04 0.04 -0.09 0.11 0.09 -0.01 0.11 0.04 10 1 0.34 -0.19 0.01 0.03 0.07 -0.03 0.13 0.04 -0.03 11 1 -0.34 0.19 0.01 0.03 0.07 0.03 0.13 0.04 0.03 12 1 0.21 0.04 0.04 -0.09 0.11 -0.09 -0.01 0.11 -0.04 13 1 0.13 0.19 -0.33 0.06 -0.45 0.07 -0.18 0.50 0.02 14 1 -0.13 -0.19 -0.33 0.06 -0.45 -0.07 -0.18 0.50 -0.02 15 1 -0.07 -0.12 -0.10 -0.14 0.36 0.02 0.10 -0.39 0.01 16 1 0.07 0.12 -0.10 -0.14 0.36 -0.02 0.10 -0.39 -0.01 17 16 0.00 0.00 -0.02 0.18 -0.17 0.00 0.01 -0.03 0.00 18 8 0.00 0.00 0.04 0.12 0.16 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 -0.15 -0.14 0.00 -0.01 -0.03 0.00 16 17 18 A A A Frequencies -- 651.6953 742.9561 753.8244 Red. masses -- 1.6738 3.1228 4.3457 Frc consts -- 0.4188 1.0156 1.4550 IR Inten -- 16.9373 63.5566 10.0678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.02 -0.06 -0.01 0.01 -0.07 0.33 0.03 2 6 0.04 -0.06 -0.02 -0.06 -0.01 -0.01 0.07 -0.33 0.03 3 6 0.06 -0.09 0.02 0.13 -0.10 0.19 -0.07 0.10 -0.07 4 6 -0.03 -0.06 0.05 0.09 0.08 0.01 0.02 0.08 -0.03 5 6 0.03 0.06 0.05 0.09 0.08 -0.01 -0.02 -0.08 -0.03 6 6 -0.06 0.09 0.02 0.13 -0.10 -0.19 0.07 -0.10 -0.07 7 6 -0.01 -0.01 0.01 -0.06 -0.02 0.03 0.02 -0.02 0.00 8 6 0.01 0.01 0.01 -0.06 -0.02 -0.03 -0.02 0.02 0.00 9 1 0.09 -0.05 0.02 0.26 -0.20 0.22 -0.13 0.20 -0.08 10 1 -0.13 -0.10 -0.02 -0.44 0.04 -0.16 0.30 0.13 0.10 11 1 0.13 0.10 -0.02 -0.44 0.04 0.16 -0.30 -0.13 0.10 12 1 -0.09 0.05 0.02 0.26 -0.20 -0.22 0.13 -0.20 -0.08 13 1 -0.15 0.39 0.08 -0.04 -0.11 0.01 0.07 -0.04 -0.12 14 1 0.15 -0.39 0.08 -0.04 -0.11 -0.01 -0.07 0.04 -0.12 15 1 0.20 -0.46 0.01 -0.12 0.03 0.03 0.00 -0.39 0.00 16 1 -0.20 0.46 0.01 -0.12 0.03 -0.03 0.00 0.39 0.00 17 16 0.00 0.00 -0.06 -0.04 0.04 0.00 0.00 0.00 0.07 18 8 0.00 0.00 0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 840.7571 851.3136 864.2166 Red. masses -- 2.3403 4.8200 1.5263 Frc consts -- 0.9747 2.0581 0.6716 IR Inten -- 17.1025 63.9318 17.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.11 0.07 0.06 0.00 0.00 0.02 0.08 2 6 0.01 0.02 0.11 -0.07 -0.06 0.00 0.00 0.02 -0.08 3 6 -0.04 -0.06 0.14 0.11 0.02 0.26 0.05 -0.02 0.01 4 6 -0.08 0.03 0.00 0.05 0.20 -0.12 -0.08 0.02 0.00 5 6 -0.08 0.03 0.00 -0.05 -0.20 -0.12 -0.08 0.02 0.00 6 6 -0.04 -0.06 -0.14 -0.11 -0.02 0.26 0.05 -0.02 -0.01 7 6 0.07 0.02 -0.11 0.09 0.03 -0.03 -0.02 -0.01 0.08 8 6 0.07 0.02 0.11 -0.09 -0.03 -0.03 -0.02 -0.01 -0.08 9 1 -0.10 -0.18 0.14 0.32 -0.21 0.31 0.27 -0.04 0.05 10 1 0.47 -0.18 -0.12 -0.04 0.23 -0.08 0.51 -0.10 0.00 11 1 0.47 -0.18 0.12 0.04 -0.23 -0.08 0.51 -0.10 0.00 12 1 -0.10 -0.18 -0.14 -0.32 0.21 0.31 0.27 -0.04 -0.05 13 1 0.03 -0.03 0.06 0.12 0.02 -0.12 0.06 -0.02 -0.16 14 1 0.03 -0.03 -0.06 -0.12 -0.02 -0.12 0.06 -0.02 0.16 15 1 0.29 0.11 -0.11 0.05 -0.03 -0.04 -0.30 -0.07 0.08 16 1 0.29 0.11 0.11 -0.05 0.03 -0.04 -0.30 -0.07 -0.08 17 16 -0.01 0.01 0.00 0.00 0.00 -0.10 -0.01 0.00 0.00 18 8 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 924.9721 950.2399 956.4808 Red. masses -- 1.6532 1.5712 1.6204 Frc consts -- 0.8334 0.8359 0.8734 IR Inten -- 0.8959 1.8626 2.5704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.01 -0.02 0.00 2 6 0.03 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.02 0.00 3 6 -0.08 0.01 0.08 0.09 0.02 -0.07 0.05 -0.01 -0.03 4 6 -0.07 0.01 -0.02 -0.02 0.01 0.00 -0.14 0.02 0.01 5 6 0.07 -0.01 -0.02 -0.02 0.01 0.00 0.14 -0.02 0.01 6 6 0.08 -0.01 0.08 0.09 0.02 0.07 -0.05 0.01 -0.03 7 6 -0.07 -0.02 -0.06 -0.09 -0.03 -0.06 0.03 0.01 0.04 8 6 0.07 0.02 -0.06 -0.09 -0.03 0.06 -0.03 -0.01 0.04 9 1 -0.16 0.00 0.06 0.32 0.00 -0.01 0.24 -0.04 0.01 10 1 0.37 -0.14 -0.10 0.15 0.06 0.09 0.56 -0.09 0.04 11 1 -0.37 0.14 -0.10 0.15 0.06 -0.09 -0.56 0.09 0.04 12 1 0.16 0.00 0.06 0.32 0.00 0.01 -0.24 0.04 0.01 13 1 -0.18 -0.07 0.36 -0.21 -0.08 0.40 0.09 0.05 -0.19 14 1 0.18 0.07 0.36 -0.21 -0.08 -0.40 -0.09 -0.05 -0.19 15 1 0.32 0.09 -0.05 0.34 0.10 -0.05 -0.20 -0.04 0.04 16 1 -0.32 -0.09 -0.05 0.34 0.10 0.05 0.20 0.04 0.04 17 16 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1031.1183 1032.4817 1037.2561 Red. masses -- 1.3636 5.9139 1.3626 Frc consts -- 0.8542 3.7144 0.8637 IR Inten -- 0.1535 326.5196 69.9326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 2 6 -0.01 0.04 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 3 6 -0.01 0.00 -0.01 -0.05 -0.03 -0.07 0.01 -0.01 0.01 4 6 0.00 0.00 0.01 0.02 0.07 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.02 0.07 0.02 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.03 0.07 0.01 -0.01 -0.01 7 6 -0.04 0.11 0.00 0.04 -0.01 0.00 -0.03 0.11 0.00 8 6 0.04 -0.11 0.00 0.04 -0.01 0.00 -0.03 0.11 0.00 9 1 0.01 -0.09 0.01 0.02 -0.57 0.01 -0.03 0.11 -0.02 10 1 0.00 0.02 0.03 -0.03 0.05 -0.06 0.01 -0.02 -0.02 11 1 0.00 -0.02 0.03 -0.03 0.05 0.06 0.01 -0.02 0.02 12 1 -0.01 0.09 0.01 0.02 -0.57 -0.01 -0.03 0.11 0.02 13 1 0.14 -0.47 0.01 0.03 0.09 -0.09 0.14 -0.46 0.00 14 1 -0.14 0.47 0.01 0.03 0.09 0.09 0.14 -0.46 0.00 15 1 0.14 -0.47 0.00 -0.05 0.06 0.00 0.14 -0.47 0.00 16 1 -0.14 0.47 0.00 -0.05 0.06 0.00 0.14 -0.47 0.00 17 16 0.00 0.00 0.00 -0.14 0.13 0.00 -0.01 0.01 0.00 18 8 0.00 0.00 0.00 0.33 0.08 0.00 0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.07 -0.33 0.00 0.00 -0.03 0.00 28 29 30 A A A Frequencies -- 1057.6687 1073.6520 1106.3451 Red. masses -- 1.2849 1.4575 1.8265 Frc consts -- 0.8469 0.9899 1.3172 IR Inten -- 10.8767 266.1670 20.5224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.01 -0.02 2 6 0.01 0.01 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.02 3 6 0.02 0.06 0.06 0.05 -0.01 0.05 -0.06 0.09 0.09 4 6 0.00 -0.05 -0.03 -0.01 -0.06 0.02 0.00 -0.12 0.01 5 6 0.00 0.05 -0.03 -0.01 -0.06 -0.02 0.00 -0.12 -0.01 6 6 -0.02 -0.06 0.06 0.05 -0.01 -0.05 -0.06 0.09 -0.09 7 6 0.01 0.02 0.02 0.00 -0.02 0.00 0.02 0.01 -0.01 8 6 -0.01 -0.02 0.02 0.00 -0.02 0.00 0.02 0.01 0.01 9 1 0.03 0.54 -0.02 -0.11 0.65 -0.08 0.48 -0.01 0.20 10 1 -0.05 -0.26 -0.31 0.02 -0.13 -0.06 -0.05 0.19 0.38 11 1 0.05 0.26 -0.31 0.02 -0.13 0.06 -0.05 0.19 -0.38 12 1 -0.03 -0.54 -0.02 -0.11 0.65 0.08 0.48 -0.01 -0.20 13 1 0.06 -0.05 -0.08 -0.03 0.07 0.01 0.05 0.02 -0.09 14 1 -0.06 0.05 -0.08 -0.03 0.07 -0.01 0.05 0.02 0.09 15 1 -0.07 -0.08 0.02 -0.02 0.10 0.00 0.02 -0.03 -0.01 16 1 0.07 0.08 0.02 -0.02 0.10 0.00 0.02 -0.03 0.01 17 16 0.00 0.00 0.00 -0.05 0.03 0.00 -0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.08 0.02 0.00 0.04 0.01 0.00 19 8 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1113.3226 1121.7601 1168.2801 Red. masses -- 1.5632 1.3499 2.3327 Frc consts -- 1.1416 1.0008 1.8758 IR Inten -- 2.5401 59.8285 24.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.03 -0.01 -0.04 0.13 0.03 0.15 2 6 -0.03 0.01 0.02 -0.03 -0.01 0.04 -0.13 -0.03 0.15 3 6 0.11 -0.08 0.00 0.09 -0.01 0.02 0.07 0.04 -0.07 4 6 -0.02 0.05 -0.01 -0.02 -0.01 0.00 -0.01 -0.05 -0.02 5 6 0.02 -0.05 -0.01 -0.02 -0.01 0.00 0.01 0.05 -0.02 6 6 -0.11 0.08 0.00 0.09 -0.01 -0.02 -0.07 -0.04 -0.07 7 6 0.01 0.01 -0.03 0.00 0.00 0.01 -0.02 0.00 -0.09 8 6 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.02 0.00 -0.09 9 1 -0.57 0.27 -0.17 -0.37 -0.08 -0.06 0.45 0.22 0.00 10 1 0.08 0.13 0.12 0.12 0.33 0.45 0.01 0.04 0.08 11 1 -0.08 -0.13 0.12 0.12 0.33 -0.45 -0.01 -0.04 0.08 12 1 0.57 -0.27 -0.17 -0.37 -0.08 0.06 -0.45 -0.22 0.00 13 1 0.02 0.01 -0.02 0.00 0.00 -0.02 -0.08 -0.03 0.20 14 1 -0.02 -0.01 -0.02 0.00 0.00 0.02 0.08 0.03 0.20 15 1 0.11 0.00 -0.03 -0.08 -0.01 0.01 0.35 0.10 -0.08 16 1 -0.11 0.00 -0.03 -0.08 -0.01 -0.01 -0.35 -0.10 -0.08 17 16 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.00 0.01 18 8 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1168.8898 1210.0406 1226.9849 Red. masses -- 7.2877 1.8785 2.5672 Frc consts -- 5.8666 1.6206 2.2771 IR Inten -- 387.7321 4.9373 282.4076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 -0.02 -0.02 -0.03 -0.02 -0.05 2 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.03 -0.02 0.05 3 6 -0.02 0.10 0.03 -0.10 -0.15 0.01 0.12 0.19 0.02 4 6 0.00 -0.09 0.00 0.02 0.06 -0.03 -0.03 -0.09 -0.02 5 6 0.00 -0.09 0.00 -0.02 -0.06 -0.03 -0.03 -0.09 0.02 6 6 -0.02 0.10 -0.03 0.10 0.15 0.01 0.12 0.19 -0.02 7 6 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 8 6 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 9 1 0.21 0.03 0.08 0.33 0.48 0.00 -0.27 -0.36 0.02 10 1 -0.08 -0.37 -0.37 0.04 0.22 0.21 -0.03 -0.32 -0.32 11 1 -0.08 -0.37 0.37 -0.04 -0.22 0.21 -0.03 -0.32 0.32 12 1 0.21 0.03 -0.08 -0.33 -0.48 0.00 -0.27 -0.36 -0.02 13 1 -0.03 0.04 0.02 -0.05 0.00 0.09 -0.04 0.00 0.05 14 1 -0.03 0.04 -0.02 0.05 0.00 0.09 -0.04 0.00 -0.05 15 1 0.00 0.04 0.00 -0.11 -0.05 0.02 -0.11 -0.06 0.01 16 1 0.00 0.04 0.00 0.11 0.05 0.02 -0.11 -0.06 -0.01 17 16 0.20 0.22 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 18 8 -0.29 -0.09 0.00 0.00 0.00 0.00 0.04 0.02 0.00 19 8 -0.07 -0.33 0.00 0.00 0.00 -0.01 0.02 0.04 0.00 37 38 39 A A A Frequencies -- 1271.2976 1277.5801 1321.9997 Red. masses -- 3.1958 2.0803 1.1154 Frc consts -- 3.0432 2.0006 1.1485 IR Inten -- 5.9191 1.7352 12.6729 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 0.22 -0.02 0.00 -0.03 0.04 0.01 -0.01 2 6 0.16 0.04 -0.22 0.02 0.00 -0.03 -0.04 -0.01 -0.01 3 6 -0.05 0.02 0.11 0.01 0.06 0.07 0.02 0.01 0.00 4 6 -0.01 -0.04 0.01 -0.03 -0.17 -0.09 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.01 0.03 0.17 -0.09 0.00 0.00 0.00 6 6 -0.05 0.02 -0.11 -0.01 -0.06 0.07 -0.02 -0.01 0.00 7 6 -0.05 -0.01 -0.04 0.01 0.00 0.01 0.04 0.01 -0.03 8 6 -0.05 -0.01 0.04 -0.01 0.00 0.01 -0.04 -0.01 -0.03 9 1 -0.37 -0.17 0.04 -0.05 0.03 0.04 -0.05 -0.03 -0.01 10 1 -0.02 0.03 0.10 0.05 0.37 0.55 0.00 -0.02 -0.03 11 1 -0.02 0.03 -0.10 -0.05 -0.37 0.55 0.00 0.02 -0.03 12 1 -0.37 -0.17 -0.04 0.05 -0.03 0.04 0.05 0.03 -0.01 13 1 -0.17 -0.04 0.44 0.01 -0.01 -0.01 -0.14 -0.04 0.48 14 1 -0.17 -0.04 -0.44 -0.01 0.01 -0.01 0.14 0.04 0.48 15 1 0.01 -0.01 0.00 -0.07 -0.02 0.01 -0.47 -0.14 0.00 16 1 0.01 -0.01 0.00 0.07 0.02 0.01 0.47 0.14 0.00 17 16 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1339.2243 1687.8762 1813.8609 Red. masses -- 1.1729 8.1621 9.7933 Frc consts -- 1.2394 13.7004 18.9840 IR Inten -- 29.1587 0.0318 0.3535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.01 0.40 0.12 -0.26 2 6 0.00 0.00 -0.06 0.00 0.00 0.01 -0.40 -0.12 -0.26 3 6 0.01 0.01 0.01 0.01 0.02 -0.04 0.03 0.01 0.00 4 6 0.00 -0.01 0.00 0.00 0.03 0.57 0.00 0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 -0.57 0.00 -0.01 0.00 6 6 0.01 0.01 -0.01 0.01 0.02 0.04 -0.03 -0.01 0.00 7 6 -0.05 -0.02 0.03 0.00 0.00 0.00 -0.31 -0.09 0.24 8 6 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.31 0.09 0.24 9 1 -0.09 -0.04 -0.01 -0.06 -0.21 0.03 -0.06 -0.01 0.01 10 1 0.00 -0.01 -0.01 -0.04 -0.32 0.15 0.00 0.00 -0.01 11 1 0.00 -0.01 0.01 -0.04 -0.32 -0.15 0.00 0.00 -0.01 12 1 -0.09 -0.04 0.01 -0.06 -0.21 -0.03 0.06 0.01 0.01 13 1 0.12 0.04 -0.45 0.00 0.00 -0.01 -0.19 -0.06 -0.08 14 1 0.12 0.04 0.45 0.00 0.00 0.01 0.19 0.06 -0.08 15 1 0.50 0.15 0.00 0.00 0.00 0.00 0.03 0.01 0.22 16 1 0.50 0.15 0.00 0.00 0.00 0.00 -0.03 -0.01 0.22 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1827.4221 2725.1465 2727.8773 Red. masses -- 10.0556 1.0940 1.0950 Frc consts -- 19.7850 4.7869 4.8006 IR Inten -- 4.6052 44.4804 44.2747 Atom AN X Y Z X Y Z X Y Z 1 6 0.37 0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.37 0.11 0.34 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 -0.29 -0.09 0.23 0.04 0.01 0.05 -0.04 -0.01 -0.05 8 6 -0.29 -0.09 -0.23 -0.04 -0.01 0.05 -0.04 -0.01 0.05 9 1 0.05 0.02 0.04 -0.02 0.01 0.08 -0.02 0.01 0.08 10 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 12 1 0.05 0.02 -0.04 0.02 -0.01 0.08 -0.02 0.01 -0.08 13 1 -0.18 -0.06 -0.06 -0.48 -0.14 -0.14 0.46 0.14 0.14 14 1 -0.18 -0.06 0.06 0.48 0.14 -0.14 0.46 0.14 -0.14 15 1 -0.02 0.00 0.21 0.00 0.00 -0.47 0.00 0.00 0.49 16 1 -0.02 0.00 -0.21 0.00 0.00 -0.47 0.00 0.00 -0.49 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.7322 2746.8147 2767.8073 Red. masses -- 1.0697 1.0727 1.0734 Frc consts -- 4.7447 4.7685 4.8449 IR Inten -- 244.1605 26.6251 129.4314 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.04 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.04 0.04 6 6 -0.01 0.01 -0.05 0.01 -0.01 0.05 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.13 0.09 0.68 -0.13 0.09 0.67 0.01 -0.01 -0.06 10 1 0.01 0.04 -0.04 0.02 0.10 -0.08 0.10 0.54 -0.44 11 1 -0.01 -0.04 -0.04 0.02 0.10 0.08 -0.10 -0.54 -0.44 12 1 0.13 -0.09 0.68 -0.13 0.09 -0.67 -0.01 0.01 -0.06 13 1 0.08 0.02 0.03 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 14 1 -0.08 -0.02 0.03 -0.09 -0.03 0.03 0.02 0.01 -0.01 15 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2779.4882 2782.1104 2790.3805 Red. masses -- 1.0846 1.0554 1.0566 Frc consts -- 4.9368 4.8129 4.8473 IR Inten -- 166.6922 226.1518 98.7016 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 5 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 -0.01 0.00 0.01 0.03 0.01 -0.03 0.03 0.01 -0.03 8 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 0.03 0.01 0.03 9 1 0.02 -0.02 -0.11 -0.01 0.01 0.04 0.02 -0.01 -0.08 10 1 0.10 0.52 -0.42 0.00 -0.02 0.01 0.02 0.12 -0.09 11 1 0.10 0.52 0.42 0.00 0.02 0.01 0.02 0.12 0.09 12 1 0.02 -0.02 0.11 0.01 -0.01 0.04 0.02 -0.01 0.08 13 1 0.11 0.03 0.04 -0.42 -0.13 -0.16 -0.43 -0.13 -0.16 14 1 0.11 0.03 -0.04 0.42 0.13 -0.16 -0.43 -0.13 0.16 15 1 -0.01 0.00 -0.12 0.03 0.01 0.52 0.03 0.01 0.49 16 1 -0.01 0.00 0.12 -0.03 -0.01 0.52 0.03 0.01 -0.49 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1130.889751783.150811852.87863 X 0.99903 0.04405 0.00001 Y -0.04405 0.99903 -0.00004 Z -0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07659 0.04857 0.04675 Rotational constants (GHZ): 1.59586 1.01211 0.97402 Zero-point vibrational energy 353658.2 (Joules/Mol) 84.52634 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.10 199.95 251.41 342.10 419.80 (Kelvin) 497.10 524.23 565.46 578.10 631.14 666.86 783.16 801.92 826.32 902.28 937.64 1068.95 1084.58 1209.66 1224.85 1243.41 1330.83 1367.18 1376.16 1483.55 1485.51 1492.38 1521.75 1544.74 1591.78 1601.82 1613.96 1680.89 1681.77 1740.98 1765.36 1829.11 1838.15 1902.06 1926.84 2428.47 2609.74 2629.25 3920.87 3924.80 3947.61 3952.05 3982.25 3999.06 4002.83 4014.73 Zero-point correction= 0.134701 (Hartree/Particle) Thermal correction to Energy= 0.144051 Thermal correction to Enthalpy= 0.144995 Thermal correction to Gibbs Free Energy= 0.100532 Sum of electronic and zero-point Energies= 0.111600 Sum of electronic and thermal Energies= 0.120950 Sum of electronic and thermal Enthalpies= 0.121894 Sum of electronic and thermal Free Energies= 0.077431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.393 37.725 93.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.703 Vibrational 88.616 31.764 22.612 Vibration 1 0.601 1.958 3.728 Vibration 2 0.615 1.914 2.818 Vibration 3 0.627 1.874 2.384 Vibration 4 0.656 1.783 1.819 Vibration 5 0.687 1.689 1.464 Vibration 6 0.724 1.584 1.187 Vibration 7 0.738 1.546 1.103 Vibration 8 0.760 1.485 0.989 Vibration 9 0.767 1.466 0.956 Vibration 10 0.799 1.386 0.831 Vibration 11 0.821 1.331 0.756 Vibration 12 0.899 1.152 0.556 Vibration 13 0.913 1.124 0.529 Vibration 14 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.573650D-46 -46.241353 -106.474650 Total V=0 0.520971D+16 15.716814 36.189301 Vib (Bot) 0.968409D-60 -60.013941 -138.187207 Vib (Bot) 1 0.236581D+01 0.373980 0.861122 Vib (Bot) 2 0.146352D+01 0.165398 0.380843 Vib (Bot) 3 0.115152D+01 0.061270 0.141079 Vib (Bot) 4 0.825495D+00 -0.083286 -0.191772 Vib (Bot) 5 0.654772D+00 -0.183910 -0.423469 Vib (Bot) 6 0.535560D+00 -0.271192 -0.624442 Vib (Bot) 7 0.501588D+00 -0.299653 -0.689977 Vib (Bot) 8 0.455816D+00 -0.341210 -0.785666 Vib (Bot) 9 0.443009D+00 -0.353587 -0.814164 Vib (Bot) 10 0.394506D+00 -0.403946 -0.930121 Vib (Bot) 11 0.365908D+00 -0.436629 -1.005374 Vib (Bot) 12 0.289875D+00 -0.537790 -1.238306 Vib (Bot) 13 0.279569D+00 -0.553511 -1.274507 Vib (Bot) 14 0.266835D+00 -0.573758 -1.321126 Vib (V=0) 0.879479D+02 1.944225 4.476745 Vib (V=0) 1 0.291807D+01 0.465096 1.070923 Vib (V=0) 2 0.204657D+01 0.311027 0.716166 Vib (V=0) 3 0.175538D+01 0.244372 0.562687 Vib (V=0) 4 0.146511D+01 0.165871 0.381932 Vib (V=0) 5 0.132385D+01 0.121838 0.280543 Vib (V=0) 6 0.123268D+01 0.090852 0.209193 Vib (V=0) 7 0.120823D+01 0.082150 0.189157 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116802D+01 0.067452 0.155314 Vib (V=0) 10 0.113689D+01 0.055720 0.128301 Vib (V=0) 11 0.111959D+01 0.049058 0.112960 Vib (V=0) 12 0.107795D+01 0.032599 0.075062 Vib (V=0) 13 0.107285D+01 0.030540 0.070320 Vib (V=0) 14 0.106675D+01 0.028061 0.064613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.691949D+06 5.840074 13.447267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118318 -0.000027663 -0.000076035 2 6 0.000118296 -0.000027464 0.000076354 3 6 0.000010420 -0.000011360 0.000000096 4 6 0.000001846 -0.000002332 0.000000012 5 6 0.000002061 -0.000002401 -0.000000144 6 6 0.000010070 -0.000011306 -0.000000620 7 6 -0.000087691 0.000028708 0.000077622 8 6 -0.000087498 0.000028574 -0.000077432 9 1 0.000000734 -0.000000760 -0.000000117 10 1 -0.000000067 -0.000000334 0.000000084 11 1 -0.000000089 -0.000000363 0.000000005 12 1 0.000000701 -0.000000675 0.000000252 13 1 -0.000031763 0.000008247 0.000000338 14 1 -0.000031937 0.000008296 -0.000000269 15 1 -0.000005832 0.000002034 0.000012726 16 1 -0.000005834 0.000002012 -0.000012981 17 16 -0.000040562 -0.000046980 0.000000177 18 8 0.000066254 -0.000012577 -0.000000039 19 8 -0.000037427 0.000066346 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118318 RMS 0.000039157 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159085 RMS 0.000023933 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 --- 0.00421 0.01004 0.01074 0.01384 0.01683 Eigenvalues --- 0.01831 0.02013 0.02202 0.02358 0.02728 Eigenvalues --- 0.03382 0.03510 0.03680 0.04393 0.04451 Eigenvalues --- 0.04531 0.06410 0.07359 0.08403 0.08404 Eigenvalues --- 0.08519 0.09098 0.09250 0.09272 0.09955 Eigenvalues --- 0.10318 0.10379 0.10631 0.12415 0.13872 Eigenvalues --- 0.15463 0.16004 0.20073 0.24120 0.25707 Eigenvalues --- 0.26403 0.26846 0.26848 0.26945 0.27972 Eigenvalues --- 0.28109 0.28531 0.31544 0.32383 0.32823 Eigenvalues --- 0.41760 0.46844 0.52220 0.61130 0.78245 Eigenvalues --- 0.78664 Angle between quadratic step and forces= 71.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028297 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83339 -0.00001 0.00000 0.00000 0.00000 2.83339 R2 2.87407 -0.00001 0.00000 -0.00002 -0.00002 2.87406 R3 2.51412 -0.00016 0.00000 -0.00020 -0.00020 2.51392 R4 2.87408 -0.00001 0.00000 -0.00002 -0.00002 2.87406 R5 2.51412 -0.00016 0.00000 -0.00020 -0.00020 2.51392 R6 2.85521 0.00000 0.00000 0.00004 0.00004 2.85525 R7 2.06922 0.00000 0.00000 0.00000 0.00000 2.06921 R8 3.47054 0.00000 0.00000 -0.00002 -0.00002 3.47052 R9 2.55311 -0.00001 0.00000 0.00001 0.00001 2.55311 R10 2.03425 0.00000 0.00000 0.00000 0.00000 2.03424 R11 2.85521 -0.00001 0.00000 0.00004 0.00004 2.85525 R12 2.03425 0.00000 0.00000 0.00000 0.00000 2.03424 R13 2.06922 0.00000 0.00000 0.00000 0.00000 2.06921 R14 3.47054 0.00000 0.00000 -0.00002 -0.00002 3.47052 R15 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R16 2.04268 -0.00001 0.00000 -0.00002 -0.00002 2.04265 R17 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R18 2.04268 -0.00001 0.00000 -0.00002 -0.00002 2.04265 R19 2.72255 -0.00007 0.00000 -0.00011 -0.00011 2.72244 R20 2.71965 -0.00007 0.00000 -0.00016 -0.00016 2.71950 A1 1.88479 0.00000 0.00000 0.00000 0.00000 1.88478 A2 2.21490 0.00000 0.00000 0.00002 0.00002 2.21492 A3 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A4 1.88479 0.00000 0.00000 0.00000 0.00000 1.88478 A5 2.21490 0.00000 0.00000 0.00002 0.00002 2.21492 A6 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A7 1.85853 -0.00001 0.00000 -0.00011 -0.00011 1.85841 A8 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A9 1.72291 0.00001 0.00000 0.00019 0.00019 1.72310 A10 2.02657 0.00000 0.00000 0.00002 0.00002 2.02659 A11 1.71710 0.00000 0.00000 -0.00008 -0.00008 1.71702 A12 2.07305 0.00000 0.00000 -0.00001 -0.00001 2.07303 A13 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93903 A14 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A15 2.23531 0.00000 0.00000 0.00001 0.00001 2.23532 A16 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93903 A17 2.23532 0.00000 0.00000 0.00001 0.00001 2.23532 A18 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A19 1.85853 -0.00001 0.00000 -0.00012 -0.00012 1.85841 A20 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A21 1.72291 0.00001 0.00000 0.00019 0.00019 1.72310 A22 2.02657 0.00000 0.00000 0.00002 0.00002 2.02659 A23 1.71710 0.00000 0.00000 -0.00008 -0.00008 1.71702 A24 2.07305 0.00000 0.00000 -0.00001 -0.00001 2.07303 A25 2.15355 -0.00001 0.00000 -0.00006 -0.00006 2.15349 A26 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A27 1.97558 0.00001 0.00000 0.00006 0.00006 1.97565 A28 2.15355 -0.00001 0.00000 -0.00006 -0.00006 2.15349 A29 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A30 1.97558 0.00001 0.00000 0.00006 0.00006 1.97565 A31 1.45226 0.00000 0.00000 0.00000 0.00000 1.45226 A32 1.96296 0.00000 0.00000 -0.00008 -0.00008 1.96287 A33 1.96911 0.00000 0.00000 0.00012 0.00012 1.96923 A34 1.96296 0.00000 0.00000 -0.00008 -0.00008 1.96287 A35 1.96911 0.00000 0.00000 0.00012 0.00012 1.96923 A36 2.05978 -0.00001 0.00000 -0.00005 -0.00005 2.05972 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14085 0.00000 0.00000 0.00036 0.00036 -3.14050 D3 3.14086 0.00000 0.00000 -0.00036 -0.00036 3.14050 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.05777 0.00000 0.00000 0.00008 0.00008 1.05785 D6 -2.94530 0.00000 0.00000 0.00000 0.00000 -2.94529 D7 -0.71354 0.00000 0.00000 0.00013 0.00013 -0.71342 D8 -2.08310 0.00001 0.00000 0.00043 0.00043 -2.08267 D9 0.19701 0.00000 0.00000 0.00036 0.00036 0.19737 D10 2.42877 0.00001 0.00000 0.00048 0.00048 2.42925 D11 0.00495 0.00000 0.00000 0.00022 0.00022 0.00516 D12 3.14089 0.00000 0.00000 0.00020 0.00020 3.14109 D13 -3.13750 0.00000 0.00000 -0.00020 -0.00020 -3.13770 D14 -0.00156 0.00000 0.00000 -0.00022 -0.00022 -0.00178 D15 -1.05778 0.00000 0.00000 -0.00008 -0.00008 -1.05785 D16 2.94530 0.00000 0.00000 0.00000 0.00000 2.94529 D17 0.71354 0.00000 0.00000 -0.00012 -0.00012 0.71342 D18 2.08310 -0.00001 0.00000 -0.00042 -0.00042 2.08267 D19 -0.19702 0.00000 0.00000 -0.00035 -0.00035 -0.19737 D20 -2.42878 -0.00001 0.00000 -0.00047 -0.00047 -2.42925 D21 -0.00495 0.00000 0.00000 -0.00021 -0.00021 -0.00516 D22 -3.14089 0.00000 0.00000 -0.00020 -0.00020 -3.14109 D23 3.13750 0.00000 0.00000 0.00020 0.00020 3.13770 D24 0.00156 0.00000 0.00000 0.00022 0.00022 0.00178 D25 1.09344 0.00000 0.00000 0.00008 0.00008 1.09352 D26 -2.05862 0.00000 0.00000 0.00008 0.00008 -2.05854 D27 -2.91423 0.00000 0.00000 -0.00001 -0.00001 -2.91424 D28 0.21690 0.00000 0.00000 -0.00001 -0.00001 0.21689 D29 -0.68213 0.00000 0.00000 -0.00007 -0.00007 -0.68220 D30 2.44900 0.00000 0.00000 -0.00007 -0.00007 2.44893 D31 -0.98363 0.00001 0.00000 0.00021 0.00021 -0.98342 D32 -2.93048 0.00001 0.00000 0.00031 0.00031 -2.93017 D33 0.97012 0.00001 0.00000 0.00035 0.00035 0.97046 D34 0.90528 0.00000 0.00000 0.00012 0.00012 0.90540 D35 -1.04156 0.00000 0.00000 0.00021 0.00021 -1.04135 D36 2.85903 0.00001 0.00000 0.00025 0.00025 2.85928 D37 3.10532 0.00000 0.00000 0.00007 0.00007 3.10540 D38 1.15848 0.00000 0.00000 0.00017 0.00017 1.15864 D39 -1.22411 0.00000 0.00000 0.00021 0.00021 -1.22390 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.13018 0.00000 0.00000 0.00000 0.00000 3.13018 D42 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.09344 0.00000 0.00000 -0.00008 -0.00008 -1.09352 D45 2.91423 0.00000 0.00000 0.00001 0.00001 2.91424 D46 0.68213 0.00000 0.00000 0.00007 0.00007 0.68220 D47 2.05861 0.00000 0.00000 -0.00007 -0.00007 2.05854 D48 -0.21690 0.00000 0.00000 0.00001 0.00001 -0.21689 D49 -2.44900 0.00000 0.00000 0.00007 0.00007 -2.44893 D50 0.98363 -0.00001 0.00000 -0.00021 -0.00021 0.98342 D51 2.93048 -0.00001 0.00000 -0.00031 -0.00031 2.93017 D52 -0.97011 -0.00001 0.00000 -0.00035 -0.00035 -0.97046 D53 -0.90528 0.00000 0.00000 -0.00012 -0.00012 -0.90540 D54 1.04156 0.00000 0.00000 -0.00021 -0.00021 1.04135 D55 -2.85903 -0.00001 0.00000 -0.00025 -0.00025 -2.85928 D56 -3.10532 0.00000 0.00000 -0.00007 -0.00007 -3.10540 D57 -1.15848 0.00000 0.00000 -0.00017 -0.00017 -1.15864 D58 1.22411 0.00000 0.00000 -0.00021 -0.00021 1.22390 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001652 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-7.138751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5209 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3304 -DE/DX = -0.0002 ! ! R4 R(2,3) 1.5209 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3304 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.5109 -DE/DX = 0.0 ! ! R7 R(3,9) 1.095 -DE/DX = 0.0 ! ! R8 R(3,17) 1.8365 -DE/DX = 0.0 ! ! R9 R(4,5) 1.351 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0765 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5109 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0765 -DE/DX = 0.0 ! ! R13 R(6,12) 1.095 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8365 -DE/DX = 0.0 ! ! R15 R(7,13) 1.0816 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0809 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0816 -DE/DX = 0.0 ! ! R18 R(8,16) 1.0809 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4407 -DE/DX = -0.0001 ! ! R20 R(17,19) 1.4392 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 107.9903 -DE/DX = 0.0 ! ! A2 A(2,1,7) 126.9045 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.1052 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9903 -DE/DX = 0.0 ! ! A5 A(1,2,8) 126.9045 -DE/DX = 0.0 ! ! A6 A(3,2,8) 125.1051 -DE/DX = 0.0 ! ! A7 A(2,3,4) 106.4857 -DE/DX = 0.0 ! ! A8 A(2,3,9) 115.6497 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.7157 -DE/DX = 0.0 ! ! A10 A(4,3,9) 116.1141 -DE/DX = 0.0 ! ! A11 A(4,3,17) 98.3825 -DE/DX = 0.0 ! ! A12 A(9,3,17) 118.7768 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.0989 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.8238 -DE/DX = 0.0 ! ! A15 A(5,4,10) 128.0741 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.0989 -DE/DX = 0.0 ! ! A17 A(4,5,11) 128.0741 -DE/DX = 0.0 ! ! A18 A(6,5,11) 120.8238 -DE/DX = 0.0 ! ! A19 A(1,6,5) 106.4858 -DE/DX = 0.0 ! ! A20 A(1,6,12) 115.6496 -DE/DX = 0.0 ! ! A21 A(1,6,17) 98.7157 -DE/DX = 0.0 ! ! A22 A(5,6,12) 116.1141 -DE/DX = 0.0 ! ! A23 A(5,6,17) 98.3825 -DE/DX = 0.0 ! ! A24 A(12,6,17) 118.7768 -DE/DX = 0.0 ! ! A25 A(1,7,13) 123.3894 -DE/DX = 0.0 ! ! A26 A(1,7,15) 123.4175 -DE/DX = 0.0 ! ! A27 A(13,7,15) 113.1924 -DE/DX = 0.0 ! ! A28 A(2,8,14) 123.3894 -DE/DX = 0.0 ! ! A29 A(2,8,16) 123.4175 -DE/DX = 0.0 ! ! A30 A(14,8,16) 113.1924 -DE/DX = 0.0 ! ! A31 A(3,17,6) 83.2083 -DE/DX = 0.0 ! ! A32 A(3,17,18) 112.4691 -DE/DX = 0.0 ! ! A33 A(3,17,19) 112.8215 -DE/DX = 0.0 ! ! A34 A(6,17,18) 112.4692 -DE/DX = 0.0 ! ! A35 A(6,17,19) 112.8215 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.0164 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9577 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.958 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 60.606 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -168.7531 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -40.8829 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -119.3529 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 11.2881 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) 139.1583 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.2836 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) 179.9597 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -179.7653 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) -0.0892 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -60.6061 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 168.753 -DE/DX = 0.0 ! ! D17 D(1,2,3,17) 40.8827 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 119.3526 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -11.2883 -DE/DX = 0.0 ! ! D20 D(8,2,3,17) -139.1586 -DE/DX = 0.0 ! ! D21 D(1,2,8,14) -0.2837 -DE/DX = 0.0 ! ! D22 D(1,2,8,16) -179.9598 -DE/DX = 0.0 ! ! D23 D(3,2,8,14) 179.7654 -DE/DX = 0.0 ! ! D24 D(3,2,8,16) 0.0894 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 62.6496 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -117.95 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -166.9732 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 12.4273 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) -39.0829 -DE/DX = 0.0 ! ! D30 D(17,3,4,10) 140.3175 -DE/DX = 0.0 ! ! D31 D(2,3,17,6) -56.358 -DE/DX = 0.0 ! ! D32 D(2,3,17,18) -167.9042 -DE/DX = 0.0 ! ! D33 D(2,3,17,19) 55.5836 -DE/DX = 0.0 ! ! D34 D(4,3,17,6) 51.8689 -DE/DX = 0.0 ! ! D35 D(4,3,17,18) -59.6772 -DE/DX = 0.0 ! ! D36 D(4,3,17,19) 163.8105 -DE/DX = 0.0 ! ! D37 D(9,3,17,6) 177.9219 -DE/DX = 0.0 ! ! D38 D(9,3,17,18) 66.3758 -DE/DX = 0.0 ! ! D39 D(9,3,17,19) -70.1365 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 179.346 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -179.346 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -62.6496 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 166.9732 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 39.083 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 117.9499 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) -12.4273 -DE/DX = 0.0 ! ! D49 D(11,5,6,17) -140.3175 -DE/DX = 0.0 ! ! D50 D(1,6,17,3) 56.3581 -DE/DX = 0.0 ! ! D51 D(1,6,17,18) 167.9042 -DE/DX = 0.0 ! ! D52 D(1,6,17,19) -55.5835 -DE/DX = 0.0 ! ! D53 D(5,6,17,3) -51.8689 -DE/DX = 0.0 ! ! D54 D(5,6,17,18) 59.6772 -DE/DX = 0.0 ! ! D55 D(5,6,17,19) -163.8105 -DE/DX = 0.0 ! ! D56 D(12,6,17,3) -177.9219 -DE/DX = 0.0 ! ! D57 D(12,6,17,18) -66.3758 -DE/DX = 0.0 ! ! D58 D(12,6,17,19) 70.1365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.298567,0.080823,-0.749698|C,1.298579,0.0809 04,0.749668|C,-0.110649,0.407326,1.2194|C,-0.437073,1.778606,0.675432| C,-0.437084,1.778534,-0.675614|C,-0.110668,0.407196,-1.219441|C,2.3351 49,-0.158507,-1.548585|C,2.335175,-0.158335,1.548564|H,-0.301963,0.254 081,2.286593|H,-0.642698,2.600733,1.339232|H,-0.642719,2.60059,-1.3394 99|H,-0.301999,0.253837,-2.286615|H,3.326275,-0.391866,-1.18389|H,3.32 6296,-0.391731,1.183878|H,2.270936,-0.144396,-2.627522|H,2.27098,-0.14 4106,2.627501|S,-1.049581,-0.594879,0.00004|O,-2.456704,-0.285593,0.00 0035|O,-0.662075,-1.980908,0.000111||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0231009|RMSD=4.109e-010|RMSF=3.916e-005|ZeroPoint=0.1347013|Th ermal=0.1440509|Dipole=1.2045615,0.9774103,-0.0000818|DipoleDeriv=0.27 78425,-0.0113058,0.0934868,-0.1214975,0.0744345,0.0224259,0.3168751,-0 .0549618,0.0948612,0.2778376,-0.0113152,-0.0934893,-0.1215321,0.074437 ,-0.0224223,-0.3168654,0.0549632,0.0948633,-0.7955228,-0.0549564,-0.06 9117,-0.0057865,-0.7019232,0.0647016,0.1123878,-0.0230774,-0.7490436,- 0.1675893,-0.0324699,0.0652225,0.0116953,-0.0538088,-0.0943593,0.07263 06,-0.2359468,-0.1032104,-0.1675915,-0.0324746,-0.0652182,0.0116878,-0 .0537772,0.0943547,-0.072631,0.2359429,-0.1032446,-0.7955239,-0.054940 1,0.0691233,-0.005797,-0.7019359,-0.0647043,-0.1123916,0.0230618,-0.74 90368,-0.5153613,0.0125107,0.0617433,0.0154343,-0.4032727,-0.0081458,0 .0104695,-0.002351,-0.4747591,-0.5153629,0.0125036,-0.061744,0.0154333 ,-0.4032715,0.0081382,-0.0104703,0.0023432,-0.4747588,0.1583964,0.0117 284,-0.0457983,0.017272,0.157892,-0.0622773,-0.0350117,0.0268383,0.329 1098,0.1634098,-0.0134422,-0.040903,-0.0231137,0.2204168,0.1448418,-0. 0433406,0.1150185,0.1871344,0.1634111,-0.0134396,0.0409051,-0.0231113, 0.2203889,-0.144845,0.0433434,-0.1150222,0.1871611,0.1583983,0.0117339 ,0.0457997,0.0172773,0.1578968,0.0622952,0.0350126,-0.0268207,0.329105 ,0.279479,-0.0179595,-0.0921595,-0.0189605,0.1905034,0.0185566,0.04775 33,-0.0085071,0.0717771,0.2794798,-0.0179487,0.092158,-0.0189657,0.190 5022,-0.0185691,-0.0477548,0.008494,0.0717774,0.1305304,0.012583,0.014 135,0.0132629,0.1748984,-0.0002625,-0.0827153,0.0148983,0.341288,0.130 5316,0.0125809,-0.0141328,0.0132717,0.1748969,0.0002804,0.0827174,-0.0 148799,0.3412884,3.7063098,0.012282,-0.0000197,0.421374,3.218193,-0.00 00503,-0.0000277,-0.0000507,2.3558198,-1.7695552,0.00101,0.000013,0.05 96773,-0.9469665,0.0000043,0.0000045,0.0000049,-0.8629018,-0.9990767,0 .1733223,-0.000005,-0.2576258,-1.5895114,0.0000372,0.000014,0.0000528, -0.887242|Polar=92.1780478,-12.2833074,61.7493357,0.0006554,0.0022834, 97.3689023|HyperPolar=87.7739377,-92.619793,-41.5722791,4.8709993,0.00 36174,0.0016814,0.0011355,-23.7365786,16.6039924,-0.0025246|PG=C01 [X( C8H8O2S1)]|NImag=0||0.75693048,-0.13844732,0.19315747,-0.24421620,0.05 747522,0.64773241,-0.04844652,-0.00279433,0.00451063,0.75693849,-0.002 79485,-0.06698987,-0.00192005,-0.13842004,0.19314422,-0.00451291,0.001 90456,-0.21134415,0.24423001,-0.05742268,0.64773699,-0.01441091,0.0061 7830,0.02195131,-0.17204480,0.02419525,0.03579342,0.38044897,0.0044098 7,0.00750340,-0.00823449,0.02677648,-0.05911566,-0.00282729,-0.0645663 8,0.36994715,0.02666407,-0.00648739,-0.03059807,0.05772966,-0.01064153 ,-0.06925498,-0.04886780,-0.06923896,0.52754788,-0.00254001,0.00369020 ,0.00338707,-0.01940747,0.02934351,-0.00278653,-0.06105799,0.02739369, -0.01400584,0.17311901,0.00269568,-0.00314624,-0.00279883,0.02835386,- 0.02016958,-0.00306589,0.03192297,-0.18353701,0.06759037,-0.08222974,0 .48944719,0.00229474,-0.00208702,-0.00463109,-0.00649025,0.00181374,0. 00803148,-0.00548350,0.02978309,-0.07557602,-0.01679450,0.06219775,0.8 0588959,-0.01940729,0.02934379,0.00278386,-0.00254011,0.00368988,-0.00 338750,0.00696112,0.00437278,-0.00850091,-0.05951412,0.00244892,-0.004 51400,0.17311953,0.02835455,-0.02016945,0.00306842,0.00269550,-0.00314 573,0.00279863,0.00541376,-0.01247950,0.03460790,0.00244965,-0.0618075 4,0.01543976,-0.08222884,0.48943363,0.00648767,-0.00181122,0.00803118, -0.00229507,0.00208682,-0.00463153,-0.00911601,0.04260166,-0.03786381, 0.00450584,-0.01549147,-0.54655793,0.01681343,-0.06216282,0.80590242,- 0.17204709,0.02419185,-0.03579454,-0.01441175,0.00617608,-0.02195234,0 .00107434,-0.00477376,-0.00306883,0.00696140,0.00541417,0.00911471,-0. 06105773,0.03192252,0.00547987,0.38045140,0.02677068,-0.05911429,0.002 82591,0.00440715,0.00750501,0.00823033,-0.00477348,-0.00338062,-0.0023 5321,0.00437301,-0.01248774,-0.04260442,0.02739467,-0.18354716,-0.0297 7195,-0.06456047,0.36996191,-0.05773108,0.01064019,-0.06925488,-0.0266 6486,0.00648324,-0.03059894,0.00306867,0.00234914,-0.04225868,0.008499 73,-0.03461068,-0.03785586,0.01400268,-0.06757926,-0.07556591,0.048877 18,0.06925652,0.52753140,-0.39551161,0.07825489,0.25190545,0.00006820, 0.00094777,0.02383960,0.00099979,0.00019867,0.00075237,0.00016477,0.00 009020,0.00064206,-0.00133169,-0.00133103,-0.00161151,-0.04929169,0.01 316920,0.01326703,0.67653871,0.07782462,-0.07362778,-0.05784792,0.0009 7673,0.00413799,-0.00582203,-0.00006267,0.00087788,-0.00009175,0.00009 277,-0.00001956,-0.00020712,0.00040619,0.00017051,0.00013188,0.0138742 3,0.00329938,-0.00321815,-0.12735748,0.15764449,0.25697447,-0.05926691 ,-0.26151062,0.02186891,-0.00493405,-0.04166869,0.00241151,0.00023439, -0.00271443,-0.00021926,0.00042049,0.00016858,-0.00034224,-0.00023895, 0.00016281,0.00185953,-0.00047094,0.00872864,-0.20961462,0.04811524,0. 58327186,0.00006744,0.00094523,-0.02384041,-0.39552068,0.07822724,-0.2 5191212,-0.04929201,0.01316763,-0.01326747,-0.00133167,-0.00133085,0.0 0161167,0.00016476,0.00009013,-0.00064208,0.00099974,0.00019860,-0.000 75246,-0.00157810,0.00061784,0.00272693,0.67654648,0.00097442,0.004139 18,0.00581697,0.07779640,-0.07361443,0.05782524,0.01387394,0.00329985, 0.00321847,0.00040623,0.00017052,-0.00013188,0.00009280,-0.00001958,0. 00020714,-0.00006293,0.00087786,0.00009136,0.00061753,0.00073210,-0.00 068547,-0.12733367,0.15763327,-0.02186972,0.00492895,-0.04166913,-0.25 698109,0.05924420,-0.26151506,-0.00186007,0.00047131,0.00872848,0.0003 4222,0.00023898,0.00016276,0.00021925,-0.00042047,0.00016861,-0.002411 57,-0.00023477,-0.00271436,-0.00272702,0.00068507,-0.00276425,0.209627 41,-0.04806588,0.58327529,-0.00260407,0.00075251,0.00103419,-0.0128575 8,-0.00004819,0.02665511,-0.04135534,-0.00533364,0.02943581,0.00327632 ,0.00177420,-0.00393566,0.00052303,0.00048541,-0.00038550,0.00007954,0 .00039494,-0.00246371,0.00008702,-0.00001640,0.00044267,-0.00052851,-0 .00000538,-0.00004521,0.05085436,0.00027056,0.00029430,-0.00071866,0.0 0223992,0.00368308,-0.00411054,-0.00493246,-0.03941273,0.02280805,-0.0 0093021,-0.01097515,0.02633833,0.00083199,-0.00277197,0.00121636,0.000 28514,-0.00006701,-0.00218209,0.00010072,-0.00009223,-0.00000926,-0.00 009782,-0.00027007,0.00002999,0.00287970,0.04714075,0.00016517,0.00012 955,-0.00030348,0.01515810,-0.00135816,-0.01281049,0.03176954,0.025527 30,-0.20979318,-0.00086676,0.01438965,-0.01532648,0.00024055,0.0002131 0,-0.00009638,-0.00014192,-0.00009682,-0.00004899,-0.00012756,0.000003 40,0.00013855,-0.00017062,0.00006630,-0.00044175,-0.04076473,-0.032961 96,0.25814495,0.00004115,-0.00088742,-0.00015988,-0.00006356,-0.000207 72,0.00029012,0.00393038,0.01110462,0.00255824,-0.04653888,0.02574626, 0.02394892,0.00455469,0.00085158,0.00174648,0.00707464,0.00196951,-0.0 0023834,0.00013870,-0.00005206,-0.00003782,0.00002603,-0.00016564,-0.0 0004394,0.00028464,-0.00004023,-0.00005876,0.03186190,0.00021826,-0.00 019184,0.00026297,-0.00025503,-0.00114718,0.00053258,0.00915166,-0.029 95800,-0.00899575,0.02638632,-0.14608918,-0.09048729,0.00131298,0.0002 9891,-0.00983483,0.00154058,0.00200735,0.00055230,-0.00025109,0.000053 88,-0.00004627,0.00005719,-0.00004902,-0.00015936,0.00004653,-0.000364 03,0.00025040,-0.03817348,0.17733881,0.00001557,0.00006911,0.00017105, 0.00051431,0.00044263,-0.00039921,-0.00132123,0.00631712,0.00541888,0. 02275879,-0.09107670,-0.10650306,0.00609161,-0.02336524,-0.03154896,-0 .00016020,0.00003919,-0.00239222,-0.00012128,0.00003755,0.00002172,-0. 00025914,-0.00008638,-0.00018368,-0.00016089,0.00053063,0.00073455,-0. 02694284,0.10744101,0.13592420,-0.00006357,-0.00020775,-0.00029010,0.0 0004115,-0.00088740,0.00015998,0.00707465,0.00196953,0.00023798,0.0045 5456,0.00085176,-0.00174715,-0.04653960,0.02574506,-0.02395255,0.00393 036,0.01110426,-0.00255940,0.00002604,-0.00016564,0.00004396,0.0001387 0,-0.00005205,0.00003783,-0.00005087,0.00022561,-0.00005865,-0.0011368 2,-0.00048571,-0.00006827,0.03186274,-0.00025510,-0.00114729,-0.000532 50,0.00021825,-0.00019187,-0.00026294,0.00154059,0.00200728,-0.0005527 9,0.00131248,0.00030246,0.00983139,0.02638525,-0.14606972,0.09049110,0 .00915195,-0.02995772,0.00899938,0.00005722,-0.00004900,0.00015935,-0. 00025108,0.00005388,0.00004627,-0.00002202,0.00003437,0.00018474,-0.00 048570,0.00072732,0.00025925,-0.03817222,0.17731579,-0.00051429,-0.000 44255,-0.00039909,-0.00001559,-0.00006906,0.00017108,0.00015989,-0.000 03969,-0.00239216,-0.00609231,0.02336181,-0.03155235,-0.02276252,0.091 08051,-0.10652178,0.00132028,-0.00631351,0.00541860,0.00025914,0.00008 637,-0.00018371,0.00012131,-0.00003756,0.00002172,-0.00007180,0.000466 08,-0.00011483,0.00006833,-0.00025938,-0.00055278,0.02694850,-0.107444 81,0.13594633,-0.01285829,-0.00005099,-0.02665513,-0.00260409,0.000752 40,-0.00103424,0.00007958,0.00039520,0.00246366,0.00052303,0.00048545, 0.00038543,0.00327639,0.00177440,0.00393517,-0.04135634,-0.00533719,-0 .02943789,-0.00052851,-0.00000538,0.00004521,0.00008701,-0.00001645,-0 .00044267,0.00011800,0.00009914,-0.00000861,-0.00005087,-0.00002202,0. 00007180,0.00028464,0.00004655,0.00016089,0.05085574,0.00223838,0.0036 8368,0.00410876,0.00027055,0.00029436,0.00071860,0.00028519,-0.0000667 6,0.00218209,0.00083195,-0.00277212,-0.00121609,-0.00093053,-0.0109794 7,-0.02633875,-0.00493621,-0.03941795,-0.02282611,-0.00009780,-0.00027 008,-0.00003000,0.00010073,-0.00009222,0.00000929,0.00009914,0.0001101 1,-0.00003293,0.00022561,0.00003430,-0.00046610,-0.00004023,-0.0003641 1,-0.00053052,0.00288455,0.04714782,-0.01515838,0.00135641,-0.01281044 ,-0.00016517,-0.00012963,-0.00030352,0.00014188,0.00009682,-0.00004927 ,-0.00024065,-0.00021282,-0.00009623,0.00086657,-0.01439012,-0.0153222 0,-0.03177164,-0.02554536,-0.20978683,0.00017063,-0.00006631,-0.000441 74,0.00012755,-0.00000338,0.00013855,0.00000859,0.00003291,-0.00009130 ,0.00005863,-0.00018475,-0.00011476,0.00005877,-0.00025028,0.00073463, 0.04076770,0.03298435,0.25813641,-0.04019955,0.01095534,0.00179630,-0. 00086383,-0.00077435,0.00110027,0.00033369,0.00005296,-0.00054604,-0.0 0003881,0.00000376,-0.00002915,-0.00028671,0.00006648,0.00009194,-0.00 018173,0.00185760,0.00135507,-0.19327873,0.03572800,-0.05927122,-0.000 44576,0.00004035,-0.00006768,0.00001236,-0.00003186,0.00007984,-0.0000 0669,0.00009003,0.00003638,-0.00001518,0.00007124,-0.00008459,0.000027 91,0.00001274,-0.00010241,0.23898656,0.01075606,0.00305762,-0.00071432 ,-0.00071434,-0.00334552,-0.00015922,-0.00012142,-0.00022663,0.0000750 0,-0.00019630,0.00017379,-0.00009326,-0.00130258,0.00044166,0.00004037 ,0.00213482,0.00737976,-0.00026068,0.03588192,-0.04980006,0.01394290,0 .00006114,-0.00017097,-0.00000682,0.00000521,0.00003937,-0.00001923,0. 00010833,-0.00001910,-0.00002495,0.00007473,0.00009536,0.00005695,0.00 014725,0.00000681,0.00011538,-0.05097188,0.03364818,0.01699505,-0.0036 0709,0.00596210,0.00078178,-0.00030353,0.00005243,-0.00032482,0.000040 27,-0.00022384,-0.00000692,-0.00006881,-0.00004356,0.00016473,0.000099 94,0.00015280,0.00186232,-0.00054139,-0.00089892,-0.06169556,0.0145041 8,-0.05651809,-0.00006307,-0.00000280,-0.00029390,-0.00000555,-0.00003 470,-0.00000656,-0.00001249,0.00005380,0.00000657,-0.00000917,-0.00002 911,-0.00004588,-0.00009990,0.00004615,-0.00014469,0.06321693,-0.01486 182,0.06522288,-0.00086385,-0.00077445,-0.00110017,-0.04019991,0.01095 506,-0.00179673,-0.00018180,0.00185743,-0.00135529,-0.00028671,0.00006 646,-0.00009194,-0.00003881,0.00000376,0.00002915,0.00033371,0.0000530 2,0.00054603,-0.00044576,0.00004036,0.00006768,-0.19327678,0.03573375, 0.05926954,0.00002792,0.00001275,0.00010241,-0.00001518,0.00007125,0.0 0008459,-0.00000669,0.00009002,-0.00003639,0.00001236,-0.00003186,-0.0 0007984,0.00069033,-0.00011109,-0.00001395,0.23898459,-0.00071442,-0.0 0334547,0.00015959,0.01075406,0.00305816,0.00071446,0.00213460,0.00737 985,0.00025973,-0.00130260,0.00044164,-0.00004038,-0.00019630,0.000173 81,0.00009324,-0.00012138,-0.00022664,-0.00007500,0.00006115,-0.000170 96,0.00000680,0.03588796,-0.04980301,-0.01394402,0.00014726,0.00000679 ,-0.00011540,0.00007473,0.00009536,-0.00005696,0.00010833,-0.00001910, 0.00002495,0.00000521,0.00003938,0.00001922,-0.00011109,0.00017587,0.0 0001806,-0.05097786,0.03365118,-0.00078168,0.00030391,0.00005242,-0.01 699546,0.00360716,0.00596193,-0.00186256,0.00054045,-0.00089895,-0.000 16458,-0.00009998,0.00015282,0.00000694,0.00006879,-0.00004358,0.00032 482,-0.00004027,-0.00022384,0.00006306,0.00000279,-0.00029390,0.061693 85,-0.01450529,-0.05651702,0.00009988,-0.00004617,-0.00014468,0.000009 16,0.00002909,-0.00004588,0.00001248,-0.00005380,0.00000657,0.00000555 ,0.00003470,-0.00000656,0.00001393,-0.00001816,-0.00072318,-0.06321418 ,0.01486591,0.06522174,-0.00271239,0.00201300,0.02907526,-0.00093719,0 .00229870,0.00066168,-0.00047667,-0.00011405,0.00025216,0.00003089,-0. 00010837,-0.00004725,0.00004925,0.00010080,0.00002401,-0.00013003,-0.0 0083111,-0.00033396,-0.03500440,-0.00152463,-0.01522364,0.00001008,-0. 00006848,-0.00008421,-0.00006168,0.00000740,0.00002348,0.00000645,0.00 003508,0.00001673,0.00000054,-0.00000905,0.00002873,-0.00089625,0.0002 1028,0.00023410,-0.00403495,0.00293131,-0.02051340,-0.00004314,0.00008 856,0.00011219,0.04398668,0.00232938,0.00647738,-0.00655120,0.00232246 ,0.00824064,-0.00034142,-0.00013094,-0.00041240,-0.00000784,0.00006070 ,-0.00010138,0.00008218,0.00054191,-0.00024191,-0.00005240,-0.00118045 ,-0.00386311,0.00008653,-0.00151938,-0.04110626,0.00333967,-0.00008318 ,-0.00030771,0.00005183,0.00000720,0.00003705,0.00001915,-0.00001314,- 0.00001217,-0.00000403,0.00006554,-0.00000454,-0.00009479,0.00014998,0 .00027399,-0.00010894,0.00293807,0.00780928,0.00478989,0.00009404,0.00 034817,-0.00002112,-0.00502945,0.02302590,0.01358723,-0.00351005,-0.03 282682,0.00158724,-0.00026701,-0.00126790,-0.00035767,0.00000938,0.000 13059,-0.00004352,0.00005589,0.00006337,-0.00024080,0.00001469,-0.0002 3434,-0.00063437,0.00023017,-0.00061045,-0.01199548,0.00263275,-0.2246 5171,0.00009175,0.00000560,0.00044333,0.00007580,0.00002084,-0.0000652 7,0.00005689,-0.00008572,-0.00004035,0.00004134,-0.00006073,0.00018962 ,0.00017737,-0.00002178,0.00063322,-0.00817595,0.00193809,-0.01323403, -0.00028198,0.00005027,0.00009088,0.00523205,-0.00115539,0.27197913,-0 .00093724,0.00229859,-0.00066194,-0.00271311,0.00200985,-0.02907597,-0 .00013001,-0.00083107,0.00033404,0.00004925,0.00010080,-0.00002403,0.0 0003090,-0.00010836,0.00004726,-0.00047667,-0.00011408,-0.00025214,0.0 0001008,-0.00006846,0.00008423,-0.03500403,-0.00152299,0.01522062,-0.0 0089626,0.00021026,-0.00023410,0.00000054,-0.00000905,-0.00002873,0.00 000645,0.00003508,-0.00001673,-0.00006169,0.00000740,-0.00002349,-0.00 004314,0.00008855,-0.00011220,-0.00403449,0.00293348,0.02051291,-0.000 00156,-0.00014511,0.00005888,0.04398661,0.00232226,0.00824072,0.000340 34,0.00232798,0.00647848,0.00654675,-0.00118037,-0.00386314,-0.0000861 5,0.00054194,-0.00024191,0.00005239,0.00006071,-0.00010139,-0.00008217 ,-0.00013091,-0.00041241,0.00000790,-0.00008319,-0.00030772,-0.0000517 3,-0.00151811,-0.04110701,-0.00335969,0.00014995,0.00027401,0.00010897 ,0.00006554,-0.00000452,0.00009481,-0.00001315,-0.00001216,0.00000403, 0.00000719,0.00003705,-0.00001916,0.00009407,0.00034817,0.00002108,0.0 0293885,0.00780855,-0.00479218,-0.00014512,-0.00060190,-0.00001696,-0. 00502993,0.02302622,-0.00158750,0.00026593,-0.00126793,-0.01358797,0.0 0350566,-0.03282718,0.00063449,-0.00022980,-0.00061044,0.00024073,-0.0 0001469,-0.00023435,0.00004352,-0.00005587,0.00006338,0.00035769,-0.00 000932,0.00013059,-0.00009173,-0.00000552,0.00044334,0.01199246,-0.002 65279,-0.22465125,-0.00017736,0.00002182,0.00063321,-0.00004134,0.0000 6075,0.00018960,-0.00005689,0.00008571,-0.00004036,-0.00007580,-0.0000 2085,-0.00006526,0.00028197,-0.00005030,0.00009088,0.00817547,-0.00194 042,-0.01323375,-0.00005886,0.00001700,-0.00025704,-0.00522768,0.00118 272,0.27197874,-0.04512077,-0.01425180,0.01451877,-0.04512135,-0.01425 332,-0.01451638,-0.05615395,-0.00561790,-0.02081533,0.00388655,-0.0133 5797,0.00327943,0.00388641,-0.01335800,-0.00327799,-0.05615350,-0.0056 1559,0.02081565,0.00023059,0.00035166,-0.00299415,0.00023071,0.0003519 8,0.00299405,0.00503763,-0.00063415,-0.00702571,0.00085944,-0.00023063 ,-0.00135116,0.00085949,-0.00023051,0.00135116,0.00503792,-0.00063319, 0.00702536,-0.00162210,0.00104973,-0.00027316,-0.00162211,0.00104974,0 .00027309,0.00014124,-0.00070913,0.00198991,0.00014120,-0.00070935,-0. 00198985,0.69350974,-0.01678904,0.00487529,0.00168405,-0.01679175,0.00 487534,-0.00168346,-0.00673210,-0.05202454,-0.02156925,-0.00987142,-0. 04854705,-0.00720832,-0.00987184,-0.04854402,0.00721419,-0.00673073,-0 .05202133,0.02156668,0.00294133,-0.00299496,-0.00067017,0.00294188,-0. 00299497,0.00067001,-0.00079099,0.00420411,-0.00832457,-0.00061799,-0. 00383456,-0.00081597,-0.00061777,-0.00383464,0.00081632,-0.00078967,0. 00420642,0.00832184,-0.00060854,0.00082606,-0.00049286,-0.00060859,0.0 0082607,0.00049289,0.00016584,0.00100230,0.00098172,0.00016569,0.00100 218,-0.00098186,-0.12067708,0.68514595,0.02506468,-0.00254876,0.007815 30,-0.02506197,0.00254928,0.00781583,-0.01007898,-0.00898097,-0.077819 93,0.00512614,-0.02155875,0.00509995,-0.00512508,0.02156470,0.00509700 ,0.01007933,0.00897834,-0.07782370,-0.00490805,0.00090427,-0.00403007, 0.00490767,-0.00090438,-0.00403017,-0.01119206,-0.01340001,-0.02162058 ,-0.00197679,0.00159160,-0.00063094,0.00197683,-0.00159126,-0.00063090 ,0.01119173,0.01339726,-0.02162319,0.00058532,0.00035098,0.00108112,-0 .00058521,-0.00035097,0.00108111,0.00116831,0.00010943,-0.00033030,-0. 00116834,-0.00010957,-0.00033013,0.00000280,-0.00002071,0.28487807,0.0 0208095,-0.00138682,0.00214833,0.00208093,-0.00138708,-0.00214824,-0.0 1405681,-0.00404493,-0.00759314,-0.00158777,-0.00123354,-0.00209138,-0 .00158770,-0.00123333,0.00209154,-0.01405643,-0.00404407,0.00759384,-0 .00150908,0.00035125,0.00050208,-0.00150911,0.00035120,-0.00050208,-0. 00134421,-0.00074339,0.00207663,-0.00074516,0.00071334,0.00067407,-0.0 0074518,0.00071327,-0.00067414,-0.00134426,-0.00074362,-0.00207652,0.0 0061533,-0.00000245,0.00020014,0.00061533,-0.00000247,-0.00020015,0.00 008070,-0.00006677,-0.00078854,0.00008071,-0.00006669,0.00078854,-0.42 437618,0.08698341,-0.00000125,0.47104644,-0.00115704,-0.00077828,0.000 49849,-0.00115701,-0.00077853,-0.00049858,-0.00809550,0.00710119,-0.00 303512,-0.00169479,-0.00113843,0.00028211,-0.00169460,-0.00113857,-0.0 0028197,-0.00809377,0.00710178,0.00303491,-0.00025422,0.00038577,-0.00 009911,-0.00025432,0.00038580,0.00009916,0.00029250,-0.00062626,0.0000 2773,0.00052339,0.00048875,0.00009381,0.00052333,0.00048877,-0.0000938 9,0.00029237,-0.00062633,-0.00002761,0.00001898,-0.00007178,0.00004750 ,0.00001899,-0.00007176,-0.00004752,-0.00002264,-0.00016554,-0.0000608 3,-0.00002262,-0.00016554,0.00006084,0.07869150,-0.07411603,0.00000051 ,-0.09291678,0.07401722,-0.00035058,0.00185557,-0.00184097,0.00035064, -0.00185566,-0.00184068,-0.01569270,-0.00253245,0.00392407,-0.00182640 ,0.00094516,-0.00007909,0.00182660,-0.00094502,-0.00007901,0.01569383, 0.00253216,0.00392311,0.00094611,-0.00015699,0.00083120,-0.00094605,0. 00015703,0.00083119,0.00118841,0.00062384,0.00060312,0.00056470,-0.000 23858,-0.00020562,-0.00056475,0.00023849,-0.00020562,-0.00118841,-0.00 062370,0.00060324,-0.00009345,-0.00019871,-0.00018675,0.00009344,0.000 19870,-0.00018677,-0.00020540,0.00005337,-0.00000585,0.00020541,-0.000 05335,-0.00000586,-0.00000116,0.00000050,-0.05144504,0.00000140,-0.000 00153,0.03110746,-0.00139619,0.00017676,-0.00039356,-0.00139616,0.0001 7678,0.00039355,0.00825740,-0.00641810,-0.00240804,-0.00026196,-0.0016 9396,-0.00002809,-0.00026193,-0.00169395,0.00002826,0.00825746,-0.0064 1760,0.00240866,0.00021505,-0.00101045,0.00067606,0.00021503,-0.001010 52,-0.00067594,-0.00060228,0.00024707,-0.00015850,-0.00022155,-0.00019 641,0.00014991,-0.00022156,-0.00019642,-0.00014988,-0.00060229,0.00024 706,0.00015850,0.00035098,0.00018133,-0.00009101,0.00035099,0.00018134 ,0.00009098,-0.00000737,0.00036823,-0.00037984,-0.00000736,0.00036827, 0.00037981,-0.08365533,0.09830120,-0.00000508,-0.01373487,0.03500148,- 0.00000164,0.08472248,0.00099364,-0.00291909,0.00307705,0.00099376,-0. 00291950,-0.00307690,-0.00410119,-0.01363929,-0.00768171,-0.00065714,0 .00049716,-0.00174496,-0.00065692,0.00049737,0.00174479,-0.00410097,-0 .01363677,0.00768369,-0.00142689,0.00113648,0.00028431,-0.00142701,0.0 0113641,-0.00028430,-0.00081787,-0.00124460,0.00198871,-0.00002622,0.0 0062497,0.00057139,-0.00002625,0.00062496,-0.00057144,-0.00081793,-0.0 0124495,-0.00198850,0.00056814,-0.00036762,0.00032113,0.00056815,-0.00 036764,-0.00032113,0.00000197,-0.00039738,-0.00076099,0.00000202,-0.00 039727,0.00076103,0.10878187,-0.41805112,0.00001900,0.01876033,-0.0102 9186,0.00000117,-0.11661131,0.46095872,-0.00152494,0.00083148,-0.00130 771,0.00152480,-0.00083130,-0.00130733,-0.00096527,-0.01588765,0.00430 439,-0.00181323,-0.00020211,-0.00111283,0.00181330,0.00020194,-0.00111 307,0.00096571,0.01588971,0.00430179,0.00104667,0.00031245,0.00101003, -0.00104650,-0.00031245,0.00101012,0.00026209,0.00137484,0.00060959,0. 00021064,-0.00048232,0.00015080,-0.00021064,0.00048227,0.00015081,-0.0 0026198,-0.00137465,0.00060995,-0.00018750,-0.00011219,-0.00024951,0.0 0018743,0.00011220,-0.00024949,-0.00036199,-0.00021192,-0.00000590,0.0 0036200,0.00021195,-0.00000602,-0.00000537,0.00001895,-0.05255160,-0.0 0000108,0.00000108,0.01425742,0.00000587,-0.00002231,0.03149758||-0.00 011832,0.00002766,0.00007604,-0.00011830,0.00002746,-0.00007635,-0.000 01042,0.00001136,-0.00000010,-0.00000185,0.00000233,-0.00000001,-0.000 00206,0.00000240,0.00000014,-0.00001007,0.00001131,0.00000062,0.000087 69,-0.00002871,-0.00007762,0.00008750,-0.00002857,0.00007743,-0.000000 73,0.00000076,0.00000012,0.00000007,0.00000033,-0.00000008,0.00000009, 0.00000036,0.,-0.00000070,0.00000068,-0.00000025,0.00003176,-0.0000082 5,-0.00000034,0.00003194,-0.00000830,0.00000027,0.00000583,-0.00000203 ,-0.00001273,0.00000583,-0.00000201,0.00001298,0.00004056,0.00004698,- 0.00000018,-0.00006625,0.00001258,0.00000004,0.00003743,-0.00006635,0. 00000003|||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:05:26 2018.