Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039982/Gau-108735.inp" -scrdir="/home/scan-user-1/run/10039982/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 108736. 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: ES64L-G09RevD.01 24-Apr-2013 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.416246.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.55911 1.07029 0. C -5.47091 2.43805 -0.07798 C -6.7196 1.03172 -2.1102 C -6.2093 0.33757 -1.03703 H -5.03757 0.51772 0.78196 H -6.1593 -0.74641 -1.03679 H -7.03953 0.51699 -3.01764 H -4.89005 3.00452 0.65105 C -7.12341 2.45349 -1.96685 C -6.43591 3.21127 -0.88792 C -8.06431 2.97897 -2.76439 C -6.67745 4.50555 -0.62866 H -8.40896 4.00078 -2.6883 H -8.55518 2.42443 -3.55116 H -7.38378 5.10538 -1.18326 H -6.17784 5.05774 0.15379 S -4.06467 2.42211 -2.02278 O -3.65466 3.77659 -2.15505 O -4.92996 1.57289 -2.82034 Add virtual bond connecting atoms O19 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4266 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0908 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3762 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0912 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4849 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.0 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4869 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.3407 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3419 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4213 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4512 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9816 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9936 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.6241 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.9081 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.6867 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2442 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2833 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 120.5636 calculate D2E/DX2 analytically ! ! A9 A(4,3,19) 94.6784 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 116.8838 calculate D2E/DX2 analytically ! ! A11 A(7,3,19) 95.4345 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 91.0619 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.4772 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.4671 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.4069 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.6113 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.5767 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 123.8052 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.6474 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.075 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.2647 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.5277 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.4232 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0491 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.6568 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.351 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 112.9906 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.727 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 119.7845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -173.6588 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 23.6741 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.0235 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -163.6906 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.9317 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 171.8328 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.877 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.9759 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -22.3261 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 156.4082 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.2323 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -7.0334 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.3017 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.4149 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -25.9676 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 163.3157 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,1) 68.0418 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,6) -102.6748 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 25.6365 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -153.4462 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.0682 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 13.8491 calculate D2E/DX2 analytically ! ! D23 D(19,3,9,10) -70.4301 calculate D2E/DX2 analytically ! ! D24 D(19,3,9,11) 110.4872 calculate D2E/DX2 analytically ! ! D25 D(4,3,19,17) -62.8281 calculate D2E/DX2 analytically ! ! D26 D(7,3,19,17) 175.0891 calculate D2E/DX2 analytically ! ! D27 D(9,3,19,17) 57.9556 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -1.6658 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) 179.6307 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 177.3838 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -1.3197 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) 178.6822 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) -1.4306 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) -0.3223 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) 179.5649 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -179.0425 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) 1.4558 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -0.4072 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) -179.9089 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) -109.4206 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.559105 1.070288 0.000000 2 6 0 -5.470913 2.438048 -0.077982 3 6 0 -6.719604 1.031716 -2.110199 4 6 0 -6.209299 0.337568 -1.037032 5 1 0 -5.037571 0.517717 0.781955 6 1 0 -6.159304 -0.746413 -1.036793 7 1 0 -7.039531 0.516993 -3.017644 8 1 0 -4.890045 3.004520 0.651049 9 6 0 -7.123407 2.453489 -1.966854 10 6 0 -6.435907 3.211274 -0.887921 11 6 0 -8.064306 2.978974 -2.764392 12 6 0 -6.677445 4.505552 -0.628656 13 1 0 -8.408958 4.000785 -2.688303 14 1 0 -8.555175 2.424430 -3.551164 15 1 0 -7.383777 5.105381 -1.183256 16 1 0 -6.177836 5.057740 0.153792 17 16 0 -4.064668 2.422112 -2.022775 18 8 0 -3.654656 3.776593 -2.155049 19 8 0 -4.929959 1.572887 -2.820344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372817 0.000000 3 C 2.408565 2.768918 0.000000 4 C 1.426557 2.424254 1.376205 0.000000 5 H 1.090315 2.148243 3.384965 2.171201 0.000000 6 H 2.176139 3.396173 2.151251 1.085133 2.482771 7 H 3.406460 3.846118 1.091215 2.155064 4.294741 8 H 2.147734 1.090772 3.855351 3.420918 2.494612 9 C 2.868589 2.509743 1.484939 2.485414 3.956498 10 C 2.478105 1.478206 2.514939 2.886481 3.463969 11 C 4.190582 3.772941 2.455200 3.660854 5.272143 12 C 3.667006 2.456325 3.776809 4.214027 4.536721 13 H 4.892489 4.229424 3.464606 4.580868 5.961602 14 H 4.839515 4.644981 2.717601 4.022311 5.897882 15 H 4.583830 3.463430 4.230260 4.912517 5.514834 16 H 4.038100 2.723278 4.650595 4.868170 4.722987 17 S 2.855239 2.400000 2.998254 3.149040 3.527006 18 O 3.949082 3.066708 4.114641 4.427534 4.599861 19 O 2.933048 2.926036 2.000000 2.518517 3.755199 6 7 8 9 10 6 H 0.000000 7 H 2.508937 0.000000 8 H 4.304571 4.926194 0.000000 9 C 3.468988 2.204816 3.484962 0.000000 10 C 3.970133 3.487009 2.191088 1.486940 0.000000 11 C 4.526824 2.678741 4.662813 1.340706 2.495354 12 C 5.293220 4.663365 2.661868 2.490104 1.341907 13 H 5.506752 3.757739 4.952430 2.137114 2.785253 14 H 4.702819 2.494020 5.606093 2.135613 3.493320 15 H 5.980324 4.953462 3.741255 2.777472 2.138533 16 H 5.925034 5.605257 2.474143 3.489035 2.135697 17 S 3.924183 3.670021 2.858283 3.059411 2.744712 18 O 5.289739 4.777702 3.161719 3.717291 3.108144 19 O 3.173562 2.367305 3.755228 2.512990 2.947278 11 12 13 14 15 11 C 0.000000 12 C 2.969039 0.000000 13 H 1.081051 2.737713 0.000000 14 H 1.080501 4.049443 1.802999 0.000000 15 H 2.735821 1.079945 2.129858 3.763862 0.000000 16 H 4.049177 1.080160 3.764646 5.129597 1.801183 17 S 4.105751 3.620897 4.669903 4.743483 4.349852 18 O 4.522445 3.463887 4.789364 5.271866 4.076322 19 O 3.435745 4.056812 4.244474 3.794920 4.602151 16 17 18 19 16 H 0.000000 17 S 4.018639 0.000000 18 O 3.652194 1.421346 0.000000 19 O 4.748356 1.451216 2.631603 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133211 -1.311442 1.578365 2 6 0 0.221402 0.056318 1.500383 3 6 0 -1.027288 -1.350015 -0.531834 4 6 0 -0.516982 -2.044162 0.541333 5 1 0 0.654745 -1.864012 2.360320 6 1 0 -0.466987 -3.128143 0.541572 7 1 0 -1.347215 -1.864738 -1.439279 8 1 0 0.802270 0.622791 2.229414 9 6 0 -1.431092 0.071758 -0.388489 10 6 0 -0.743593 0.829543 0.690444 11 6 0 -2.371991 0.597242 -1.186027 12 6 0 -0.985132 2.123821 0.949709 13 1 0 -2.716644 1.619053 -1.109938 14 1 0 -2.862860 0.042698 -1.972799 15 1 0 -1.691464 2.723650 0.395109 16 1 0 -0.485523 2.676010 1.732157 17 16 0 1.627647 0.040383 -0.444410 18 8 0 2.037658 1.394865 -0.576684 19 8 0 0.762357 -0.808842 -1.241979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935693 1.0836275 0.9262531 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.251732357038 -2.478266002928 2.982677673629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.418389084407 0.106425941528 2.835313050334 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.941292874055 -2.551158216041 -1.005020522260 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 -0.976955164930 -3.862907085636 1.022971202590 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 H5 Shell 5 S 6 bf 17 - 17 1.237289593916 -3.522473099391 4.460358471869 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 H6 Shell 6 S 6 bf 18 - 18 -0.882476722075 -5.911334235792 1.023422847136 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 H7 Shell 7 S 6 bf 19 - 19 -2.545866534016 -3.523844188089 -2.719843052917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.516069695550 1.176903732737 4.212981982718 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 C9 Shell 9 SP 6 bf 21 - 24 -2.704372034404 0.135602786707 -0.734137729742 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 C10 Shell 10 SP 6 bf 25 - 28 -1.405186425970 1.567609909479 1.304750155991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.482414231398 1.128624147999 -2.241266130311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.861628988962 4.013440516155 1.794690001833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.133713616495 3.059566593668 -2.097478758586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.410021397747 0.080687141686 -3.728049739334 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 -3.196403904839 5.146952020020 0.746647888535 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 -0.917505612767 5.056925340477 3.273302435057 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.075807033445 0.076313321884 -0.839813104819 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 3.850615444315 2.635912063541 -1.089774739320 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 1.440645259810 -1.528490618420 -2.347000086899 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 348.6752698442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825275371170E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.79D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17228 -1.10823 -1.07891 -1.01406 -0.99036 Alpha occ. eigenvalues -- -0.90038 -0.84491 -0.77031 -0.74382 -0.71716 Alpha occ. eigenvalues -- -0.63219 -0.60629 -0.59840 -0.58316 -0.54457 Alpha occ. eigenvalues -- -0.53886 -0.52590 -0.52166 -0.50946 -0.48982 Alpha occ. eigenvalues -- -0.47348 -0.45279 -0.44179 -0.43358 -0.42680 Alpha occ. eigenvalues -- -0.40170 -0.37250 -0.34755 -0.31076 Alpha virt. eigenvalues -- -0.03037 -0.01359 0.02236 0.02985 0.04391 Alpha virt. eigenvalues -- 0.08689 0.10543 0.13662 0.13892 0.15281 Alpha virt. eigenvalues -- 0.16622 0.17840 0.19096 0.19713 0.20815 Alpha virt. eigenvalues -- 0.21252 0.21358 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22731 0.22810 0.23825 0.28574 0.29520 Alpha virt. eigenvalues -- 0.30000 0.30795 0.33645 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17228 -1.10823 -1.07891 -1.01406 -0.99036 1 1 C 1S 0.08147 -0.26025 -0.20824 0.39124 -0.12331 2 1PX -0.00138 0.03347 0.03352 -0.01880 -0.03766 3 1PY 0.02969 -0.04775 -0.04766 -0.00122 -0.12332 4 1PZ -0.03117 0.07793 0.04542 -0.06130 -0.05203 5 2 C 1S 0.11415 -0.23870 -0.23198 0.16419 -0.34593 6 1PX 0.00003 0.05634 0.05669 0.03447 0.03769 7 1PY -0.00874 0.06213 0.02209 -0.17836 -0.05538 8 1PZ -0.04766 0.05180 0.03588 0.03116 0.00343 9 3 C 1S 0.06792 -0.27587 -0.20619 0.08564 0.38360 10 1PX 0.02293 -0.03895 0.01742 0.08027 -0.03472 11 1PY 0.02514 -0.04509 -0.03573 -0.12246 0.02122 12 1PZ 0.02227 -0.07240 -0.06425 0.10264 0.00247 13 4 C 1S 0.06357 -0.25916 -0.19146 0.33764 0.19031 14 1PX 0.00935 -0.01016 0.00839 0.04776 -0.06439 15 1PY 0.03617 -0.10373 -0.07348 0.06010 0.01987 16 1PZ -0.00337 0.01695 -0.00085 0.04877 -0.11707 17 5 H 1S 0.02145 -0.07639 -0.06309 0.15287 -0.05305 18 6 H 1S 0.01481 -0.07431 -0.05523 0.12673 0.07652 19 7 H 1S 0.01610 -0.08602 -0.06483 0.01156 0.17539 20 8 H 1S 0.03816 -0.06581 -0.07965 0.04686 -0.16331 21 9 C 1S 0.07979 -0.26862 -0.27083 -0.33528 0.27538 22 1PX 0.03347 -0.04435 -0.01091 0.08724 -0.09012 23 1PY -0.00455 0.03414 -0.00019 -0.14344 -0.12575 24 1PZ 0.01581 -0.03341 -0.03500 0.04893 -0.14653 25 10 C 1S 0.10440 -0.24403 -0.28308 -0.27889 -0.33873 26 1PX 0.02858 -0.00273 0.00571 0.10119 -0.08077 27 1PY -0.02670 0.06638 0.02984 -0.12885 -0.11803 28 1PZ -0.01119 0.01592 0.00628 0.07489 -0.14009 29 11 C 1S 0.02246 -0.11453 -0.14684 -0.36008 0.28202 30 1PX 0.01531 -0.04995 -0.05184 -0.08268 0.05630 31 1PY -0.00534 0.02921 0.02606 0.01683 -0.08479 32 1PZ 0.01039 -0.04180 -0.05039 -0.07961 0.02629 33 12 C 1S 0.03623 -0.09657 -0.15263 -0.30204 -0.34617 34 1PX 0.01030 -0.00774 -0.01145 0.00838 -0.05034 35 1PY -0.02482 0.06138 0.07803 0.08983 0.10714 36 1PZ -0.00658 0.01360 0.01723 0.04892 -0.01307 37 13 H 1S 0.00769 -0.03807 -0.05457 -0.15488 0.07912 38 14 H 1S 0.00626 -0.03859 -0.04868 -0.12547 0.13141 39 15 H 1S 0.01059 -0.03375 -0.05552 -0.13738 -0.10917 40 16 H 1S 0.01268 -0.03006 -0.05174 -0.09906 -0.15099 41 17 S 1S 0.62015 0.06662 0.10128 0.00382 -0.01072 42 1PX -0.08674 0.18611 -0.14776 0.01916 0.02817 43 1PY 0.13042 0.29173 -0.26640 0.01774 0.02561 44 1PZ -0.13964 0.01809 -0.15586 0.04458 -0.03608 45 1D 0 -0.03935 -0.02386 0.01346 -0.00215 -0.00837 46 1D+1 0.02682 -0.01679 0.03815 -0.00770 0.00171 47 1D-1 0.02302 -0.02320 0.04001 -0.00721 -0.00490 48 1D+2 -0.04918 -0.04238 0.02071 -0.00386 -0.00595 49 1D-2 0.07225 0.00703 0.02072 -0.00009 0.00578 50 18 O 1S 0.46553 0.46177 -0.31685 0.04378 0.08002 51 1PX -0.09652 -0.03289 0.01707 0.00095 0.00280 52 1PY -0.24697 -0.15390 0.07201 -0.01101 -0.01717 53 1PZ 0.00587 0.01684 -0.03342 0.00825 -0.00949 54 19 O 1S 0.39781 -0.34231 0.53511 -0.07526 0.02006 55 1PX 0.11816 -0.00887 0.13681 -0.02067 -0.05002 56 1PY 0.15855 -0.03024 0.10096 -0.03012 -0.01630 57 1PZ 0.12211 -0.09196 0.08117 0.01061 0.00278 6 7 8 9 10 O O O O O Eigenvalues -- -0.90038 -0.84491 -0.77031 -0.74382 -0.71716 1 1 C 1S 0.28898 0.27610 -0.06505 -0.13966 0.20698 2 1PX 0.08274 -0.01682 0.08395 -0.01302 0.10938 3 1PY 0.14160 -0.24091 0.19056 0.00421 0.01024 4 1PZ 0.10016 -0.01918 0.09320 -0.07929 0.13264 5 2 C 1S 0.27064 -0.24191 0.27588 0.03887 -0.13583 6 1PX 0.05863 0.04529 0.12509 0.04771 0.10624 7 1PY -0.16393 -0.11769 0.05694 0.10117 -0.23460 8 1PZ 0.06876 0.06540 0.16185 -0.06587 0.08313 9 3 C 1S -0.32217 -0.18869 0.26092 0.01349 0.13884 10 1PX -0.05809 0.04692 -0.04209 -0.02121 -0.11616 11 1PY 0.13797 -0.14339 -0.12570 -0.11007 0.21398 12 1PZ -0.06910 0.06061 -0.15914 0.07176 -0.11039 13 4 C 1S -0.26588 0.31017 -0.09925 0.11014 -0.23646 14 1PX 0.09522 0.10058 -0.08557 -0.04564 0.02558 15 1PY 0.02000 -0.08895 -0.00475 -0.05059 0.13079 16 1PZ 0.18979 0.16313 -0.19064 -0.07190 0.06728 17 5 H 1S 0.15109 0.18297 -0.02351 -0.10354 0.18298 18 6 H 1S -0.12855 0.19339 -0.04468 0.07847 -0.18743 19 7 H 1S -0.13868 -0.07986 0.24253 0.00208 0.07667 20 8 H 1S 0.11587 -0.10292 0.24715 0.03939 -0.06789 21 9 C 1S 0.12529 -0.15390 -0.23072 -0.09298 0.18751 22 1PX -0.14423 -0.16343 -0.11807 -0.04219 0.03470 23 1PY 0.10914 0.15439 -0.17755 0.01495 -0.18164 24 1PZ -0.11591 -0.09442 -0.21894 -0.02424 -0.05695 25 10 C 1S -0.14268 -0.13877 -0.22144 -0.01315 -0.20152 26 1PX 0.03205 -0.11132 0.15516 0.08397 -0.12462 27 1PY -0.16743 0.25085 0.13564 0.00503 0.07964 28 1PZ -0.02163 -0.00194 0.22991 0.04206 -0.11221 29 11 C 1S 0.37115 0.26651 0.17360 0.10508 -0.22880 30 1PX 0.01890 -0.05715 -0.11102 -0.06220 0.14487 31 1PY -0.01362 0.07553 -0.04030 0.02757 -0.13605 32 1PZ 0.01395 -0.02432 -0.14350 -0.05028 0.09189 33 12 C 1S -0.32189 0.31962 0.18276 -0.02772 0.24360 34 1PX -0.01573 -0.05060 0.04987 0.02979 -0.07557 35 1PY 0.03462 0.07838 0.13414 -0.00074 0.20922 36 1PZ -0.00065 -0.01861 0.11057 0.01487 -0.00163 37 13 H 1S 0.15548 0.17995 0.08098 0.07347 -0.19893 38 14 H 1S 0.16384 0.12603 0.18462 0.07995 -0.14943 39 15 H 1S -0.12585 0.20283 0.08430 -0.02521 0.20558 40 16 H 1S -0.14213 0.14933 0.18627 0.00037 0.16054 41 17 S 1S 0.03682 -0.00720 -0.05476 0.48741 0.17094 42 1PX -0.00650 0.04251 0.00346 0.00083 0.01946 43 1PY -0.01826 -0.02080 0.00992 -0.05146 -0.01471 44 1PZ 0.02582 -0.05628 0.03645 0.06507 -0.00218 45 1D 0 0.00701 -0.00070 0.00016 0.00735 0.00065 46 1D+1 -0.00059 0.00681 -0.00344 -0.00362 0.00189 47 1D-1 0.00225 0.00518 -0.00197 0.00321 -0.00527 48 1D+2 0.00246 -0.00896 -0.00225 0.00838 0.00402 49 1D-2 -0.00156 0.00749 0.00028 -0.00962 -0.00002 50 18 O 1S -0.04425 0.03243 0.06035 -0.47640 -0.15858 51 1PX 0.00059 0.01525 0.00785 -0.07427 -0.01847 52 1PY -0.00323 -0.00434 0.02567 -0.23331 -0.09919 53 1PZ 0.00603 -0.01603 0.01460 0.04196 0.00082 54 19 O 1S -0.04027 0.03900 0.10955 -0.47511 -0.16348 55 1PX 0.05189 0.07237 -0.07568 0.18880 0.02763 56 1PY 0.03090 -0.00534 -0.06281 0.14830 0.07434 57 1PZ -0.00675 -0.02028 -0.02491 0.16704 0.05316 11 12 13 14 15 O O O O O Eigenvalues -- -0.63219 -0.60629 -0.59840 -0.58316 -0.54457 1 1 C 1S -0.02780 -0.02347 -0.17117 0.05048 -0.01098 2 1PX -0.14381 0.15967 -0.08766 -0.13697 0.10407 3 1PY 0.22342 0.23561 0.11327 0.14395 -0.04216 4 1PZ -0.26618 0.12330 -0.11362 0.10533 0.10273 5 2 C 1S -0.01966 0.06115 0.18440 0.00552 -0.01533 6 1PX -0.10842 0.17555 0.11790 -0.22103 0.07589 7 1PY -0.21260 -0.19827 0.09491 -0.12480 0.03068 8 1PZ -0.17946 0.13975 0.14449 0.12852 0.01367 9 3 C 1S -0.02005 0.07519 -0.15369 0.07950 0.04176 10 1PX 0.13803 0.10087 -0.00944 -0.20972 -0.06410 11 1PY 0.09038 -0.28244 0.04223 -0.10402 0.00159 12 1PZ 0.22381 -0.00363 0.24055 0.12725 0.03067 13 4 C 1S -0.04567 -0.03083 0.18746 -0.02359 -0.01952 14 1PX -0.00426 -0.09580 -0.07117 -0.21496 -0.04551 15 1PY 0.37020 -0.04735 -0.13733 0.10901 -0.06668 16 1PZ -0.04170 -0.29457 -0.01412 -0.01787 -0.05196 17 5 H 1S -0.26305 0.01771 -0.21238 -0.01783 0.10035 18 6 H 1S -0.25962 0.01178 0.18389 -0.09242 0.03409 19 7 H 1S -0.18451 0.10303 -0.23287 0.04176 0.00995 20 8 H 1S -0.19192 0.07794 0.23639 -0.06816 0.03419 21 9 C 1S -0.10163 -0.03216 0.20598 -0.03751 -0.01284 22 1PX 0.09857 0.03057 -0.16837 -0.12899 0.07681 23 1PY -0.06321 0.28242 0.05616 -0.07696 -0.03892 24 1PZ 0.09582 0.14852 -0.05766 0.12704 0.02771 25 10 C 1S -0.10694 -0.01773 -0.20436 0.06196 0.00908 26 1PX 0.01511 -0.21076 0.00360 -0.14997 0.01971 27 1PY -0.14239 0.01612 -0.14247 0.00431 0.02373 28 1PZ -0.02910 -0.22976 -0.00342 0.15292 -0.06690 29 11 C 1S 0.08677 -0.02805 -0.04449 0.00146 -0.00309 30 1PX -0.18114 0.02416 0.23521 -0.10591 -0.06011 31 1PY 0.15102 0.31066 -0.09871 -0.04056 0.02724 32 1PZ -0.12439 0.15995 0.26196 0.01500 -0.07369 33 12 C 1S 0.09653 -0.03550 0.04254 -0.00425 -0.00159 34 1PX -0.09126 -0.22220 -0.03920 -0.05404 -0.00063 35 1PY 0.25499 -0.00549 0.30615 -0.13459 -0.00622 36 1PZ 0.00715 -0.25097 0.10644 0.04345 -0.05883 37 13 H 1S 0.17548 0.18771 -0.12084 -0.00288 0.02896 38 14 H 1S 0.10194 -0.19583 -0.19416 0.04065 0.04641 39 15 H 1S 0.18318 0.16709 0.11342 -0.04521 0.01842 40 16 H 1S 0.10480 -0.19911 0.17063 -0.04713 -0.03096 41 17 S 1S -0.02743 0.03464 -0.04927 -0.03078 -0.06161 42 1PX -0.05850 0.03629 0.02631 0.25342 -0.35838 43 1PY -0.01581 -0.01885 -0.06046 -0.12924 -0.16241 44 1PZ 0.05428 0.05643 -0.03928 -0.36587 -0.09266 45 1D 0 -0.00958 -0.00586 0.01263 0.03310 0.02476 46 1D+1 -0.00311 -0.00644 0.00675 0.00826 0.04065 47 1D-1 -0.00417 -0.00240 0.01681 0.01064 0.02415 48 1D+2 0.00436 -0.00661 -0.00100 -0.00544 0.03891 49 1D-2 0.00597 0.00557 0.00446 0.01317 -0.01857 50 18 O 1S 0.06312 -0.01184 0.08369 0.04159 0.28998 51 1PX -0.00518 0.02180 0.05936 0.21501 -0.11858 52 1PY 0.05965 -0.03116 0.08580 -0.02757 0.52460 53 1PZ 0.01687 0.03126 -0.02217 -0.26720 -0.12610 54 19 O 1S -0.02000 0.01866 0.00419 -0.06889 -0.28339 55 1PX -0.05750 -0.01665 0.14875 0.44062 0.16884 56 1PY -0.00816 -0.08877 0.01524 0.05736 0.37174 57 1PZ 0.09958 0.02862 -0.02361 -0.20753 0.31797 16 17 18 19 20 O O O O O Eigenvalues -- -0.53886 -0.52590 -0.52166 -0.50946 -0.48982 1 1 C 1S 0.01968 -0.04916 0.02382 0.05298 0.01028 2 1PX 0.04495 0.09261 -0.07505 0.02379 -0.18949 3 1PY 0.03269 -0.27447 0.05316 -0.13542 -0.20573 4 1PZ -0.13896 0.19336 -0.07869 0.08245 -0.27782 5 2 C 1S -0.05355 -0.05287 -0.02854 -0.07189 0.08014 6 1PX 0.11173 0.20507 0.12651 -0.10048 0.06946 7 1PY -0.06791 0.29813 -0.03714 0.08360 0.25610 8 1PZ -0.02460 0.24560 0.17980 -0.06334 0.03063 9 3 C 1S -0.00313 0.06280 0.00973 0.08112 0.06828 10 1PX 0.07730 0.06944 0.10783 0.03045 -0.10327 11 1PY -0.05296 0.23224 -0.02466 -0.10570 0.09209 12 1PZ 0.05879 0.33521 0.21928 -0.02978 -0.24051 13 4 C 1S -0.00790 0.01346 0.05826 -0.05963 0.00976 14 1PX 0.07078 -0.07976 -0.06126 -0.00534 0.17931 15 1PY 0.19678 0.15470 0.30099 0.15794 0.17198 16 1PZ -0.06608 -0.06160 -0.06224 -0.04559 0.31872 17 5 H 1S -0.05949 0.21629 -0.08021 0.13845 -0.14116 18 6 H 1S -0.14031 -0.10429 -0.18832 -0.14935 -0.11716 19 7 H 1S -0.03777 -0.26602 -0.14803 0.08284 0.18082 20 8 H 1S -0.02250 0.28123 0.10063 -0.06737 0.18315 21 9 C 1S -0.01907 0.06459 -0.03828 0.01137 -0.05267 22 1PX -0.17078 0.15571 -0.14108 -0.06591 0.00922 23 1PY 0.04074 -0.19776 0.03843 0.12033 -0.07963 24 1PZ -0.12836 0.18182 -0.15781 -0.01439 -0.12661 25 10 C 1S -0.00031 -0.01601 -0.06961 -0.02224 -0.04816 26 1PX -0.03914 -0.07130 -0.05605 0.09732 0.10251 27 1PY 0.26113 0.00904 0.33606 -0.08758 0.06292 28 1PZ 0.05907 -0.05818 0.04146 0.08872 0.05963 29 11 C 1S 0.00729 0.00945 0.01739 0.03727 -0.03133 30 1PX 0.11642 -0.20352 0.12747 0.10856 0.05774 31 1PY -0.17282 0.12671 -0.05426 0.39316 0.24035 32 1PZ 0.07334 -0.10800 0.10228 0.29711 0.10087 33 12 C 1S 0.00649 -0.02151 -0.00020 -0.03803 -0.02594 34 1PX 0.09308 -0.00464 0.07927 0.28734 -0.18812 35 1PY -0.26150 -0.01221 -0.28096 0.07455 -0.00982 36 1PZ -0.00312 0.00188 -0.05192 0.36423 -0.26509 37 13 H 1S -0.14237 0.13478 -0.05836 0.25861 0.16107 38 14 H 1S -0.01325 0.07592 -0.07317 -0.31967 -0.18192 39 15 H 1S -0.15014 -0.01026 -0.13476 -0.23810 0.18805 40 16 H 1S -0.06538 -0.00735 -0.10367 0.29145 -0.22204 41 17 S 1S 0.09568 0.01091 -0.08180 0.00709 0.01874 42 1PX 0.12533 0.12839 -0.19856 -0.01368 0.05852 43 1PY -0.28047 -0.03200 0.22649 -0.02490 -0.06921 44 1PZ 0.25309 0.03875 -0.13571 -0.02557 -0.06630 45 1D 0 -0.03091 -0.01187 0.01245 -0.00386 0.01723 46 1D+1 -0.00245 0.00039 0.00837 -0.00019 -0.00430 47 1D-1 0.05017 0.01342 -0.03964 -0.00154 -0.00601 48 1D+2 -0.01210 -0.00569 -0.00183 0.00064 0.02112 49 1D-2 0.05428 0.02496 -0.04236 0.00164 0.00006 50 18 O 1S 0.16961 -0.01741 -0.10549 0.01689 0.03544 51 1PX 0.27294 0.13192 -0.33511 -0.00083 0.13113 52 1PY 0.15036 -0.08015 -0.05714 0.02747 0.04100 53 1PZ 0.23657 0.06960 -0.14452 -0.03531 -0.11137 54 19 O 1S -0.02722 0.04943 0.00246 -0.03464 -0.04226 55 1PX 0.16763 0.02029 -0.18986 0.01699 0.06391 56 1PY -0.28848 -0.09860 0.23191 -0.00109 0.03219 57 1PZ 0.33006 0.01974 -0.12458 0.05704 -0.02442 21 22 23 24 25 O O O O O Eigenvalues -- -0.47348 -0.45279 -0.44179 -0.43358 -0.42680 1 1 C 1S 0.01534 -0.02148 -0.02289 0.00966 0.01347 2 1PX -0.16021 -0.09043 -0.07070 0.04542 -0.19337 3 1PY -0.05034 0.24303 0.00092 0.01756 -0.08636 4 1PZ 0.11619 -0.09040 0.17434 0.15811 -0.05416 5 2 C 1S -0.01621 -0.02105 0.01234 0.01981 -0.03218 6 1PX -0.14586 0.08276 -0.29595 -0.12805 0.02044 7 1PY 0.05032 -0.26851 0.04689 0.01216 0.07230 8 1PZ 0.01643 0.16700 0.09238 -0.16356 0.24708 9 3 C 1S 0.01604 0.01223 -0.01889 0.01320 -0.03164 10 1PX -0.25691 -0.11196 0.15861 0.02573 0.05478 11 1PY -0.04532 0.29678 0.09894 0.00164 -0.23584 12 1PZ 0.06730 -0.07985 0.00130 0.15756 -0.14961 13 4 C 1S -0.01224 0.02725 -0.01749 0.01111 0.01481 14 1PX -0.22586 0.01308 0.03222 -0.16352 0.03085 15 1PY 0.02011 -0.26581 -0.09768 -0.00264 0.16513 16 1PZ 0.14300 0.15006 -0.06634 -0.11676 0.10604 17 5 H 1S 0.03702 -0.21292 0.06685 0.11914 -0.07078 18 6 H 1S -0.03057 0.23127 0.07256 0.00148 -0.12948 19 7 H 1S 0.03750 -0.03003 -0.09469 -0.11822 0.17844 20 8 H 1S -0.03833 0.00295 -0.05767 -0.13393 0.16787 21 9 C 1S -0.03486 0.05288 -0.03000 -0.04642 -0.00472 22 1PX -0.24804 0.12695 -0.16869 0.03371 0.01459 23 1PY -0.12238 -0.23107 -0.10851 -0.00574 0.27953 24 1PZ 0.12897 0.03544 -0.04125 -0.26223 0.18721 25 10 C 1S -0.01334 -0.05997 -0.01584 0.00109 0.02344 26 1PX -0.07976 -0.18115 -0.12625 0.27899 -0.28347 27 1PY -0.05104 0.20622 -0.07480 0.05668 -0.14825 28 1PZ 0.19024 0.00200 0.36329 0.04066 -0.08286 29 11 C 1S -0.00918 -0.02916 0.01702 0.02489 -0.00500 30 1PX -0.11952 -0.10954 -0.00196 0.18870 -0.04325 31 1PY 0.00435 0.26886 -0.02016 0.04525 -0.15929 32 1PZ 0.18732 -0.00172 0.13690 -0.01494 -0.07844 33 12 C 1S -0.00794 0.03322 -0.00018 0.00551 -0.02574 34 1PX -0.17964 0.13164 -0.29485 0.02196 -0.05674 35 1PY -0.02258 -0.22218 -0.07424 0.03040 0.05602 36 1PZ -0.01934 0.14610 0.05655 -0.19575 0.20706 37 13 H 1S 0.04466 0.20305 0.01304 0.00842 -0.13149 38 14 H 1S -0.07006 -0.08735 -0.06726 -0.07192 0.13973 39 15 H 1S 0.08818 -0.19435 0.10227 0.09175 -0.06057 40 16 H 1S -0.08785 0.06054 -0.11137 -0.09834 0.11903 41 17 S 1S -0.01106 0.01128 -0.01388 -0.00410 -0.00885 42 1PX -0.14210 0.01705 -0.05032 0.06375 -0.02209 43 1PY 0.08232 -0.00236 -0.00799 0.03211 0.03370 44 1PZ 0.22926 0.04640 -0.01896 0.01931 0.00711 45 1D 0 -0.01110 -0.00216 -0.07528 0.03382 -0.00577 46 1D+1 0.04754 0.02936 -0.01127 0.05435 0.05548 47 1D-1 0.10003 0.01918 -0.06756 0.04964 0.02931 48 1D+2 -0.05400 0.03758 0.01622 0.11301 0.07789 49 1D-2 -0.01629 0.03205 0.07968 0.04618 0.06171 50 18 O 1S -0.01317 0.00492 -0.00717 0.00270 0.00009 51 1PX -0.30422 0.16083 0.09992 0.47180 0.28929 52 1PY 0.10104 -0.01036 -0.14996 -0.01377 -0.02861 53 1PZ 0.56883 0.14972 -0.24864 0.26377 0.18570 54 19 O 1S 0.07551 0.00164 -0.03690 0.01383 -0.02239 55 1PX 0.09493 -0.11262 -0.32956 -0.14121 -0.21361 56 1PY 0.01467 0.17508 -0.02442 0.43853 0.36451 57 1PZ -0.04741 0.02826 0.47825 -0.16864 0.07811 26 27 28 29 30 O O O O V Eigenvalues -- -0.40170 -0.37250 -0.34755 -0.31076 -0.03037 1 1 C 1S -0.01843 0.02075 -0.00689 0.00483 0.00465 2 1PX 0.38413 -0.13456 -0.18471 -0.17995 -0.33323 3 1PY -0.05658 0.01666 -0.00651 0.04790 0.02906 4 1PZ -0.22589 0.05737 0.13162 0.11872 0.24195 5 2 C 1S 0.02263 0.00682 -0.02521 -0.03442 0.02615 6 1PX 0.24220 0.10723 -0.00741 -0.31058 0.23149 7 1PY 0.01131 -0.02505 -0.00354 0.00116 -0.00488 8 1PZ -0.28794 -0.07250 0.01400 0.30500 -0.21721 9 3 C 1S 0.00216 -0.03627 -0.02317 0.02422 0.03158 10 1PX -0.00830 -0.24928 -0.02625 0.33290 0.36358 11 1PY 0.00909 -0.08758 -0.01501 0.08510 0.08595 12 1PZ 0.00844 0.05095 0.03622 -0.12514 -0.14558 13 4 C 1S -0.02505 -0.00714 0.01148 -0.00546 0.00869 14 1PX 0.22221 -0.30508 -0.25396 0.35120 -0.11534 15 1PY -0.01257 -0.00991 0.00458 -0.01378 -0.00427 16 1PZ -0.12308 0.20543 0.12350 -0.17295 0.03725 17 5 H 1S 0.03417 -0.01538 0.00880 -0.02710 0.01242 18 6 H 1S 0.00158 -0.00737 -0.00589 0.02805 0.01616 19 7 H 1S -0.00665 0.04547 -0.02190 -0.01583 -0.00540 20 8 H 1S -0.03718 0.00096 -0.00830 0.01526 -0.01367 21 9 C 1S -0.00784 -0.02259 -0.01311 0.01824 -0.00245 22 1PX -0.32108 -0.20088 0.02435 -0.10906 0.14557 23 1PY -0.14916 -0.02453 0.04576 -0.06287 0.04616 24 1PZ 0.25908 0.19658 -0.02436 0.10534 -0.14376 25 10 C 1S 0.01007 0.00394 -0.01255 -0.00586 -0.03138 26 1PX -0.08577 0.23610 -0.06465 0.14644 0.13105 27 1PY -0.03645 0.09771 -0.00099 0.04872 0.08079 28 1PZ 0.12793 -0.27625 0.01892 -0.10797 -0.13956 29 11 C 1S 0.00149 -0.00530 0.00237 0.00748 0.01081 30 1PX -0.29236 -0.24189 0.05165 -0.24244 -0.26888 31 1PY -0.11088 -0.10081 0.00876 -0.10758 -0.11916 32 1PZ 0.28428 0.20961 -0.04600 0.23051 0.25964 33 12 C 1S 0.00859 0.00152 0.00151 -0.00720 0.01436 34 1PX -0.10714 0.32278 -0.05178 0.27796 -0.27653 35 1PY -0.05327 0.11049 -0.02610 0.11321 -0.11941 36 1PZ 0.08390 -0.25570 0.05843 -0.26168 0.24837 37 13 H 1S 0.00935 -0.01003 -0.01071 -0.00194 -0.00340 38 14 H 1S -0.01487 0.00792 0.00736 0.00078 -0.00217 39 15 H 1S 0.00430 -0.01771 -0.01046 0.01110 -0.01100 40 16 H 1S -0.01088 0.01968 0.00651 -0.00676 -0.00074 41 17 S 1S 0.06850 -0.07706 0.46511 0.14314 -0.02805 42 1PX 0.00127 -0.06671 0.10782 0.11322 -0.23398 43 1PY 0.01652 0.03948 -0.15165 -0.06430 0.09192 44 1PZ 0.03686 0.06511 0.25941 -0.09806 -0.03337 45 1D 0 0.06683 -0.04889 0.11394 0.02818 0.03033 46 1D+1 -0.01005 -0.02174 -0.07243 0.01501 -0.02925 47 1D-1 -0.03373 -0.05124 -0.12651 0.01894 0.03345 48 1D+2 0.07723 0.01444 0.13243 0.02296 -0.01504 49 1D-2 -0.04526 0.07489 -0.22215 -0.08126 0.01519 50 18 O 1S 0.00546 -0.00537 0.02021 -0.00484 -0.00404 51 1PX 0.14540 0.15004 -0.00368 -0.07053 0.14690 52 1PY 0.07644 -0.15630 0.40911 0.16985 -0.03135 53 1PZ -0.09472 -0.21689 -0.25521 0.13986 0.00184 54 19 O 1S 0.01476 0.05591 0.01922 -0.06229 -0.06053 55 1PX -0.12259 -0.18210 -0.33437 -0.01319 0.20203 56 1PY 0.19427 -0.05051 -0.11867 0.02200 -0.09414 57 1PZ -0.24570 0.26759 -0.25611 -0.11012 -0.10761 31 32 33 34 35 V V V V V Eigenvalues -- -0.01359 0.02236 0.02985 0.04391 0.08689 1 1 C 1S 0.00446 0.00108 0.01275 0.04153 -0.01832 2 1PX 0.12423 -0.11458 0.31584 -0.25986 0.25682 3 1PY 0.01587 -0.00164 -0.00472 0.03510 0.03000 4 1PZ -0.07436 0.06938 -0.22236 0.15776 -0.12191 5 2 C 1S 0.04071 -0.00663 -0.05827 0.00659 -0.05848 6 1PX 0.12625 -0.02166 -0.31342 0.07740 -0.17164 7 1PY 0.00089 0.00963 -0.00309 0.00942 -0.00574 8 1PZ -0.13190 0.00356 0.32256 -0.07229 0.22054 9 3 C 1S 0.00589 0.00323 -0.03183 -0.02134 0.03306 10 1PX 0.13630 -0.04331 -0.30591 -0.29993 0.32712 11 1PY 0.04144 -0.01736 -0.06889 -0.09212 0.09921 12 1PZ -0.06205 0.01412 0.11724 0.13679 -0.12094 13 4 C 1S 0.01424 0.00483 0.02083 -0.03326 0.01770 14 1PX -0.27914 0.11884 0.00543 0.37022 -0.25563 15 1PY -0.00162 0.00763 0.01743 -0.00989 0.00722 16 1PZ 0.15061 -0.08881 -0.00766 -0.18191 0.19469 17 5 H 1S 0.01064 -0.00174 -0.02244 -0.01831 -0.01550 18 6 H 1S 0.00333 -0.00375 -0.02253 0.00361 0.01448 19 7 H 1S -0.00112 0.00398 -0.01421 -0.01209 0.03994 20 8 H 1S 0.00659 -0.01015 0.00457 0.00441 -0.01746 21 9 C 1S -0.01794 0.01074 0.00395 0.00675 -0.01504 22 1PX 0.08434 0.10451 0.29049 -0.19476 -0.29465 23 1PY 0.07111 0.03005 0.11477 -0.10269 -0.07812 24 1PZ -0.07341 -0.08926 -0.26377 0.16024 0.30133 25 10 C 1S 0.02661 0.00178 0.02884 0.01187 0.01776 26 1PX 0.07609 0.06919 0.22030 0.31450 0.33663 27 1PY -0.00565 0.02833 0.05540 0.10876 0.09851 28 1PZ -0.01712 -0.07275 -0.16678 -0.31267 -0.20612 29 11 C 1S 0.01059 -0.00293 -0.00760 -0.01086 0.01771 30 1PX -0.12281 -0.10382 -0.28386 0.15433 0.20765 31 1PY -0.06189 -0.03898 -0.10834 0.07192 0.06980 32 1PZ 0.12998 0.08976 0.24775 -0.15681 -0.15673 33 12 C 1S 0.00016 0.00083 -0.01589 0.00357 -0.00934 34 1PX -0.07360 -0.07817 -0.21047 -0.28479 -0.18728 35 1PY -0.02506 -0.02792 -0.05340 -0.10697 -0.05298 36 1PZ 0.06411 0.07003 0.18576 0.25304 0.17170 37 13 H 1S -0.00850 0.00298 0.00496 0.00928 -0.01342 38 14 H 1S 0.00339 -0.00109 -0.00327 -0.00511 0.01096 39 15 H 1S 0.00658 -0.00179 0.00998 -0.00466 0.01494 40 16 H 1S -0.00295 0.00077 -0.00355 0.00399 -0.01440 41 17 S 1S -0.03807 -0.16635 0.07052 0.02032 -0.01270 42 1PX 0.53566 0.28924 -0.09551 0.16037 -0.13151 43 1PY -0.21160 -0.32569 0.08758 0.06885 -0.19265 44 1PZ -0.41919 0.54839 0.00726 -0.16627 0.07809 45 1D 0 -0.05607 -0.03943 -0.00304 -0.00787 -0.02800 46 1D+1 0.02069 0.10761 -0.01535 -0.00835 -0.00608 47 1D-1 0.02016 -0.01183 -0.02094 0.00560 -0.02856 48 1D+2 -0.00600 -0.09828 0.03194 0.05886 -0.07512 49 1D-2 -0.03588 0.10081 -0.03014 -0.03934 0.01836 50 18 O 1S 0.00739 0.10118 -0.02497 -0.03778 0.06300 51 1PX -0.29416 -0.26136 0.07791 -0.03046 0.00215 52 1PY 0.07819 -0.21354 0.04812 0.09494 -0.11934 53 1PZ 0.21291 -0.23452 0.00086 0.06263 -0.00923 54 19 O 1S -0.01571 0.09912 0.01147 0.03329 -0.05613 55 1PX -0.22821 0.10096 -0.04920 -0.12847 0.02817 56 1PY 0.09511 0.37620 -0.10246 -0.02291 0.03028 57 1PZ 0.18476 -0.04391 0.01028 0.11572 -0.12483 36 37 38 39 40 V V V V V Eigenvalues -- 0.10543 0.13662 0.13892 0.15281 0.16622 1 1 C 1S 0.00139 -0.00283 -0.01654 0.11796 -0.13600 2 1PX 0.09460 0.01182 0.03334 -0.09054 0.22674 3 1PY 0.02268 0.15306 0.05233 -0.02032 0.41070 4 1PZ -0.03756 -0.01334 0.15348 -0.22248 0.29692 5 2 C 1S -0.02230 0.13090 -0.09723 0.14237 0.02777 6 1PX -0.02549 -0.19334 0.23625 -0.23192 -0.04542 7 1PY -0.00895 0.25535 -0.07085 0.19010 0.31759 8 1PZ 0.05312 -0.17452 0.14870 -0.17326 -0.06275 9 3 C 1S 0.01931 0.21912 0.00925 -0.23894 -0.07467 10 1PX 0.17808 -0.13104 -0.02326 0.08341 0.10121 11 1PY 0.04121 0.43398 -0.01619 -0.29231 -0.21875 12 1PZ -0.06818 0.03891 0.14028 -0.07853 0.17536 13 4 C 1S 0.01732 -0.00671 0.01673 -0.07636 0.16306 14 1PX -0.09423 0.03030 0.12809 -0.14008 0.23047 15 1PY 0.01016 0.08203 0.02490 -0.11710 0.16687 16 1PZ 0.07664 -0.01422 0.12750 -0.16454 0.43095 17 5 H 1S -0.01006 0.11912 -0.11965 0.13054 -0.00241 18 6 H 1S 0.00542 0.15344 0.00791 -0.08219 0.02513 19 7 H 1S 0.03417 0.03264 0.14320 0.01790 0.16356 20 8 H 1S -0.02456 -0.03649 -0.17302 0.03179 -0.15795 21 9 C 1S 0.01336 -0.10660 0.20910 0.41096 0.05166 22 1PX -0.03454 -0.09253 0.26512 0.18559 0.04355 23 1PY -0.01682 0.49371 0.24029 -0.16266 -0.20502 24 1PZ 0.06560 0.10804 0.33178 0.17469 -0.08492 25 10 C 1S 0.00619 -0.20619 -0.11467 -0.39708 -0.03868 26 1PX 0.06916 -0.13835 0.35129 -0.04979 -0.17023 27 1PY 0.01205 0.31004 0.08658 0.30225 0.06099 28 1PZ -0.00196 -0.04575 0.48831 0.01592 -0.12826 29 11 C 1S 0.00795 -0.04630 0.02436 -0.07996 -0.00097 30 1PX 0.03663 -0.06426 0.06482 -0.01627 -0.00197 31 1PY 0.00710 0.11558 0.00685 0.01882 -0.05298 32 1PZ -0.01689 -0.01448 0.10376 -0.02817 -0.00718 33 12 C 1S -0.00485 -0.05218 0.01027 0.06386 -0.00779 34 1PX -0.02404 -0.04943 0.07261 -0.00443 -0.02312 35 1PY -0.00398 0.12872 0.01705 -0.03028 0.02928 36 1PZ 0.02649 0.00532 0.06053 0.00687 -0.03147 37 13 H 1S -0.00240 -0.16004 -0.04740 0.06533 0.07725 38 14 H 1S 0.00561 0.10806 0.14632 0.06472 -0.05341 39 15 H 1S 0.01110 -0.09135 0.12892 -0.05464 -0.06692 40 16 H 1S -0.00927 -0.00060 -0.17231 -0.06335 0.04501 41 17 S 1S -0.00911 -0.00187 0.00281 0.00028 -0.00022 42 1PX 0.33703 0.00546 -0.01844 0.00670 -0.00248 43 1PY 0.59846 0.01319 -0.01946 -0.00143 -0.01329 44 1PZ 0.21885 -0.00127 -0.00949 -0.00822 -0.00445 45 1D 0 0.11721 0.00535 -0.00296 -0.00220 -0.00306 46 1D+1 0.15457 -0.00311 -0.00765 -0.00401 -0.00499 47 1D-1 0.16720 0.00790 -0.01160 -0.00196 -0.00447 48 1D+2 0.17463 0.00060 -0.00584 0.00450 -0.00114 49 1D-2 0.03108 0.00063 -0.00577 0.00180 -0.00449 50 18 O 1S -0.17174 -0.00355 0.00577 -0.00052 0.00367 51 1PX 0.00323 0.00150 0.00375 -0.00245 -0.00130 52 1PY 0.28809 0.00503 -0.00976 0.00175 -0.00583 53 1PZ -0.17083 -0.00197 0.00722 0.00291 0.00356 54 19 O 1S 0.16121 0.00250 -0.00322 -0.00022 -0.00092 55 1PX 0.25800 0.01297 -0.01788 -0.01067 -0.01223 56 1PY 0.08984 -0.00363 -0.00870 0.00249 0.00161 57 1PZ 0.23721 0.00040 -0.00714 0.00660 -0.00208 41 42 43 44 45 V V V V V Eigenvalues -- 0.17840 0.19096 0.19713 0.20815 0.21252 1 1 C 1S 0.22397 0.48418 0.06412 -0.25473 0.08760 2 1PX -0.05700 0.02084 0.12066 -0.07433 0.05439 3 1PY 0.38796 0.05964 -0.18433 -0.06703 -0.11222 4 1PZ -0.09235 -0.01330 0.19844 -0.06832 0.09616 5 2 C 1S -0.33900 -0.17651 0.20278 0.19010 -0.16556 6 1PX 0.18092 0.02712 0.06408 0.05402 -0.13664 7 1PY 0.29830 0.27103 -0.00214 -0.16023 -0.17853 8 1PZ 0.09758 -0.02423 0.08491 0.07524 -0.19116 9 3 C 1S -0.27637 0.30251 0.03201 -0.03145 -0.23163 10 1PX -0.11733 0.07024 -0.00892 -0.04214 0.11947 11 1PY 0.10795 -0.17153 -0.06607 0.00344 0.14865 12 1PZ -0.28494 0.08985 -0.13906 -0.09574 0.31916 13 4 C 1S 0.14958 -0.30419 0.17253 0.14921 -0.07894 14 1PX -0.14393 -0.00672 -0.01185 0.01417 -0.02569 15 1PY 0.24861 -0.26538 -0.04443 -0.02966 0.01165 16 1PZ -0.28500 0.06007 -0.00453 -0.00842 -0.05024 17 5 H 1S 0.11524 -0.34726 -0.31014 0.22382 -0.19162 18 6 H 1S 0.16394 -0.00216 -0.19213 -0.15472 0.07057 19 7 H 1S -0.00369 -0.23386 -0.16312 -0.05676 0.49257 20 8 H 1S -0.04809 0.01435 -0.25013 -0.13885 0.39031 21 9 C 1S 0.08398 -0.11077 0.35214 -0.09954 0.08668 22 1PX -0.06034 0.07501 -0.26376 0.11234 -0.07512 23 1PY -0.03749 -0.05287 0.13183 -0.10994 0.03026 24 1PZ -0.05735 0.03954 -0.20803 0.09067 -0.08831 25 10 C 1S 0.19491 0.16771 0.06795 0.32212 0.12690 26 1PX 0.05677 -0.07906 0.00270 -0.08656 -0.01638 27 1PY -0.02153 0.16237 0.09897 0.40933 0.17279 28 1PZ 0.10522 0.01981 0.03928 0.05493 0.05474 29 11 C 1S -0.07257 0.09413 -0.21779 0.06561 -0.05326 30 1PX -0.06425 0.08703 -0.33133 0.12498 -0.11104 31 1PY -0.01316 -0.05593 0.18322 -0.17416 -0.08590 32 1PZ -0.08492 0.07503 -0.28846 0.05263 -0.15147 33 12 C 1S -0.09945 -0.13382 -0.03449 -0.19179 -0.09638 34 1PX 0.03346 -0.04077 -0.01580 -0.08250 0.00710 35 1PY 0.10207 0.22145 0.12230 0.48081 0.18393 36 1PZ 0.06050 0.02976 0.03252 0.10847 0.08301 37 13 H 1S 0.06632 0.00168 -0.07517 0.15794 0.10377 38 14 H 1S -0.05623 -0.00054 -0.08137 -0.05516 -0.16954 39 15 H 1S 0.09652 -0.02836 -0.02299 -0.11327 0.02397 40 16 H 1S -0.04845 -0.00976 -0.04396 -0.11394 -0.08982 41 17 S 1S 0.00541 0.00204 0.00354 0.00103 -0.00144 42 1PX -0.01337 -0.00618 -0.00066 0.00203 0.00081 43 1PY -0.00679 -0.00516 -0.00367 0.00136 -0.00107 44 1PZ 0.00421 0.00921 -0.00362 -0.00688 -0.00182 45 1D 0 -0.00677 0.00287 0.00148 0.00302 -0.00258 46 1D+1 0.00237 0.00697 0.00232 -0.00022 -0.00400 47 1D-1 -0.00396 0.00539 0.00274 -0.00187 -0.00778 48 1D+2 -0.00603 -0.00747 -0.00378 -0.00171 0.00442 49 1D-2 -0.00134 0.00031 0.00262 0.00198 -0.00177 50 18 O 1S 0.00123 0.00132 0.00056 -0.00045 0.00020 51 1PX 0.00506 0.00192 -0.00151 -0.00136 -0.00036 52 1PY -0.00094 -0.00228 0.00058 0.00186 -0.00078 53 1PZ -0.00252 -0.00488 0.00213 0.00402 0.00113 54 19 O 1S -0.00256 -0.00119 0.00060 0.00018 -0.00165 55 1PX -0.01080 0.00652 -0.00644 -0.00315 -0.00232 56 1PY -0.00553 0.00391 0.00198 -0.00092 0.00009 57 1PZ 0.00264 -0.00722 0.00738 0.00464 -0.00169 46 47 48 49 50 V V V V V Eigenvalues -- 0.21358 0.21600 0.22005 0.22406 0.22731 1 1 C 1S -0.17374 -0.06292 -0.06567 0.05593 -0.05517 2 1PX -0.14093 -0.04626 0.15576 -0.07429 -0.02268 3 1PY 0.21125 0.12185 0.01388 0.02729 0.05850 4 1PZ -0.22062 -0.06139 0.23687 -0.11155 -0.02652 5 2 C 1S -0.14748 -0.18614 -0.13279 0.07984 -0.12726 6 1PX -0.00049 0.01267 -0.19563 0.07339 0.00838 7 1PY -0.06323 -0.09270 -0.14983 0.11272 -0.09892 8 1PZ -0.02408 -0.03011 -0.24547 0.09285 -0.02509 9 3 C 1S 0.27655 -0.05752 0.06362 -0.05381 0.09731 10 1PX 0.06824 0.05084 -0.10813 0.08426 0.00355 11 1PY -0.18055 -0.09674 -0.07175 0.11787 -0.05970 12 1PZ 0.10177 0.05281 -0.28693 0.21569 -0.01445 13 4 C 1S -0.17492 0.02605 0.21305 0.02201 -0.03204 14 1PX 0.10839 0.02880 0.03490 -0.01099 0.03360 15 1PY -0.14085 -0.07241 0.15031 -0.26954 -0.00171 16 1PZ 0.23158 0.05450 0.05624 -0.03225 0.07097 17 5 H 1S 0.38829 0.14380 -0.14879 0.06994 0.07746 18 6 H 1S -0.00330 -0.09176 -0.02075 -0.25462 0.02080 19 7 H 1S -0.17319 0.05093 -0.30724 0.23629 -0.09969 20 8 H 1S 0.15032 0.18991 0.39026 -0.19366 0.12306 21 9 C 1S 0.15523 0.09598 -0.00538 -0.04684 0.14338 22 1PX -0.13224 -0.04519 0.01382 -0.12471 -0.04833 23 1PY 0.13831 -0.14244 -0.01683 -0.00816 0.13829 24 1PZ -0.10484 -0.12081 0.02915 -0.15013 0.00522 25 10 C 1S 0.03559 0.17948 -0.02279 0.07684 0.02168 26 1PX 0.04287 0.04966 -0.04053 -0.08557 0.14167 27 1PY -0.01174 0.03193 0.08043 -0.00771 0.07201 28 1PZ 0.04513 0.07933 -0.02046 -0.09349 0.18915 29 11 C 1S -0.04834 0.04171 -0.19717 -0.34664 -0.26495 30 1PX -0.19985 -0.05907 0.13546 0.11218 -0.00211 31 1PY -0.02755 0.50441 0.02670 0.07391 -0.15002 32 1PZ -0.22530 0.16320 0.15460 0.16207 -0.06720 33 12 C 1S -0.02886 0.01326 -0.07507 -0.22328 -0.24053 34 1PX 0.17552 -0.15770 0.15029 0.14254 -0.28882 35 1PY -0.00745 0.18388 -0.00688 -0.10969 -0.07615 36 1PZ 0.19476 -0.10564 0.16928 0.11608 -0.35339 37 13 H 1S 0.01055 -0.49331 0.12241 0.16592 0.31233 38 14 H 1S -0.20302 0.31022 0.31328 0.41340 0.06927 39 15 H 1S 0.24899 -0.22170 0.22244 0.33320 -0.16258 40 16 H 1S -0.20745 0.04707 -0.14076 0.07278 0.55866 41 17 S 1S -0.00200 0.00034 -0.00103 0.00078 -0.00040 42 1PX -0.00257 -0.00283 -0.00018 -0.00029 -0.00309 43 1PY 0.00238 -0.00040 0.00193 -0.00200 0.00030 44 1PZ 0.00651 0.00280 0.00294 -0.00199 0.00332 45 1D 0 0.00590 -0.00159 -0.00302 0.00085 0.00177 46 1D+1 0.00711 0.00367 0.00005 -0.00114 0.00401 47 1D-1 -0.00098 -0.00478 0.00302 0.00026 -0.00137 48 1D+2 -0.00124 0.00032 0.00129 -0.00274 -0.00216 49 1D-2 0.00209 -0.00041 0.00432 -0.00113 0.00193 50 18 O 1S 0.00000 0.00013 -0.00091 0.00040 -0.00019 51 1PX 0.00099 0.00072 0.00060 0.00046 0.00177 52 1PY -0.00128 -0.00029 0.00102 -0.00049 -0.00069 53 1PZ -0.00317 -0.00114 -0.00346 0.00141 -0.00227 54 19 O 1S 0.00149 0.00021 0.00180 -0.00155 0.00054 55 1PX 0.00624 -0.00248 0.00198 -0.00036 0.00162 56 1PY 0.00533 0.00101 -0.00085 -0.00071 0.00128 57 1PZ -0.00696 -0.00106 0.00149 0.00024 -0.00231 51 52 53 54 55 V V V V V Eigenvalues -- 0.22810 0.23825 0.28574 0.29520 0.30000 1 1 C 1S -0.05959 0.03660 -0.00227 0.00213 -0.00058 2 1PX -0.03213 -0.01805 -0.00239 0.00059 -0.00449 3 1PY -0.19108 0.06704 -0.00027 0.00222 -0.00109 4 1PZ -0.04953 -0.03423 0.00065 0.00212 0.00574 5 2 C 1S 0.16755 -0.08646 -0.00016 -0.01180 0.01344 6 1PX 0.04760 0.03601 0.00341 -0.01875 0.01454 7 1PY -0.06784 0.03508 -0.00228 0.00395 0.00379 8 1PZ 0.09250 0.03022 0.00106 0.01678 -0.02663 9 3 C 1S 0.00666 0.05472 -0.00637 -0.00469 -0.00594 10 1PX 0.06230 0.01348 -0.01346 -0.00921 -0.01139 11 1PY -0.16985 0.04320 -0.00556 -0.00189 0.00144 12 1PZ 0.05621 0.04808 0.01569 0.00254 0.00863 13 4 C 1S -0.40222 0.00028 -0.00293 0.00263 0.00086 14 1PX -0.01897 0.00916 0.00550 0.00233 0.00182 15 1PY 0.38327 -0.08905 0.00086 -0.00067 0.00021 16 1PZ 0.03257 0.01627 -0.00011 -0.00198 -0.00095 17 5 H 1S -0.00399 0.02577 0.00185 -0.00200 -0.00087 18 6 H 1S 0.61459 -0.07085 0.00203 -0.00220 -0.00075 19 7 H 1S -0.02895 0.00584 0.00003 0.00085 0.00078 20 8 H 1S -0.15210 0.02724 -0.00042 0.00147 0.00022 21 9 C 1S 0.08118 -0.00636 0.00061 -0.00023 -0.00232 22 1PX -0.06116 -0.10371 0.00000 0.00216 0.00249 23 1PY -0.07980 0.09636 0.00018 -0.00046 0.00039 24 1PZ -0.11603 -0.07713 0.00003 -0.00048 0.00121 25 10 C 1S 0.08972 -0.01802 0.00065 0.00312 -0.00348 26 1PX -0.03895 0.05896 0.00030 0.01024 0.00392 27 1PY 0.05964 -0.20747 0.00001 -0.00269 -0.00099 28 1PZ -0.02985 -0.00957 0.00136 -0.00713 -0.00627 29 11 C 1S -0.19172 -0.29924 0.00026 0.00065 0.00178 30 1PX 0.01990 0.06986 -0.00072 0.00015 0.00068 31 1PY 0.09565 -0.10833 0.00031 -0.00009 -0.00095 32 1PZ 0.07003 0.03134 -0.00043 0.00084 0.00120 33 12 C 1S -0.03330 0.49053 0.00000 0.00189 0.00184 34 1PX 0.02047 -0.06817 -0.00036 -0.00244 -0.00111 35 1PY 0.08551 0.18141 0.00055 -0.00151 -0.00366 36 1PZ 0.06077 -0.01106 -0.00004 0.00127 0.00163 37 13 H 1S 0.05149 0.33099 -0.00046 -0.00015 -0.00034 38 14 H 1S 0.22606 0.18529 -0.00064 -0.00002 -0.00056 39 15 H 1S 0.01640 -0.47347 -0.00041 -0.00088 0.00039 40 16 H 1S -0.05599 -0.36487 -0.00025 -0.00057 -0.00004 41 17 S 1S -0.00095 0.00040 0.11880 -0.00023 0.07496 42 1PX 0.00366 -0.00153 0.00411 0.03226 -0.02156 43 1PY 0.00003 0.00125 0.00432 -0.01257 0.02260 44 1PZ -0.00379 0.00381 -0.01374 -0.02080 -0.06133 45 1D 0 0.00622 -0.00064 -0.39565 0.78180 0.01144 46 1D+1 0.00176 0.00395 -0.15836 -0.33369 0.78121 47 1D-1 -0.00361 0.00251 0.50499 -0.13169 -0.38987 48 1D+2 0.00126 -0.00095 -0.15625 -0.16034 -0.25768 49 1D-2 0.00152 -0.00165 0.63723 0.47119 0.33954 50 18 O 1S 0.00038 0.00005 -0.06824 0.00093 -0.04768 51 1PX -0.00253 -0.00002 -0.02644 -0.05535 0.02814 52 1PY -0.00033 0.00033 0.20773 0.01940 0.12781 53 1PZ 0.00342 -0.00161 -0.11273 0.05379 0.01026 54 19 O 1S -0.00118 0.00007 -0.06466 0.00182 -0.05043 55 1PX 0.00010 0.00256 -0.13780 -0.03960 -0.06144 56 1PY 0.00524 -0.00037 -0.04248 0.01127 -0.10905 57 1PZ -0.00167 -0.00160 -0.17830 0.03947 -0.07932 56 57 V V Eigenvalues -- 0.30795 0.33645 1 1 C 1S 0.00244 -0.00074 2 1PX -0.00151 0.00090 3 1PY 0.00189 0.00040 4 1PZ 0.00251 -0.00053 5 2 C 1S -0.00354 -0.00063 6 1PX 0.00061 -0.00015 7 1PY 0.00737 -0.00035 8 1PZ 0.01028 0.00020 9 3 C 1S 0.01258 -0.01191 10 1PX 0.02190 -0.02421 11 1PY 0.00770 -0.00271 12 1PZ -0.01187 0.01145 13 4 C 1S 0.00085 -0.00044 14 1PX -0.00192 0.00007 15 1PY -0.00208 -0.00034 16 1PZ 0.00127 0.00001 17 5 H 1S -0.00155 0.00027 18 6 H 1S -0.00134 -0.00082 19 7 H 1S -0.00311 -0.00080 20 8 H 1S -0.00339 0.00067 21 9 C 1S -0.00072 -0.00042 22 1PX -0.00113 0.00050 23 1PY 0.00116 0.00036 24 1PZ -0.00054 -0.00047 25 10 C 1S 0.00143 0.00012 26 1PX -0.00117 -0.00013 27 1PY 0.00066 0.00163 28 1PZ 0.00200 0.00095 29 11 C 1S -0.00073 0.00000 30 1PX 0.00001 -0.00007 31 1PY -0.00052 0.00027 32 1PZ 0.00031 -0.00007 33 12 C 1S -0.00079 -0.00083 34 1PX -0.00024 0.00063 35 1PY 0.00153 0.00033 36 1PZ -0.00026 -0.00042 37 13 H 1S 0.00064 -0.00017 38 14 H 1S 0.00060 -0.00014 39 15 H 1S -0.00043 0.00048 40 16 H 1S -0.00017 0.00068 41 17 S 1S -0.02039 -0.01310 42 1PX 0.00226 -0.09774 43 1PY -0.01208 -0.17847 44 1PZ 0.00781 -0.04351 45 1D 0 -0.25191 0.33851 46 1D+1 -0.17139 0.40828 47 1D-1 -0.48968 0.50798 48 1D+2 0.68886 0.55084 49 1D-2 0.38572 0.05710 50 18 O 1S 0.01458 0.10057 51 1PX -0.12056 -0.10738 52 1PY 0.00549 -0.20135 53 1PZ 0.08654 -0.04772 54 19 O 1S 0.01052 -0.07885 55 1PX 0.12925 -0.09738 56 1PY -0.01966 -0.16538 57 1PZ -0.05379 -0.04607 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10849 2 1PX 0.02055 0.95388 3 1PY -0.03918 -0.02866 0.98198 4 1PZ 0.05473 0.06068 -0.02528 0.98351 5 2 C 1S 0.30368 0.05934 0.49854 -0.06276 1.11881 6 1PX -0.05126 0.52127 -0.08450 -0.29142 0.05663 7 1PY -0.49394 -0.05237 -0.62145 0.04207 0.03967 8 1PZ 0.02843 -0.37455 0.07065 0.38238 0.01825 9 3 C 1S 0.00297 0.01380 -0.00401 -0.00478 -0.02471 10 1PX 0.00246 0.04935 0.00693 -0.04856 -0.03188 11 1PY -0.00246 0.00470 0.00612 -0.02577 -0.01350 12 1PZ -0.00993 -0.00217 0.01351 0.02649 -0.00116 13 4 C 1S 0.27728 -0.24660 -0.24046 -0.33843 0.00093 14 1PX 0.19558 0.23170 -0.16940 -0.40600 -0.00280 15 1PY 0.25298 -0.19044 -0.10193 -0.26288 -0.01046 16 1PZ 0.36433 -0.44632 -0.28843 -0.20231 -0.00125 17 5 H 1S 0.57050 0.38990 -0.40341 0.56965 -0.02203 18 6 H 1S -0.01611 0.01785 0.00308 0.00537 0.03905 19 7 H 1S 0.04637 -0.04073 -0.03169 -0.04486 0.00988 20 8 H 1S -0.01425 -0.01272 -0.01110 0.01525 0.56556 21 9 C 1S -0.02257 0.01486 -0.00155 0.00930 -0.01300 22 1PX -0.01024 -0.02408 0.00555 0.02798 -0.00921 23 1PY 0.01231 -0.04580 -0.01195 0.01021 -0.01032 24 1PZ -0.00914 0.01314 -0.01341 -0.01174 -0.01279 25 10 C 1S -0.00164 -0.00716 -0.01288 0.01636 0.26679 26 1PX -0.00378 -0.00869 -0.02247 0.02310 0.31046 27 1PY 0.00188 0.02636 0.00525 -0.01044 -0.24247 28 1PZ 0.00006 -0.00404 -0.00470 0.00764 0.24623 29 11 C 1S 0.00387 -0.00118 0.00160 -0.00095 0.01895 30 1PX 0.00634 -0.01536 0.00199 0.00945 0.02689 31 1PY -0.00209 -0.00305 0.00074 0.00519 -0.00488 32 1PZ 0.00407 0.00982 -0.00071 -0.01294 0.01132 33 12 C 1S 0.02057 0.01549 0.02938 -0.01315 -0.01884 34 1PX 0.02625 -0.10096 0.04152 0.07013 -0.02828 35 1PY -0.01658 -0.06291 -0.02148 0.04354 0.01457 36 1PZ -0.01741 0.09999 -0.03244 -0.06736 -0.01065 37 13 H 1S -0.00210 0.00441 0.00109 0.00045 0.00479 38 14 H 1S -0.00129 -0.00303 -0.00184 0.00148 -0.00801 39 15 H 1S -0.00636 -0.00911 -0.00987 0.00866 0.05549 40 16 H 1S 0.00415 0.00095 0.00518 -0.00305 -0.01981 41 17 S 1S -0.00744 -0.07206 0.00055 0.05038 0.00875 42 1PX -0.01109 -0.07369 -0.00447 0.05956 -0.06227 43 1PY -0.00830 0.01311 -0.00670 -0.00211 0.01011 44 1PZ 0.00833 0.03684 0.00605 -0.02522 0.08372 45 1D 0 0.00032 0.01464 0.00036 -0.01000 0.01193 46 1D+1 -0.00144 -0.01080 -0.00262 0.01003 -0.01644 47 1D-1 -0.00219 0.01009 -0.00389 -0.00717 -0.00452 48 1D+2 -0.00413 -0.01655 -0.00157 0.01323 0.00439 49 1D-2 0.00540 0.03360 0.00378 -0.02615 0.00575 50 18 O 1S 0.00502 0.01221 0.00314 -0.01081 0.00265 51 1PX -0.00084 0.04506 -0.00329 -0.03288 0.02779 52 1PY -0.01263 -0.05814 -0.00688 0.04443 -0.01362 53 1PZ -0.00135 -0.03782 0.00030 0.02449 -0.03752 54 19 O 1S -0.00242 -0.00597 -0.00081 0.00725 0.00624 55 1PX 0.00986 0.12028 -0.00021 -0.08971 0.01876 56 1PY 0.00430 0.02026 0.00305 -0.01136 -0.00308 57 1PZ -0.01409 -0.05694 -0.00389 0.04273 -0.02350 6 7 8 9 10 6 1PX 1.07888 7 1PY 0.02478 1.01800 8 1PZ -0.02134 0.03422 1.09415 9 3 C 1S -0.00962 0.00878 0.02799 1.12412 10 1PX -0.20618 0.01814 0.19235 -0.03990 0.84758 11 1PY -0.03392 -0.01394 0.05126 -0.02839 -0.01434 12 1PZ 0.07891 0.00602 -0.07460 -0.05113 0.08511 13 4 C 1S 0.00741 0.00912 0.00681 0.30282 0.17021 14 1PX -0.04965 0.01532 0.04970 -0.15681 0.55525 15 1PY 0.00548 0.02305 -0.01543 0.26342 0.15781 16 1PZ 0.03975 0.02060 -0.01871 -0.40396 -0.49066 17 5 H 1S 0.00311 0.02400 0.00090 0.03973 0.00398 18 6 H 1S -0.01899 -0.05724 0.01578 -0.01718 -0.00796 19 7 H 1S 0.00283 -0.00185 -0.00692 0.57089 -0.24746 20 8 H 1S 0.42451 0.41308 0.53539 0.01047 0.01395 21 9 C 1S 0.01617 -0.00849 0.02559 0.26559 -0.10084 22 1PX 0.01190 -0.01273 0.01213 0.13581 0.15008 23 1PY 0.02179 -0.00003 0.02242 -0.44248 0.20875 24 1PZ 0.02040 -0.01317 0.01856 -0.04887 -0.05642 25 10 C 1S -0.30325 0.23745 -0.28141 -0.01085 0.00968 26 1PX -0.14532 0.26354 -0.36427 0.00844 0.00981 27 1PY 0.27134 -0.11452 0.21067 0.00835 -0.02005 28 1PZ -0.34504 0.20379 -0.06673 0.01236 -0.00654 29 11 C 1S -0.02672 0.01534 -0.01547 -0.01917 0.00213 30 1PX 0.00721 0.01401 -0.04983 -0.00810 0.02245 31 1PY 0.02744 -0.00820 -0.00906 0.03179 0.01876 32 1PZ -0.05148 0.01740 0.01825 0.00063 -0.02700 33 12 C 1S 0.00023 -0.01551 0.00086 0.01917 -0.01404 34 1PX -0.01494 -0.01320 0.03894 0.00799 0.04820 35 1PY -0.02200 0.00900 -0.01754 -0.02497 0.03990 36 1PZ 0.01949 0.00404 -0.01937 -0.01260 -0.04250 37 13 H 1S -0.00245 0.00225 -0.00684 0.05619 -0.01528 38 14 H 1S 0.00896 -0.00566 0.01044 -0.02013 0.00329 39 15 H 1S -0.04408 0.04381 -0.04211 0.00474 0.00371 40 16 H 1S 0.01529 -0.01120 0.01377 -0.00774 0.00240 41 17 S 1S 0.04322 -0.00102 -0.05713 0.01565 0.08952 42 1PX -0.10645 -0.00303 0.15312 0.00023 0.04624 43 1PY 0.02033 0.02291 -0.02613 -0.01773 -0.03197 44 1PZ 0.21425 -0.00430 -0.21559 -0.03211 -0.04177 45 1D 0 0.02759 0.00169 -0.02146 -0.00108 -0.00980 46 1D+1 -0.02630 0.00029 0.04104 0.00123 -0.00628 47 1D-1 -0.02512 0.00970 0.02593 0.00253 -0.02837 48 1D+2 0.01043 0.00310 -0.01973 -0.00037 0.02782 49 1D-2 0.00911 -0.00532 -0.00509 -0.00282 -0.03672 50 18 O 1S 0.00441 -0.00525 -0.00559 0.00124 -0.00859 51 1PX 0.04301 0.00718 -0.06326 -0.00219 -0.02120 52 1PY -0.02245 0.00677 0.02338 0.00484 0.04647 53 1PZ -0.08686 0.00017 0.08208 0.01234 0.01539 54 19 O 1S 0.03299 0.00071 -0.02608 -0.00461 0.05732 55 1PX -0.00645 0.01053 0.00472 -0.06727 -0.30632 56 1PY -0.00105 -0.00453 0.01841 -0.02123 -0.06924 57 1PZ -0.03110 -0.00001 0.03962 0.01887 0.09448 11 12 13 14 15 11 1PY 0.96199 12 1PZ 0.05152 0.99401 13 4 C 1S -0.24231 0.39850 1.10331 14 1PX 0.25524 -0.45333 -0.01120 1.11197 15 1PY -0.06229 0.27790 -0.07320 -0.00909 1.08015 16 1PZ 0.23182 -0.22434 0.00879 -0.05947 -0.00104 17 5 H 1S -0.03130 0.05313 -0.01890 -0.00709 -0.01208 18 6 H 1S -0.00484 -0.00985 0.57391 0.04222 -0.79193 19 7 H 1S -0.37715 -0.65750 -0.02027 0.00968 -0.01443 20 8 H 1S 0.00452 -0.00145 0.04631 0.02915 0.03746 21 9 C 1S 0.46357 0.05057 -0.00417 0.01292 -0.02028 22 1PX 0.23631 -0.03720 -0.00259 0.01006 -0.01032 23 1PY -0.60244 -0.08917 0.00833 -0.00624 0.02584 24 1PZ -0.09207 0.11938 0.00173 -0.01276 0.01853 25 10 C 1S -0.02312 -0.01092 -0.02126 0.00165 -0.01524 26 1PX 0.02175 0.00642 -0.00505 -0.01735 -0.00560 27 1PY 0.01309 0.00040 0.01626 -0.01238 0.01054 28 1PZ 0.02870 0.01166 -0.00363 0.04851 -0.00233 29 11 C 1S -0.00854 0.01136 0.02019 0.00322 0.01721 30 1PX -0.01263 -0.00842 0.03578 -0.11546 0.02304 31 1PY 0.02848 -0.00098 -0.00578 -0.05419 -0.00501 32 1PZ -0.02036 0.00316 -0.00669 0.11021 0.00095 33 12 C 1S 0.03040 0.00782 0.00318 -0.00198 0.00085 34 1PX 0.01550 -0.01457 0.00241 0.01693 -0.00063 35 1PY -0.03652 -0.01515 -0.00589 0.00812 -0.00306 36 1PZ -0.01980 0.01390 -0.00321 -0.01895 -0.00042 37 13 H 1S 0.07339 0.00018 -0.00699 -0.00162 -0.00880 38 14 H 1S -0.02333 -0.00325 0.00460 -0.00052 0.00520 39 15 H 1S 0.00766 -0.00010 -0.00203 0.00480 -0.00186 40 16 H 1S -0.01329 -0.00293 -0.00100 -0.00413 -0.00049 41 17 S 1S 0.02109 -0.03602 -0.00030 -0.01224 0.00028 42 1PX 0.01772 -0.01444 -0.00195 0.05936 -0.00162 43 1PY -0.01451 0.01594 -0.00080 -0.05026 -0.00374 44 1PZ -0.00510 0.02177 -0.00843 -0.16599 -0.01288 45 1D 0 -0.00408 0.00527 0.00357 -0.00334 0.00251 46 1D+1 -0.00296 0.00125 0.00135 0.01322 0.00025 47 1D-1 -0.00873 0.00863 0.00114 0.03215 0.00275 48 1D+2 0.00528 -0.00796 0.00130 -0.02501 -0.00084 49 1D-2 -0.00943 0.01070 -0.00217 -0.00200 -0.00062 50 18 O 1S -0.00076 0.00283 0.00042 0.00560 0.00070 51 1PX -0.00870 0.00610 0.00166 -0.04497 0.00038 52 1PY 0.00941 -0.01768 -0.00094 0.01208 -0.00040 53 1PZ 0.00162 -0.00775 0.00341 0.09100 0.00603 54 19 O 1S 0.01832 -0.01829 -0.00288 -0.06880 -0.00342 55 1PX -0.09049 0.12567 -0.00044 0.05806 0.00311 56 1PY 0.00083 0.02724 0.00386 -0.00689 -0.00198 57 1PZ 0.02609 -0.01943 -0.01252 -0.00746 -0.00369 16 17 18 19 20 16 1PZ 1.01448 17 5 H 1S -0.02167 0.86193 18 6 H 1S -0.00153 -0.01235 0.83673 19 7 H 1S 0.01875 -0.01467 -0.01266 0.85480 20 8 H 1S 0.04948 -0.01446 -0.01085 0.00965 0.83456 21 9 C 1S 0.00937 0.00457 0.04723 -0.02095 0.03999 22 1PX 0.00859 0.00119 0.02597 -0.01080 0.02570 23 1PY -0.02354 -0.00540 -0.06479 0.03391 0.03066 24 1PZ 0.00441 0.00244 -0.01051 -0.00618 0.04224 25 10 C 1S -0.00955 0.04745 0.00556 0.03921 -0.01238 26 1PX -0.01434 0.05103 0.00232 -0.02960 -0.01020 27 1PY 0.01298 -0.03673 -0.00597 -0.02935 0.01700 28 1PZ -0.03669 0.03150 0.00396 -0.04168 -0.00126 29 11 C 1S -0.03110 0.00473 -0.00533 -0.00946 -0.00623 30 1PX 0.01049 0.00900 -0.01088 -0.01627 -0.00945 31 1PY 0.03768 -0.00046 0.00381 -0.00555 -0.00013 32 1PZ -0.05292 -0.00125 0.00053 0.00348 -0.00338 33 12 C 1S 0.00059 -0.00644 0.00476 -0.00739 -0.00974 34 1PX -0.00959 -0.01173 0.00604 -0.00273 -0.00286 35 1PY -0.00722 0.00755 -0.00384 0.00908 0.00710 36 1PZ 0.01042 0.00668 -0.00541 0.00658 0.00871 37 13 H 1S 0.01221 0.00067 0.01081 0.00249 -0.00320 38 14 H 1S -0.00462 -0.00059 -0.00394 0.01821 0.00950 39 15 H 1S -0.00488 0.01104 0.00095 -0.00341 0.00489 40 16 H 1S 0.00370 -0.00389 -0.00066 0.00984 0.01765 41 17 S 1S 0.00246 0.00736 0.00532 0.00598 0.00035 42 1PX -0.03184 -0.00645 -0.00001 -0.01440 -0.00097 43 1PY 0.02020 -0.00015 -0.00463 -0.00892 0.00616 44 1PZ 0.10196 0.01290 0.00423 -0.01671 0.01612 45 1D 0 -0.00304 0.00038 -0.00196 -0.00098 0.00526 46 1D+1 -0.00859 -0.00053 -0.00028 0.00274 0.00288 47 1D-1 -0.01968 -0.00132 -0.00219 0.00601 0.00537 48 1D+2 0.00922 0.00188 0.00054 -0.00334 -0.00246 49 1D-2 0.00579 -0.00129 -0.00022 0.00542 0.00268 50 18 O 1S -0.00066 -0.00024 0.00055 0.00176 0.00007 51 1PX 0.02147 0.00354 -0.00173 0.00385 0.00049 52 1PY -0.01268 0.00114 0.00045 -0.00080 -0.00116 53 1PZ -0.05580 -0.00521 -0.00117 0.00719 -0.00559 54 19 O 1S 0.03528 0.00320 0.00447 -0.00215 0.00345 55 1PX -0.02553 -0.00494 -0.01340 -0.00714 0.01179 56 1PY 0.00450 -0.00194 -0.00419 -0.00958 0.00728 57 1PZ 0.01099 0.00397 0.00981 -0.00223 0.00419 21 22 23 24 25 21 9 C 1S 1.09795 22 1PX 0.01482 0.97207 23 1PY -0.00705 0.00452 0.96538 24 1PZ 0.01191 -0.00554 -0.00427 0.96716 25 10 C 1S 0.27421 0.21211 0.24263 0.34232 1.08554 26 1PX -0.22189 0.00748 -0.15643 -0.32711 -0.00094 27 1PY -0.23841 -0.13934 -0.09384 -0.29732 -0.00584 28 1PZ -0.34141 -0.31450 -0.31438 -0.24248 -0.01109 29 11 C 1S 0.33122 -0.34654 0.20071 -0.29471 -0.01156 30 1PX 0.36588 0.17298 0.36634 -0.67616 -0.01785 31 1PY -0.20234 0.36166 0.08267 0.02074 -0.01280 32 1PZ 0.31186 -0.66981 0.02910 0.21192 -0.01808 33 12 C 1S -0.01194 -0.00488 -0.01106 -0.01062 0.33171 34 1PX 0.01152 0.01004 -0.00258 -0.00119 0.09323 35 1PY 0.01819 0.01761 0.01058 0.02133 -0.50489 36 1PZ 0.01958 0.01027 0.00690 0.02370 -0.10311 37 13 H 1S -0.00667 0.00855 0.00851 0.01402 -0.01752 38 14 H 1S -0.00901 0.00896 -0.01813 -0.00152 0.05361 39 15 H 1S -0.01740 -0.01105 -0.01366 -0.01759 -0.00910 40 16 H 1S 0.05378 0.03334 0.04220 0.05503 -0.00847 41 17 S 1S -0.00212 0.00728 0.00466 -0.00434 -0.00613 42 1PX 0.00413 -0.01291 -0.02103 0.00235 -0.03269 43 1PY -0.00800 -0.00682 0.01501 0.00456 0.01472 44 1PZ -0.01786 -0.03283 0.01249 0.01700 0.00674 45 1D 0 -0.00076 -0.00055 0.00024 -0.00107 -0.00031 46 1D+1 0.00007 0.00071 -0.00004 -0.00087 -0.00683 47 1D-1 0.00494 0.00668 -0.00410 -0.00311 0.00374 48 1D+2 -0.00539 0.00089 0.00890 -0.00018 0.00234 49 1D-2 -0.00203 -0.00368 -0.00046 0.00109 0.00082 50 18 O 1S 0.00168 0.00071 -0.00260 0.00015 -0.00034 51 1PX -0.00373 0.00514 0.01574 -0.00113 0.02086 52 1PY -0.00078 0.00408 0.00235 -0.00400 -0.00795 53 1PZ 0.01004 0.01380 -0.00859 -0.00571 -0.00726 54 19 O 1S -0.00810 -0.01361 0.00044 0.00687 -0.00306 55 1PX 0.01260 -0.01402 -0.00942 0.01449 0.02375 56 1PY -0.00841 0.01293 0.00723 -0.01422 -0.01065 57 1PZ -0.00979 -0.00566 0.00180 0.00339 -0.01599 26 27 28 29 30 26 1PX 0.95401 27 1PY 0.00670 0.95137 28 1PZ -0.02108 0.00003 0.95253 29 11 C 1S 0.00891 0.00457 0.01046 1.12353 30 1PX 0.00897 0.01928 0.01583 -0.04595 1.03063 31 1PY 0.00008 0.00824 0.00316 0.02576 0.00315 32 1PZ 0.00630 0.01588 0.01595 -0.03978 0.01092 33 12 C 1S -0.09166 0.47909 0.09305 -0.01952 0.00249 34 1PX 0.52728 0.28057 -0.34268 0.01530 -0.14161 35 1PY 0.27859 -0.49311 -0.26600 -0.00284 -0.04527 36 1PZ -0.34324 -0.27360 0.43335 0.01034 0.11745 37 13 H 1S 0.01173 0.01181 0.01826 0.55486 -0.23903 38 14 H 1S -0.03741 -0.03639 -0.05625 0.55705 -0.35062 39 15 H 1S -0.01024 -0.00912 -0.01622 0.00063 0.00378 40 16 H 1S 0.01655 -0.00955 0.01075 0.00726 -0.00229 41 17 S 1S -0.00112 0.00373 -0.00576 0.00315 -0.01837 42 1PX -0.06060 0.01661 0.03345 -0.00343 -0.00729 43 1PY 0.03046 -0.00010 -0.01510 0.00121 -0.00379 44 1PZ 0.01723 -0.00268 -0.00779 0.00312 0.00086 45 1D 0 0.00217 0.00018 -0.00023 -0.00023 -0.00075 46 1D+1 -0.01468 0.00449 0.00409 -0.00050 -0.00122 47 1D-1 0.00603 -0.00224 0.00035 -0.00142 0.00736 48 1D+2 0.00516 -0.00158 -0.00306 0.00161 -0.01107 49 1D-2 0.00024 -0.00193 0.00201 -0.00019 0.00727 50 18 O 1S -0.00129 -0.00169 0.00133 -0.00040 0.00394 51 1PX 0.02184 -0.01337 -0.00447 0.00168 0.00444 52 1PY -0.00937 0.00729 0.00081 0.00073 -0.01422 53 1PZ -0.01372 0.00295 0.00481 -0.00186 0.00129 54 19 O 1S -0.00339 0.00244 0.00199 0.00267 -0.00701 55 1PX 0.02894 -0.01363 -0.00388 -0.00837 0.05301 56 1PY -0.00822 0.00369 0.00381 0.00005 -0.01594 57 1PZ -0.01422 0.00939 0.00226 0.00468 -0.01414 31 32 33 34 35 31 1PY 1.12542 32 1PZ 0.05368 1.05054 33 12 C 1S -0.01617 -0.00778 1.12260 34 1PX -0.04220 0.12914 -0.01251 1.09144 35 1PY -0.03574 0.04912 0.06260 -0.00320 1.03435 36 1PZ 0.06254 -0.11340 0.01427 0.05834 -0.00134 37 13 H 1S 0.76847 0.08020 0.00121 -0.00727 -0.00537 38 14 H 1S -0.44120 -0.57980 0.00696 -0.00568 0.00317 39 15 H 1S 0.00716 0.00940 0.55583 -0.53590 0.42329 40 16 H 1S 0.00572 0.00156 0.55662 0.38870 0.38639 41 17 S 1S -0.01087 0.02199 0.00365 -0.01054 -0.00991 42 1PX 0.00224 -0.00019 -0.00084 0.01484 0.00352 43 1PY -0.00426 0.00612 -0.00033 0.00472 0.00285 44 1PZ -0.00545 0.00546 0.00399 -0.04541 -0.02154 45 1D 0 -0.00016 0.00066 0.00020 -0.00442 -0.00157 46 1D+1 -0.00012 0.00063 0.00029 -0.00019 -0.00160 47 1D-1 0.00479 -0.00903 -0.00141 0.00970 0.00522 48 1D+2 -0.00647 0.01273 0.00024 0.00057 0.00035 49 1D-2 0.00308 -0.00654 0.00027 -0.00397 -0.00072 50 18 O 1S 0.00216 -0.00427 -0.00065 -0.00327 -0.00099 51 1PX -0.00071 -0.00090 0.00104 0.01310 0.00822 52 1PY -0.00640 0.01392 0.00119 0.00678 -0.00064 53 1PZ 0.00371 -0.00493 -0.00206 0.01951 0.00768 54 19 O 1S -0.00626 0.01144 0.00136 -0.00918 -0.00556 55 1PX 0.02962 -0.06249 -0.00387 0.02435 0.01637 56 1PY -0.00683 0.01657 0.00087 -0.01882 -0.00915 57 1PZ -0.00936 0.01914 0.00274 -0.00297 -0.00590 36 37 38 39 40 36 1PZ 1.10333 37 13 H 1S -0.00925 0.84003 38 14 H 1S -0.00218 0.00384 0.84273 39 15 H 1S -0.43207 0.03989 -0.00152 0.84069 40 16 H 1S 0.59397 -0.00180 0.00609 0.00574 0.83957 41 17 S 1S 0.00975 -0.00123 0.00073 -0.00148 0.00111 42 1PX -0.01019 0.00217 -0.00159 -0.00464 -0.00117 43 1PY -0.00436 -0.00201 0.00106 0.00222 0.00103 44 1PZ 0.03916 -0.00432 0.00067 -0.00047 0.00100 45 1D 0 0.00340 0.00012 -0.00010 0.00032 -0.00006 46 1D+1 0.00070 0.00006 0.00003 -0.00112 0.00002 47 1D-1 -0.00927 0.00128 -0.00041 0.00128 -0.00039 48 1D+2 -0.00036 -0.00139 0.00082 -0.00017 0.00019 49 1D-2 0.00334 0.00007 -0.00033 0.00027 -0.00023 50 18 O 1S 0.00243 0.00043 -0.00020 0.00037 0.00015 51 1PX -0.01297 -0.00195 0.00120 0.00157 -0.00087 52 1PY -0.00493 -0.00042 0.00027 -0.00123 0.00105 53 1PZ -0.01683 0.00232 -0.00044 0.00018 0.00066 54 19 O 1S 0.00855 -0.00149 0.00039 -0.00093 0.00004 55 1PX -0.02356 0.00337 -0.00191 0.00493 -0.00038 56 1PY 0.01705 0.00024 0.00005 -0.00107 -0.00042 57 1PZ 0.00391 -0.00204 -0.00004 -0.00276 -0.00015 41 42 43 44 45 41 17 S 1S 1.88815 42 1PX 0.13374 0.79434 43 1PY -0.13776 -0.03554 0.79899 44 1PZ 0.17202 0.03435 -0.03766 0.86792 45 1D 0 0.07784 0.03294 -0.06758 0.00515 0.06728 46 1D+1 -0.03505 -0.06702 -0.00031 -0.05666 -0.00860 47 1D-1 -0.06365 -0.03661 -0.03492 -0.02240 -0.01799 48 1D+2 0.07875 0.01051 -0.09366 0.05091 0.05556 49 1D-2 -0.14628 -0.03390 0.04857 -0.09117 -0.08880 50 18 O 1S 0.06405 0.08970 0.34866 -0.05098 -0.06292 51 1PX -0.11650 0.54302 -0.37776 0.02966 0.01386 52 1PY -0.14876 -0.25911 -0.59208 0.22556 0.19147 53 1PZ -0.04021 -0.01053 0.11646 0.52828 -0.05180 54 19 O 1S 0.04827 -0.21817 -0.17743 -0.19180 -0.02487 55 1PX 0.09009 0.12647 -0.36984 -0.47220 -0.00637 56 1PY 0.16632 -0.46611 0.17368 -0.41768 0.07879 57 1PZ 0.03924 -0.46448 -0.29231 0.13400 -0.23372 46 47 48 49 50 46 1D+1 0.03966 47 1D-1 0.04938 0.09303 48 1D+2 0.00017 -0.03344 0.10955 49 1D-2 0.04091 0.05745 -0.05087 0.17809 50 18 O 1S 0.00660 0.00710 -0.08101 0.07998 1.87371 51 1PX 0.03496 0.02363 0.22035 0.20122 0.08511 52 1PY -0.00132 -0.00376 0.17631 -0.30478 0.24642 53 1PZ 0.14864 0.31125 -0.07202 0.10327 -0.01596 54 19 O 1S 0.05362 0.06672 -0.02523 0.09182 0.04721 55 1PX 0.06566 0.21817 -0.20284 0.09273 0.04910 56 1PY 0.17116 0.08848 0.19799 0.07063 -0.04042 57 1PZ 0.03600 0.03399 -0.08478 0.31545 0.09073 51 52 53 54 55 51 1PX 1.57177 52 1PY -0.09537 1.47626 53 1PZ 0.01706 -0.02698 1.68166 54 19 O 1S 0.04505 -0.06501 0.08025 1.88558 55 1PX -0.14071 0.01198 0.19201 -0.11529 1.51816 56 1PY 0.25914 0.08818 0.14976 -0.14693 -0.11022 57 1PZ 0.09848 -0.16924 -0.07263 -0.13434 0.00140 56 57 56 1PY 1.55757 57 1PZ -0.10070 1.64410 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10849 2 1PX 0.00000 0.95388 3 1PY 0.00000 0.00000 0.98198 4 1PZ 0.00000 0.00000 0.00000 0.98351 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11881 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07888 7 1PY 0.00000 1.01800 8 1PZ 0.00000 0.00000 1.09415 9 3 C 1S 0.00000 0.00000 0.00000 1.12412 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84758 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96199 12 1PZ 0.00000 0.99401 13 4 C 1S 0.00000 0.00000 1.10331 14 1PX 0.00000 0.00000 0.00000 1.11197 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08015 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01448 17 5 H 1S 0.00000 0.86193 18 6 H 1S 0.00000 0.00000 0.83673 19 7 H 1S 0.00000 0.00000 0.00000 0.85480 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83456 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.09795 22 1PX 0.00000 0.97207 23 1PY 0.00000 0.00000 0.96538 24 1PZ 0.00000 0.00000 0.00000 0.96716 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08554 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.95401 27 1PY 0.00000 0.95137 28 1PZ 0.00000 0.00000 0.95253 29 11 C 1S 0.00000 0.00000 0.00000 1.12353 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03063 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12542 32 1PZ 0.00000 1.05054 33 12 C 1S 0.00000 0.00000 1.12260 34 1PX 0.00000 0.00000 0.00000 1.09144 35 1PY 0.00000 0.00000 0.00000 0.00000 1.03435 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.10333 37 13 H 1S 0.00000 0.84003 38 14 H 1S 0.00000 0.00000 0.84273 39 15 H 1S 0.00000 0.00000 0.00000 0.84069 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83957 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 1.88815 42 1PX 0.00000 0.79434 43 1PY 0.00000 0.00000 0.79899 44 1PZ 0.00000 0.00000 0.00000 0.86792 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06728 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 0.03966 47 1D-1 0.00000 0.09303 48 1D+2 0.00000 0.00000 0.10955 49 1D-2 0.00000 0.00000 0.00000 0.17809 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87371 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 1.57177 52 1PY 0.00000 1.47626 53 1PZ 0.00000 0.00000 1.68166 54 19 O 1S 0.00000 0.00000 0.00000 1.88558 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51816 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 1.55757 57 1PZ 0.00000 1.64410 Gross orbital populations: 1 1 1 C 1S 1.10849 2 1PX 0.95388 3 1PY 0.98198 4 1PZ 0.98351 5 2 C 1S 1.11881 6 1PX 1.07888 7 1PY 1.01800 8 1PZ 1.09415 9 3 C 1S 1.12412 10 1PX 0.84758 11 1PY 0.96199 12 1PZ 0.99401 13 4 C 1S 1.10331 14 1PX 1.11197 15 1PY 1.08015 16 1PZ 1.01448 17 5 H 1S 0.86193 18 6 H 1S 0.83673 19 7 H 1S 0.85480 20 8 H 1S 0.83456 21 9 C 1S 1.09795 22 1PX 0.97207 23 1PY 0.96538 24 1PZ 0.96716 25 10 C 1S 1.08554 26 1PX 0.95401 27 1PY 0.95137 28 1PZ 0.95253 29 11 C 1S 1.12353 30 1PX 1.03063 31 1PY 1.12542 32 1PZ 1.05054 33 12 C 1S 1.12260 34 1PX 1.09144 35 1PY 1.03435 36 1PZ 1.10333 37 13 H 1S 0.84003 38 14 H 1S 0.84273 39 15 H 1S 0.84069 40 16 H 1S 0.83957 41 17 S 1S 1.88815 42 1PX 0.79434 43 1PY 0.79899 44 1PZ 0.86792 45 1D 0 0.06728 46 1D+1 0.03966 47 1D-1 0.09303 48 1D+2 0.10955 49 1D-2 0.17809 50 18 O 1S 1.87371 51 1PX 1.57177 52 1PY 1.47626 53 1PZ 1.68166 54 19 O 1S 1.88558 55 1PX 1.51816 56 1PY 1.55757 57 1PZ 1.64410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027859 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.309834 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836733 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.834558 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.002561 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.943447 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330118 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.351722 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842730 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840690 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839567 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837012 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.603400 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.605414 Mulliken charges: 1 1 C -0.027859 2 C -0.309834 3 C 0.072300 4 C -0.309900 5 H 0.138075 6 H 0.163267 7 H 0.145205 8 H 0.165442 9 C -0.002561 10 C 0.056553 11 C -0.330118 12 C -0.351722 13 H 0.159966 14 H 0.157270 15 H 0.159310 16 H 0.160433 17 S 1.162988 18 O -0.603400 19 O -0.605414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.110216 2 C -0.144392 3 C 0.217504 4 C -0.146633 9 C -0.002561 10 C 0.056553 11 C -0.012882 12 C -0.031979 17 S 1.162988 18 O -0.603400 19 O -0.605414 APT charges: 1 1 C -0.027859 2 C -0.309834 3 C 0.072300 4 C -0.309900 5 H 0.138075 6 H 0.163267 7 H 0.145205 8 H 0.165442 9 C -0.002561 10 C 0.056553 11 C -0.330118 12 C -0.351722 13 H 0.159966 14 H 0.157270 15 H 0.159310 16 H 0.160433 17 S 1.162988 18 O -0.603400 19 O -0.605414 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.110216 2 C -0.144392 3 C 0.217504 4 C -0.146633 9 C -0.002561 10 C 0.056553 11 C -0.012882 12 C -0.031979 17 S 1.162988 18 O -0.603400 19 O -0.605414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5325 Y= -0.9047 Z= 1.4660 Tot= 1.8031 N-N= 3.486752698442D+02 E-N=-6.256856947674D+02 KE=-3.454491840049D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172280 -0.922313 2 O -1.108232 -1.006184 3 O -1.078915 -0.963699 4 O -1.014061 -1.023845 5 O -0.990361 -1.005147 6 O -0.900380 -0.911604 7 O -0.844915 -0.861134 8 O -0.770312 -0.775530 9 O -0.743820 -0.631192 10 O -0.717158 -0.718986 11 O -0.632194 -0.629354 12 O -0.606288 -0.580934 13 O -0.598402 -0.610394 14 O -0.583164 -0.486189 15 O -0.544571 -0.395629 16 O -0.538862 -0.442810 17 O -0.525901 -0.515547 18 O -0.521660 -0.454464 19 O -0.509458 -0.530383 20 O -0.489819 -0.485216 21 O -0.473484 -0.391873 22 O -0.452793 -0.437697 23 O -0.441792 -0.379586 24 O -0.433581 -0.350574 25 O -0.426800 -0.388294 26 O -0.401697 -0.394140 27 O -0.372504 -0.362137 28 O -0.347550 -0.273142 29 O -0.310757 -0.344463 30 V -0.030366 -0.286169 31 V -0.013587 -0.171001 32 V 0.022356 -0.109161 33 V 0.029847 -0.272618 34 V 0.043914 -0.252163 35 V 0.086890 -0.226329 36 V 0.105428 -0.047451 37 V 0.136616 -0.221271 38 V 0.138922 -0.223619 39 V 0.152815 -0.240631 40 V 0.166216 -0.187106 41 V 0.178402 -0.210798 42 V 0.190960 -0.242679 43 V 0.197133 -0.216113 44 V 0.208154 -0.197864 45 V 0.212518 -0.245203 46 V 0.213577 -0.219492 47 V 0.215995 -0.230532 48 V 0.220049 -0.233048 49 V 0.224062 -0.241594 50 V 0.227312 -0.237650 51 V 0.228099 -0.240496 52 V 0.238250 -0.250362 53 V 0.285736 -0.064443 54 V 0.295201 -0.127068 55 V 0.300003 -0.103654 56 V 0.307951 -0.108216 57 V 0.336450 -0.047204 Total kinetic energy from orbitals=-3.454491840049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.365 17.570 121.802 22.969 5.085 71.410 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000493 0.000000756 0.000060758 2 6 -0.003043210 0.000028444 0.004259400 3 6 -0.008559225 -0.002574656 0.003353852 4 6 0.000003833 -0.000076092 0.000026439 5 1 -0.000001672 -0.000012776 -0.000007937 6 1 0.000010710 0.000007400 0.000016063 7 1 -0.000001094 0.000005589 -0.000031972 8 1 -0.000005904 0.000019381 0.000021335 9 6 -0.000019619 -0.000002392 -0.000010975 10 6 -0.000013804 0.000022177 0.000004618 11 6 -0.000020817 0.000021684 -0.000003246 12 6 -0.000011446 0.000012546 0.000009643 13 1 0.000005744 -0.000000656 -0.000004676 14 1 -0.000001953 -0.000003217 -0.000001625 15 1 0.000002041 0.000001779 -0.000005427 16 1 0.000005201 0.000002179 0.000002811 17 16 0.003101508 -0.000010104 -0.004318143 18 8 -0.000016347 -0.000041973 0.000009029 19 8 0.008566546 0.002599931 -0.003379947 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566546 RMS 0.002045083 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014379579 RMS 0.002602801 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02707 0.00180 0.00762 0.01052 0.01184 Eigenvalues --- 0.01684 0.01826 0.01933 0.01985 0.02084 Eigenvalues --- 0.02367 0.02873 0.03638 0.04102 0.04442 Eigenvalues --- 0.04555 0.06641 0.07828 0.08054 0.08538 Eigenvalues --- 0.08596 0.10176 0.10459 0.10681 0.10803 Eigenvalues --- 0.10926 0.13750 0.14552 0.14871 0.15699 Eigenvalues --- 0.17945 0.19205 0.26020 0.26381 0.26847 Eigenvalues --- 0.26903 0.27273 0.27933 0.27996 0.28056 Eigenvalues --- 0.30323 0.36912 0.37427 0.39243 0.45765 Eigenvalues --- 0.50311 0.57435 0.60975 0.72707 0.75625 Eigenvalues --- 0.77265 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 0.76783 0.21633 -0.21158 0.19739 -0.18302 D19 D10 D16 R19 D20 1 -0.17671 0.17635 0.16225 -0.14412 -0.14332 RFO step: Lambda0=4.601356892D-03 Lambda=-1.50233822D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04794524 RMS(Int)= 0.00390320 Iteration 2 RMS(Cart)= 0.00528149 RMS(Int)= 0.00067189 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00067187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59425 -0.00007 0.00000 0.02899 0.02904 2.62328 R2 2.69580 0.00076 0.00000 -0.03554 -0.03550 2.66031 R3 2.06040 0.00000 0.00000 0.00049 0.00049 2.06088 R4 2.06126 0.00002 0.00000 -0.00110 -0.00110 2.06016 R5 2.79340 0.00043 0.00000 0.00217 0.00214 2.79555 R6 2.60065 0.00094 0.00000 0.03535 0.03534 2.63599 R7 2.06210 0.00002 0.00000 0.00056 0.00056 2.06266 R8 2.80613 0.00057 0.00000 0.00787 0.00786 2.81399 R9 3.77945 0.01385 0.00000 -0.22963 -0.22963 3.54982 R10 2.05060 -0.00001 0.00000 -0.00175 -0.00175 2.04886 R11 2.80991 0.00103 0.00000 0.00003 -0.00001 2.80990 R12 2.53357 0.00002 0.00000 -0.00179 -0.00179 2.53177 R13 2.53584 0.00002 0.00000 -0.00122 -0.00122 2.53462 R14 2.04289 0.00000 0.00000 0.00117 0.00117 2.04406 R15 2.04185 0.00000 0.00000 0.00023 0.00023 2.04208 R16 2.04080 0.00000 0.00000 -0.00086 -0.00086 2.03994 R17 2.04121 0.00001 0.00000 -0.00035 -0.00035 2.04085 R18 2.68596 -0.00005 0.00000 0.01010 0.01010 2.69605 R19 2.74240 -0.00056 0.00000 0.04117 0.04117 2.78357 A1 2.09407 0.00023 0.00000 -0.00540 -0.00682 2.08725 A2 2.11174 0.00000 0.00000 -0.01008 -0.00940 2.10234 A3 2.07038 -0.00012 0.00000 0.01450 0.01519 2.08558 A4 2.11024 0.00045 0.00000 -0.00770 -0.00886 2.10138 A5 2.10638 -0.00068 0.00000 -0.02160 -0.02467 2.08171 A6 2.02884 0.00037 0.00000 0.00108 -0.00025 2.02860 A7 2.11679 0.00061 0.00000 -0.00372 -0.00451 2.11228 A8 2.10423 -0.00200 0.00000 -0.02498 -0.02794 2.07629 A9 1.65245 0.00375 0.00000 0.03057 0.03142 1.68387 A10 2.04001 0.00099 0.00000 0.00825 0.00709 2.04710 A11 1.66565 -0.00515 0.00000 0.00089 0.00055 1.66619 A12 1.58933 0.00308 0.00000 0.05950 0.06017 1.64950 A13 2.06782 0.00134 0.00000 -0.01136 -0.01286 2.05496 A14 2.08509 -0.00031 0.00000 0.01917 0.01983 2.10492 A15 2.11895 -0.00083 0.00000 -0.00982 -0.00910 2.10985 A16 2.01780 0.00079 0.00000 -0.00904 -0.01040 2.00739 A17 2.10446 -0.00035 0.00000 0.00215 0.00283 2.10729 A18 2.16081 -0.00045 0.00000 0.00694 0.00762 2.16842 A19 2.01843 0.00051 0.00000 -0.00914 -0.01054 2.00789 A20 2.11316 -0.00028 0.00000 0.00737 0.00806 2.12122 A21 2.15137 -0.00025 0.00000 0.00188 0.00257 2.15395 A22 2.15596 0.00000 0.00000 -0.00246 -0.00246 2.15350 A23 2.15414 0.00000 0.00000 0.00190 0.00190 2.15604 A24 1.97308 0.00000 0.00000 0.00056 0.00056 1.97364 A25 2.15822 0.00000 0.00000 0.00068 0.00068 2.15890 A26 2.15288 0.00000 0.00000 -0.00120 -0.00120 2.15168 A27 1.97206 0.00000 0.00000 0.00051 0.00051 1.97257 A28 2.31652 0.00001 0.00000 -0.03866 -0.03866 2.27786 A29 2.09063 0.01438 0.00000 0.01838 0.01838 2.10901 D1 -3.03092 -0.00047 0.00000 -0.00706 -0.00677 -3.03769 D2 0.41319 -0.00106 0.00000 0.10313 0.10271 0.51590 D3 -0.01786 0.00060 0.00000 -0.01498 -0.01468 -0.03254 D4 -2.85694 0.00001 0.00000 0.09521 0.09480 -2.76214 D5 0.01626 0.00070 0.00000 0.01383 0.01378 0.03004 D6 2.99905 0.00204 0.00000 -0.00117 -0.00140 2.99765 D7 -2.99982 -0.00036 0.00000 0.02332 0.02340 -2.97642 D8 -0.01703 0.00098 0.00000 0.00832 0.00822 -0.00881 D9 -0.38966 0.00120 0.00000 -0.11292 -0.11252 -0.50218 D10 2.72984 0.00025 0.00000 -0.10749 -0.10723 2.62261 D11 3.04093 0.00061 0.00000 -0.00642 -0.00628 3.03465 D12 -0.12276 -0.00034 0.00000 -0.00099 -0.00098 -0.12374 D13 2.91997 0.00182 0.00000 -0.01041 -0.01070 2.90927 D14 -0.05960 0.00040 0.00000 0.00215 0.00178 -0.05782 D15 -0.45322 -0.00014 0.00000 -0.11470 -0.11415 -0.56737 D16 2.85040 -0.00156 0.00000 -0.10214 -0.10168 2.74872 D17 1.18755 0.00545 0.00000 -0.03002 -0.03024 1.15732 D18 -1.79201 0.00403 0.00000 -0.01746 -0.01776 -1.80978 D19 0.44744 0.00020 0.00000 0.09694 0.09625 0.54369 D20 -2.67814 0.00118 0.00000 0.09327 0.09273 -2.58541 D21 -2.91589 -0.00170 0.00000 -0.00422 -0.00465 -2.92054 D22 0.24171 -0.00072 0.00000 -0.00789 -0.00817 0.23355 D23 -1.22924 -0.00584 0.00000 0.02792 0.02825 -1.20099 D24 1.92837 -0.00486 0.00000 0.02425 0.02473 1.95309 D25 -1.09656 0.00023 0.00000 -0.04139 -0.04167 -1.13823 D26 3.05588 -0.00020 0.00000 -0.04275 -0.04263 3.01325 D27 1.01152 -0.00119 0.00000 -0.05804 -0.05786 0.95365 D28 -0.02907 -0.00103 0.00000 0.01444 0.01440 -0.01467 D29 3.13515 -0.00007 0.00000 0.00879 0.00893 -3.13911 D30 3.09593 -0.00205 0.00000 0.01818 0.01801 3.11394 D31 -0.02303 -0.00108 0.00000 0.01254 0.01253 -0.01050 D32 3.11859 -0.00052 0.00000 0.00240 0.00233 3.12092 D33 -0.02497 -0.00053 0.00000 0.00329 0.00322 -0.02175 D34 -0.00563 0.00053 0.00000 -0.00143 -0.00136 -0.00698 D35 3.13400 0.00053 0.00000 -0.00054 -0.00047 3.13353 D36 -3.12488 0.00050 0.00000 -0.00638 -0.00631 -3.13119 D37 0.02541 0.00051 0.00000 -0.00498 -0.00490 0.02050 D38 -0.00711 -0.00051 0.00000 -0.00065 -0.00072 -0.00783 D39 -3.14000 -0.00050 0.00000 0.00075 0.00068 -3.13932 D40 -1.90975 0.00001 0.00000 0.09363 0.09363 -1.81612 Item Value Threshold Converged? Maximum Force 0.014380 0.000450 NO RMS Force 0.002603 0.000300 NO Maximum Displacement 0.153326 0.001800 NO RMS Displacement 0.049635 0.001200 NO Predicted change in Energy= 1.862785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.571614 1.072569 -0.003670 2 6 0 -5.415636 2.446119 -0.130478 3 6 0 -6.653271 1.055627 -2.145027 4 6 0 -6.221762 0.349833 -1.021896 5 1 0 -5.086369 0.534028 0.811105 6 1 0 -6.236417 -0.734165 -1.006245 7 1 0 -6.964547 0.534037 -3.051919 8 1 0 -4.831102 3.004803 0.600760 9 6 0 -7.098310 2.467340 -1.982471 10 6 0 -6.417131 3.220222 -0.896128 11 6 0 -8.055750 2.978296 -2.768081 12 6 0 -6.689313 4.500116 -0.601554 13 1 0 -8.424337 3.990987 -2.675312 14 1 0 -8.538305 2.422651 -3.559376 15 1 0 -7.419025 5.094273 -1.130512 16 1 0 -6.191798 5.045574 0.186670 17 16 0 -4.066481 2.406219 -2.004912 18 8 0 -3.735793 3.779673 -2.204191 19 8 0 -4.944512 1.511443 -2.778332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388182 0.000000 3 C 2.399099 2.742921 0.000000 4 C 1.407773 2.416378 1.394908 0.000000 5 H 1.090572 2.156637 3.386143 2.164010 0.000000 6 H 2.170577 3.399243 2.161931 1.084209 2.496735 7 H 3.394422 3.819686 1.091513 2.169482 4.295405 8 H 2.155741 1.090191 3.828698 3.408198 2.492816 9 C 2.862140 2.502344 1.489100 2.484931 3.948376 10 C 2.474631 1.479341 2.510176 2.879779 3.449813 11 C 4.176684 3.769664 2.460040 3.649862 5.253783 12 C 3.654421 2.462330 3.774667 4.197635 4.504985 13 H 4.877793 4.232621 3.469037 4.565427 5.936977 14 H 4.823590 4.637775 2.724425 4.012699 5.880805 15 H 4.566925 3.467904 4.233944 4.894380 5.477864 16 H 4.025621 2.731332 4.644292 4.848867 4.686783 17 S 2.837080 2.309830 2.921509 3.136922 3.532028 18 O 3.942201 2.983375 3.991943 4.397916 4.631444 19 O 2.878301 2.847228 1.878484 2.462879 3.722838 6 7 8 9 10 6 H 0.000000 7 H 2.514615 0.000000 8 H 4.305491 4.898809 0.000000 9 C 3.456228 2.213430 3.478819 0.000000 10 C 3.960045 3.487505 2.191476 1.486936 0.000000 11 C 4.494040 2.691781 4.663491 1.339757 2.499561 12 C 5.269401 4.670099 2.671043 2.491262 1.341262 13 H 5.468074 3.771382 4.961506 2.135386 2.790779 14 H 4.667189 2.510197 5.602587 2.135933 3.496911 15 H 5.948503 4.969317 3.749738 2.780192 2.137941 16 H 5.901730 5.607099 2.487511 3.489159 2.134276 17 S 3.945627 3.605561 2.780733 3.032528 2.723519 18 O 5.297445 4.655926 3.109321 3.616338 3.035389 19 O 3.138800 2.260689 3.696112 2.487163 2.937894 11 12 13 14 15 11 C 0.000000 12 C 2.979417 0.000000 13 H 1.081668 2.751362 0.000000 14 H 1.080624 4.059968 1.803950 0.000000 15 H 2.750348 1.079490 2.148092 3.780176 0.000000 16 H 4.059373 1.079974 3.779858 5.139910 1.800951 17 S 4.101702 3.637727 4.685278 4.734325 4.385175 18 O 4.429695 3.436679 4.716890 5.171281 4.055510 19 O 3.439703 4.088380 4.274100 3.788888 4.655662 16 17 18 19 16 H 0.000000 17 S 4.035615 0.000000 18 O 3.653858 1.426689 0.000000 19 O 4.778811 1.473004 2.633534 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.222550 -1.277275 1.588466 2 6 0 0.276521 0.102703 1.447760 3 6 0 -0.863020 -1.394982 -0.547736 4 6 0 -0.376483 -2.055945 0.580173 5 1 0 0.749200 -1.770550 2.406187 6 1 0 -0.311249 -3.137874 0.606309 7 1 0 -1.138488 -1.947026 -1.448161 8 1 0 0.821109 0.710100 2.170953 9 6 0 -1.410146 -0.018291 -0.396755 10 6 0 -0.782127 0.793400 0.679222 11 6 0 -2.405565 0.413027 -1.182920 12 6 0 -1.146663 2.052661 0.962702 13 1 0 -2.847340 1.396729 -1.098231 14 1 0 -2.848902 -0.184432 -1.966656 15 1 0 -1.920126 2.586250 0.431349 16 1 0 -0.687668 2.641032 1.743398 17 16 0 1.617850 0.143576 -0.432262 18 8 0 1.845789 1.535591 -0.646221 19 8 0 0.805143 -0.820996 -1.193082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970512 1.1081846 0.9408185 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9952701078 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999290 0.007240 -0.002770 -0.036877 Ang= 4.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.940977261615E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0003 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 -0.000879776 -0.004983765 -0.001357757 2 6 0.002241427 0.003785599 -0.001875314 3 6 0.001778514 0.002940770 -0.004023150 4 6 0.003072585 -0.001512050 0.004719952 5 1 -0.000346900 0.000007257 0.000137060 6 1 -0.000309435 -0.000044163 0.000285109 7 1 -0.000566460 -0.000329075 -0.000165387 8 1 -0.000077364 0.000080261 0.000323988 9 6 -0.000873014 0.000740251 -0.000410309 10 6 -0.000707401 0.000466865 0.000109708 11 6 0.000130971 -0.000024519 0.000163338 12 6 -0.000004669 -0.000129033 -0.000115414 13 1 0.000034345 0.000014919 -0.000025200 14 1 -0.000002902 -0.000001798 0.000012843 15 1 0.000053458 0.000021466 -0.000045899 16 1 -0.000012571 -0.000015868 0.000004568 17 16 0.001208599 0.001799943 0.004555895 18 8 0.000111837 0.000640214 0.000007053 19 8 -0.004851246 -0.003457272 -0.002301084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004983765 RMS 0.001787745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115621 RMS 0.001363335 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05223 0.00187 0.00854 0.01072 0.01261 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02366 0.02871 0.03643 0.04216 0.04442 Eigenvalues --- 0.04582 0.06634 0.07823 0.08085 0.08537 Eigenvalues --- 0.08596 0.10158 0.10432 0.10681 0.10799 Eigenvalues --- 0.10905 0.13720 0.14550 0.14870 0.15684 Eigenvalues --- 0.17941 0.19179 0.26019 0.26381 0.26847 Eigenvalues --- 0.26902 0.27270 0.27933 0.27991 0.28054 Eigenvalues --- 0.30218 0.36877 0.37396 0.39239 0.45757 Eigenvalues --- 0.50312 0.57378 0.60916 0.72709 0.75625 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 D4 1 -0.76110 -0.20998 0.20249 -0.18105 0.18098 R19 D10 D19 D16 R2 1 0.17741 -0.16923 0.15794 -0.15653 -0.14044 RFO step: Lambda0=8.022135164D-04 Lambda=-4.78135983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01726522 RMS(Int)= 0.00026015 Iteration 2 RMS(Cart)= 0.00035906 RMS(Int)= 0.00006512 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62328 0.00426 0.00000 -0.00318 -0.00316 2.62012 R2 2.66031 -0.00218 0.00000 0.00586 0.00587 2.66617 R3 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06055 R4 2.06016 0.00022 0.00000 0.00050 0.00050 2.06067 R5 2.79555 0.00071 0.00000 0.00006 0.00007 2.79562 R6 2.63599 0.00424 0.00000 -0.00543 -0.00544 2.63056 R7 2.06266 0.00046 0.00000 0.00057 0.00057 2.06323 R8 2.81399 0.00070 0.00000 -0.00284 -0.00285 2.81114 R9 3.54982 -0.00422 0.00000 0.09075 0.09075 3.64057 R10 2.04886 0.00005 0.00000 0.00044 0.00044 2.04930 R11 2.80990 -0.00013 0.00000 0.00017 0.00017 2.81007 R12 2.53177 -0.00021 0.00000 0.00043 0.00043 2.53220 R13 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53485 R14 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R15 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R16 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 R17 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R18 2.69605 0.00064 0.00000 -0.00109 -0.00109 2.69497 R19 2.78357 0.00467 0.00000 -0.00489 -0.00489 2.77868 A1 2.08725 0.00001 0.00000 0.00272 0.00256 2.08981 A2 2.10234 0.00004 0.00000 0.00101 0.00107 2.10340 A3 2.08558 -0.00005 0.00000 -0.00265 -0.00260 2.08298 A4 2.10138 -0.00019 0.00000 0.00141 0.00137 2.10275 A5 2.08171 0.00018 0.00000 0.00721 0.00698 2.08869 A6 2.02860 -0.00012 0.00000 0.00056 0.00051 2.02911 A7 2.11228 -0.00009 0.00000 -0.00074 -0.00079 2.11149 A8 2.07629 0.00088 0.00000 0.01143 0.01113 2.08742 A9 1.68387 -0.00196 0.00000 -0.01076 -0.01065 1.67322 A10 2.04710 -0.00063 0.00000 -0.00190 -0.00196 2.04513 A11 1.66619 0.00212 0.00000 0.00328 0.00323 1.66943 A12 1.64950 -0.00064 0.00000 -0.01960 -0.01950 1.63000 A13 2.05496 -0.00089 0.00000 0.00443 0.00422 2.05918 A14 2.10492 0.00020 0.00000 -0.00404 -0.00399 2.10093 A15 2.10985 0.00066 0.00000 0.00200 0.00205 2.11190 A16 2.00739 -0.00025 0.00000 0.00315 0.00298 2.01037 A17 2.10729 0.00021 0.00000 -0.00064 -0.00056 2.10674 A18 2.16842 0.00004 0.00000 -0.00252 -0.00244 2.16599 A19 2.00789 0.00001 0.00000 0.00435 0.00421 2.01210 A20 2.12122 0.00011 0.00000 -0.00295 -0.00288 2.11834 A21 2.15395 -0.00011 0.00000 -0.00141 -0.00133 2.15261 A22 2.15350 0.00000 0.00000 0.00061 0.00061 2.15411 A23 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A24 1.97364 0.00001 0.00000 -0.00008 -0.00008 1.97356 A25 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15877 A26 2.15168 -0.00001 0.00000 0.00030 0.00030 2.15198 A27 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 A28 2.27786 0.00015 0.00000 0.00432 0.00432 2.28219 A29 2.10901 -0.00712 0.00000 -0.01592 -0.01592 2.09310 D1 -3.03769 -0.00010 0.00000 -0.00320 -0.00320 -3.04089 D2 0.51590 0.00028 0.00000 -0.02856 -0.02858 0.48732 D3 -0.03254 -0.00014 0.00000 0.00567 0.00569 -0.02686 D4 -2.76214 0.00024 0.00000 -0.01968 -0.01969 -2.78183 D5 0.03004 -0.00023 0.00000 -0.00771 -0.00769 0.02235 D6 2.99765 -0.00038 0.00000 0.00786 0.00785 3.00550 D7 -2.97642 -0.00021 0.00000 -0.01678 -0.01676 -2.99318 D8 -0.00881 -0.00035 0.00000 -0.00121 -0.00122 -0.01004 D9 -0.50218 -0.00051 0.00000 0.03024 0.03026 -0.47192 D10 2.62261 -0.00007 0.00000 0.03003 0.03005 2.65266 D11 3.03465 -0.00013 0.00000 0.00580 0.00581 3.04046 D12 -0.12374 0.00031 0.00000 0.00559 0.00559 -0.11815 D13 2.90927 -0.00037 0.00000 0.00952 0.00953 2.91880 D14 -0.05782 -0.00018 0.00000 -0.00546 -0.00548 -0.06330 D15 -0.56737 0.00007 0.00000 0.03926 0.03934 -0.52804 D16 2.74872 0.00026 0.00000 0.02428 0.02433 2.77305 D17 1.15732 -0.00163 0.00000 0.01260 0.01258 1.16990 D18 -1.80978 -0.00144 0.00000 -0.00238 -0.00243 -1.81221 D19 0.54369 -0.00009 0.00000 -0.03506 -0.03515 0.50855 D20 -2.58541 -0.00043 0.00000 -0.03385 -0.03392 -2.61933 D21 -2.92054 0.00042 0.00000 -0.00633 -0.00635 -2.92689 D22 0.23355 0.00008 0.00000 -0.00511 -0.00513 0.22842 D23 -1.20099 0.00239 0.00000 -0.01336 -0.01331 -1.21430 D24 1.95309 0.00205 0.00000 -0.01214 -0.01209 1.94101 D25 -1.13823 0.00049 0.00000 0.02479 0.02476 -1.11348 D26 3.01325 0.00053 0.00000 0.02689 0.02690 3.04015 D27 0.95365 0.00097 0.00000 0.03130 0.03133 0.98498 D28 -0.01467 0.00053 0.00000 0.00122 0.00121 -0.01346 D29 -3.13911 0.00007 0.00000 0.00144 0.00145 -3.13766 D30 3.11394 0.00088 0.00000 -0.00003 -0.00004 3.11389 D31 -0.01050 0.00043 0.00000 0.00020 0.00019 -0.01031 D32 3.12092 0.00022 0.00000 0.00036 0.00036 3.12128 D33 -0.02175 0.00019 0.00000 -0.00094 -0.00094 -0.02270 D34 -0.00698 -0.00015 0.00000 0.00165 0.00165 -0.00533 D35 3.13353 -0.00018 0.00000 0.00035 0.00035 3.13388 D36 -3.13119 -0.00030 0.00000 -0.00007 -0.00006 -3.13125 D37 0.02050 -0.00025 0.00000 0.00034 0.00034 0.02085 D38 -0.00783 0.00018 0.00000 -0.00024 -0.00025 -0.00807 D39 -3.13932 0.00023 0.00000 0.00017 0.00016 -3.13916 D40 -1.81612 0.00018 0.00000 -0.03196 -0.03196 -1.84808 Item Value Threshold Converged? Maximum Force 0.007116 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.061926 0.001800 NO RMS Displacement 0.017261 0.001200 NO Predicted change in Energy= 1.666024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.562881 1.070921 -0.005761 2 6 0 -5.428378 2.446245 -0.118874 3 6 0 -6.676653 1.048467 -2.134219 4 6 0 -6.213262 0.345098 -1.025938 5 1 0 -5.069097 0.530932 0.802668 6 1 0 -6.214512 -0.739254 -1.012011 7 1 0 -6.997317 0.525927 -3.037652 8 1 0 -4.847542 3.007306 0.613887 9 6 0 -7.107525 2.463778 -1.978757 10 6 0 -6.423624 3.218064 -0.894980 11 6 0 -8.059285 2.979953 -2.768232 12 6 0 -6.688790 4.501627 -0.609562 13 1 0 -8.418521 3.996392 -2.681662 14 1 0 -8.545198 2.424791 -3.557791 15 1 0 -7.413355 5.096761 -1.144740 16 1 0 -6.190149 5.049558 0.176332 17 16 0 -4.060507 2.404660 -2.005911 18 8 0 -3.709151 3.776338 -2.175765 19 8 0 -4.935729 1.532081 -2.802601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386508 0.000000 3 C 2.402359 2.752016 0.000000 4 C 1.410877 2.419427 1.392030 0.000000 5 H 1.090399 2.155632 3.387829 2.165052 0.000000 6 H 2.171150 3.400457 2.160757 1.084442 2.493674 7 H 3.398086 3.829942 1.091817 2.166664 4.297222 8 H 2.155287 1.090458 3.838591 3.411974 2.493422 9 C 2.866825 2.505794 1.487590 2.489252 3.953151 10 C 2.478268 1.479378 2.511352 2.883632 3.455059 11 C 4.184218 3.771686 2.458512 3.658668 5.262154 12 C 3.660873 2.460489 3.774790 4.204311 4.514889 13 H 4.886052 4.232233 3.467572 4.575646 5.947152 14 H 4.831573 4.641248 2.722551 4.021608 5.889277 15 H 4.574813 3.466665 4.232078 4.902310 5.489512 16 H 4.031895 2.728493 4.645865 4.855711 4.697556 17 S 2.834888 2.331032 2.949566 3.136319 3.523667 18 O 3.932495 2.992606 4.031014 4.400691 4.610117 19 O 2.903154 2.877636 1.926507 2.489488 3.744069 6 7 8 9 10 6 H 0.000000 7 H 2.513302 0.000000 8 H 4.306839 4.910449 0.000000 9 C 3.462872 2.211034 3.482060 0.000000 10 C 3.964567 3.488233 2.192061 1.487024 0.000000 11 C 4.507771 2.687490 4.664202 1.339984 2.498231 12 C 5.277664 4.668726 2.668336 2.490555 1.341384 13 H 5.483770 3.767051 4.958914 2.135812 2.788842 14 H 4.682336 2.504429 5.604898 2.135831 3.495844 15 H 5.959355 4.964749 3.747264 2.778798 2.138095 16 H 5.909576 5.607535 2.482909 3.488874 2.134617 17 S 3.938498 3.635791 2.801062 3.047712 2.734980 18 O 5.293555 4.703196 3.109582 3.648365 3.052940 19 O 3.162350 2.306022 3.722426 2.502693 2.948794 11 12 13 14 15 11 C 0.000000 12 C 2.975501 0.000000 13 H 1.081524 2.746057 0.000000 14 H 1.080611 4.056052 1.803768 0.000000 15 H 2.744783 1.079626 2.140865 3.774032 0.000000 16 H 4.055539 1.080047 3.773981 5.136082 1.801025 17 S 4.111244 3.640733 4.688554 4.745650 4.385272 18 O 4.461941 3.443441 4.741574 5.208073 4.065422 19 O 3.442981 4.086667 4.268172 3.794141 4.646943 16 17 18 19 16 H 0.000000 17 S 4.036464 0.000000 18 O 3.648123 1.426114 0.000000 19 O 4.777055 1.470416 2.633269 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216339 -1.276628 1.588953 2 6 0 0.267324 0.102694 1.457522 3 6 0 -0.907935 -1.393512 -0.530876 4 6 0 -0.395951 -2.053350 0.582782 5 1 0 0.746901 -1.775479 2.400508 6 1 0 -0.332034 -3.135554 0.610395 7 1 0 -1.202548 -1.946054 -1.425282 8 1 0 0.818210 0.707051 2.178893 9 6 0 -1.421942 -0.004658 -0.390141 10 6 0 -0.777486 0.803310 0.679019 11 6 0 -2.408092 0.443227 -1.179104 12 6 0 -1.117336 2.072287 0.950149 13 1 0 -2.827106 1.437355 -1.102746 14 1 0 -2.864952 -0.150295 -1.958034 15 1 0 -1.879784 2.615910 0.412804 16 1 0 -0.647360 2.659305 1.725412 17 16 0 1.622890 0.118567 -0.438764 18 8 0 1.890181 1.506505 -0.628464 19 8 0 0.796432 -0.815196 -1.217980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961763 1.0989245 0.9348596 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4434344758 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000439 -0.000627 0.007003 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.952921185086E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0003 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 0.000111799 0.000579332 0.000274166 2 6 -0.000464788 -0.000520285 0.000445222 3 6 -0.000916332 -0.000479846 0.000736762 4 6 -0.000337119 0.000237884 -0.000749298 5 1 0.000080679 -0.000032768 -0.000040432 6 1 0.000107429 -0.000003510 -0.000077417 7 1 0.000213252 0.000083700 0.000017782 8 1 0.000033519 0.000005284 -0.000049439 9 6 0.000340975 -0.000159686 0.000070148 10 6 0.000131178 -0.000070222 -0.000103576 11 6 -0.000003283 0.000011639 -0.000065118 12 6 0.000027377 0.000034632 -0.000012524 13 1 -0.000008532 0.000000269 0.000006210 14 1 0.000000105 0.000000582 -0.000007394 15 1 -0.000006750 -0.000001550 0.000008048 16 1 0.000005284 0.000004379 -0.000002845 17 16 -0.000197989 -0.000007169 -0.000624629 18 8 0.000108034 -0.000056125 -0.000089508 19 8 0.000775161 0.000373459 0.000263843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916332 RMS 0.000295712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507529 RMS 0.000252412 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06495 0.00183 0.00948 0.01079 0.01311 Eigenvalues --- 0.01690 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03677 0.04205 0.04441 Eigenvalues --- 0.04581 0.06662 0.07839 0.08102 0.08538 Eigenvalues --- 0.08596 0.10176 0.10445 0.10682 0.10802 Eigenvalues --- 0.10913 0.13736 0.14583 0.14870 0.15698 Eigenvalues --- 0.17944 0.19268 0.26022 0.26388 0.26847 Eigenvalues --- 0.26903 0.27275 0.27933 0.27996 0.28059 Eigenvalues --- 0.30623 0.36904 0.37410 0.39247 0.45762 Eigenvalues --- 0.50314 0.57408 0.60958 0.72691 0.75625 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.75572 -0.20702 0.19834 -0.18666 0.18223 D4 D10 D19 D16 R2 1 0.17597 -0.16884 0.16273 -0.15566 -0.14376 RFO step: Lambda0=2.737160562D-05 Lambda=-1.56883037D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414938 RMS(Int)= 0.00001533 Iteration 2 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62012 -0.00054 0.00000 0.00137 0.00137 2.62149 R2 2.66617 0.00029 0.00000 -0.00165 -0.00165 2.66452 R3 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R4 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R5 2.79562 -0.00004 0.00000 0.00009 0.00009 2.79570 R6 2.63056 -0.00057 0.00000 0.00161 0.00161 2.63216 R7 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R8 2.81114 -0.00023 0.00000 0.00023 0.00023 2.81137 R9 3.64057 0.00085 0.00000 -0.01685 -0.01685 3.62372 R10 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R11 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R12 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R13 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R14 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R15 2.04206 0.00001 0.00000 0.00003 0.00003 2.04208 R16 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R17 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.69497 -0.00002 0.00000 0.00035 0.00035 2.69532 R19 2.77868 -0.00048 0.00000 0.00202 0.00202 2.78071 A1 2.08981 -0.00010 0.00000 -0.00051 -0.00051 2.08930 A2 2.10340 0.00006 0.00000 -0.00029 -0.00029 2.10312 A3 2.08298 0.00004 0.00000 0.00060 0.00060 2.08358 A4 2.10275 0.00003 0.00000 -0.00062 -0.00062 2.10213 A5 2.08869 0.00002 0.00000 -0.00083 -0.00083 2.08785 A6 2.02911 0.00001 0.00000 -0.00011 -0.00012 2.02899 A7 2.11149 -0.00008 0.00000 -0.00020 -0.00020 2.11129 A8 2.08742 -0.00008 0.00000 -0.00091 -0.00092 2.08650 A9 1.67322 0.00042 0.00000 -0.00009 -0.00009 1.67313 A10 2.04513 0.00017 0.00000 0.00059 0.00059 2.04573 A11 1.66943 -0.00042 0.00000 -0.00077 -0.00077 1.66866 A12 1.63000 -0.00006 0.00000 0.00267 0.00267 1.63267 A13 2.05918 0.00022 0.00000 -0.00050 -0.00050 2.05868 A14 2.10093 -0.00007 0.00000 0.00088 0.00088 2.10181 A15 2.11190 -0.00014 0.00000 -0.00070 -0.00070 2.11120 A16 2.01037 0.00002 0.00000 -0.00037 -0.00037 2.01000 A17 2.10674 -0.00003 0.00000 0.00004 0.00004 2.10678 A18 2.16599 0.00001 0.00000 0.00034 0.00035 2.16634 A19 2.01210 0.00003 0.00000 -0.00065 -0.00066 2.01144 A20 2.11834 -0.00003 0.00000 0.00053 0.00053 2.11887 A21 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A22 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A23 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A24 1.97356 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.28219 -0.00002 0.00000 -0.00105 -0.00105 2.28113 A29 2.09310 0.00151 0.00000 0.00264 0.00264 2.09573 D1 -3.04089 0.00004 0.00000 -0.00008 -0.00008 -3.04098 D2 0.48732 -0.00012 0.00000 0.00455 0.00455 0.49187 D3 -0.02686 0.00001 0.00000 -0.00180 -0.00180 -0.02865 D4 -2.78183 -0.00015 0.00000 0.00284 0.00284 -2.77899 D5 0.02235 -0.00003 0.00000 0.00006 0.00006 0.02241 D6 3.00550 0.00001 0.00000 -0.00232 -0.00232 3.00318 D7 -2.99318 0.00000 0.00000 0.00181 0.00181 -2.99137 D8 -0.01004 0.00004 0.00000 -0.00056 -0.00056 -0.01060 D9 -0.47192 0.00018 0.00000 -0.00502 -0.00502 -0.47694 D10 2.65266 0.00009 0.00000 -0.00398 -0.00398 2.64867 D11 3.04046 0.00002 0.00000 -0.00047 -0.00047 3.03999 D12 -0.11815 -0.00006 0.00000 0.00056 0.00056 -0.11758 D13 2.91880 0.00003 0.00000 -0.00202 -0.00202 2.91678 D14 -0.06330 -0.00002 0.00000 0.00022 0.00022 -0.06308 D15 -0.52804 0.00011 0.00000 -0.00391 -0.00390 -0.53194 D16 2.77305 0.00006 0.00000 -0.00166 -0.00166 2.77138 D17 1.16990 0.00027 0.00000 -0.00101 -0.00101 1.16889 D18 -1.81221 0.00022 0.00000 0.00124 0.00123 -1.81097 D19 0.50855 -0.00007 0.00000 0.00313 0.00313 0.51168 D20 -2.61933 -0.00001 0.00000 0.00169 0.00169 -2.61764 D21 -2.92689 -0.00003 0.00000 0.00119 0.00119 -2.92570 D22 0.22842 0.00003 0.00000 -0.00025 -0.00025 0.22817 D23 -1.21430 -0.00051 0.00000 0.00181 0.00181 -1.21249 D24 1.94101 -0.00046 0.00000 0.00037 0.00037 1.94138 D25 -1.11348 -0.00030 0.00000 -0.00921 -0.00921 -1.12268 D26 3.04015 -0.00021 0.00000 -0.00884 -0.00884 3.03130 D27 0.98498 -0.00033 0.00000 -0.00974 -0.00974 0.97524 D28 -0.01346 -0.00012 0.00000 0.00117 0.00117 -0.01229 D29 -3.13766 -0.00004 0.00000 0.00011 0.00011 -3.13756 D30 3.11389 -0.00018 0.00000 0.00266 0.00266 3.11655 D31 -0.01031 -0.00010 0.00000 0.00160 0.00160 -0.00871 D32 3.12128 -0.00004 0.00000 0.00088 0.00088 3.12216 D33 -0.02270 -0.00004 0.00000 0.00113 0.00113 -0.02157 D34 -0.00533 0.00002 0.00000 -0.00068 -0.00068 -0.00601 D35 3.13388 0.00003 0.00000 -0.00043 -0.00043 3.13345 D36 -3.13125 0.00005 0.00000 -0.00065 -0.00065 -3.13190 D37 0.02085 0.00005 0.00000 -0.00084 -0.00084 0.02000 D38 -0.00807 -0.00004 0.00000 0.00046 0.00046 -0.00761 D39 -3.13916 -0.00004 0.00000 0.00027 0.00027 -3.13889 D40 -1.84808 -0.00031 0.00000 0.00289 0.00289 -1.84518 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021710 0.001800 NO RMS Displacement 0.004152 0.001200 NO Predicted change in Energy= 5.847472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564078 1.069985 -0.004796 2 6 0 -5.426522 2.445572 -0.119910 3 6 0 -6.674078 1.049150 -2.134804 4 6 0 -6.214082 0.344953 -1.024566 5 1 0 -5.071208 0.530306 0.804426 6 1 0 -6.216496 -0.739394 -1.011392 7 1 0 -6.992708 0.526725 -3.038923 8 1 0 -4.845606 3.006017 0.613223 9 6 0 -7.106054 2.464188 -1.978746 10 6 0 -6.422857 3.217916 -0.894181 11 6 0 -8.056688 2.980628 -2.769391 12 6 0 -6.688672 4.501077 -0.607605 13 1 0 -8.416001 3.997087 -2.682881 14 1 0 -8.541683 2.425745 -3.559729 15 1 0 -7.413660 5.096302 -1.142058 16 1 0 -6.190262 5.048521 0.178755 17 16 0 -4.065119 2.408287 -2.005420 18 8 0 -3.716863 3.779414 -2.187253 19 8 0 -4.938837 1.527167 -2.796315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387233 0.000000 3 C 2.401972 2.750671 0.000000 4 C 1.410003 2.418937 1.392881 0.000000 5 H 1.090419 2.156129 3.387840 2.164654 0.000000 6 H 2.170883 3.400413 2.161093 1.084429 2.494196 7 H 3.397359 3.828257 1.091735 2.167241 4.296918 8 H 2.155544 1.090434 3.837224 3.411209 2.493311 9 C 2.866701 2.505283 1.487713 2.489424 3.953042 10 C 2.478329 1.479423 2.511136 2.883488 3.454774 11 C 4.184094 3.771445 2.458641 3.658742 5.262065 12 C 3.660668 2.460888 3.774699 4.203863 4.514094 13 H 4.886055 4.232375 3.467710 4.575646 5.947059 14 H 4.831332 4.640794 2.722751 4.021750 5.889205 15 H 4.574445 3.466968 4.232253 4.901847 5.488552 16 H 4.031693 2.729074 4.645601 4.855111 4.696596 17 S 2.835565 2.325931 2.944599 3.136474 3.526225 18 O 3.939078 2.995993 4.025198 4.402666 4.619643 19 O 2.896985 2.871315 1.917592 2.482534 3.738528 6 7 8 9 10 6 H 0.000000 7 H 2.513254 0.000000 8 H 4.306601 4.908677 0.000000 9 C 3.462661 2.211467 3.481596 0.000000 10 C 3.964419 3.488145 2.192006 1.486992 0.000000 11 C 4.507264 2.688185 4.664093 1.339975 2.498423 12 C 5.277170 4.668964 2.668805 2.490613 1.341375 13 H 5.483242 3.767750 4.959258 2.135777 2.789117 14 H 4.681732 2.505362 5.604572 2.135887 3.496012 15 H 5.958659 4.965514 3.747693 2.778973 2.138099 16 H 5.909069 5.607497 2.483684 3.488878 2.134575 17 S 3.940103 3.630315 2.797094 3.041567 2.729337 18 O 5.296267 4.694305 3.116869 3.641417 3.051184 19 O 3.155260 2.297419 3.717612 2.498652 2.946025 11 12 13 14 15 11 C 0.000000 12 C 2.975995 0.000000 13 H 1.081563 2.746714 0.000000 14 H 1.080625 4.056561 1.803822 0.000000 15 H 2.745500 1.079602 2.141751 3.774843 0.000000 16 H 4.056020 1.080033 3.774704 5.136575 1.800982 17 S 4.104126 3.635477 4.681176 4.738756 4.379903 18 O 4.450957 3.442054 4.730214 5.195671 4.061150 19 O 3.440097 4.086137 4.266619 3.790876 4.647584 16 17 18 19 16 H 0.000000 17 S 4.032083 0.000000 18 O 3.650525 1.426301 0.000000 19 O 4.776719 1.471486 2.633779 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215485 -1.284504 1.584999 2 6 0 0.269375 0.095785 1.457283 3 6 0 -0.903551 -1.390969 -0.537710 4 6 0 -0.395614 -2.056338 0.575574 5 1 0 0.744599 -1.786362 2.395672 6 1 0 -0.332718 -3.138709 0.598018 7 1 0 -1.195400 -1.939625 -1.435310 8 1 0 0.819755 0.696633 2.181927 9 6 0 -1.418957 -0.003120 -0.391013 10 6 0 -0.776078 0.799929 0.682748 11 6 0 -2.403492 0.448195 -1.180025 12 6 0 -1.116939 2.067294 0.960033 13 1 0 -2.822794 1.441950 -1.099929 14 1 0 -2.858792 -0.141846 -1.962524 15 1 0 -1.879498 2.613089 0.425103 16 1 0 -0.647824 2.650680 1.738533 17 16 0 1.619629 0.123614 -0.436390 18 8 0 1.883716 1.511521 -0.632112 19 8 0 0.795938 -0.815429 -1.214209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950743 1.1017960 0.9366333 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5536893076 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001754 0.000019 -0.000309 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953568827691E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0003 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 0.000002880 -0.000049564 -0.000006368 2 6 0.000000962 0.000086956 -0.000034300 3 6 0.000000041 -0.000009181 -0.000041262 4 6 -0.000006149 0.000008884 0.000046694 5 1 0.000005796 -0.000002360 -0.000003785 6 1 0.000009083 -0.000003456 -0.000004215 7 1 0.000006963 0.000004335 0.000004395 8 1 0.000001788 -0.000001878 0.000001524 9 6 0.000013742 -0.000015758 0.000018183 10 6 -0.000023461 0.000007221 0.000003056 11 6 0.000001850 0.000002295 -0.000002193 12 6 0.000004047 0.000003928 -0.000005055 13 1 -0.000000075 0.000001106 -0.000000150 14 1 -0.000000385 -0.000000333 -0.000000611 15 1 0.000000999 0.000000661 -0.000000326 16 1 -0.000001282 -0.000000070 0.000000170 17 16 0.000106001 -0.000038632 0.000017626 18 8 -0.000045399 -0.000005373 0.000041615 19 8 -0.000077401 0.000011220 -0.000034999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106001 RMS 0.000026901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117193 RMS 0.000029016 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06701 0.00171 0.01002 0.01087 0.01341 Eigenvalues --- 0.01685 0.01816 0.01928 0.01986 0.02133 Eigenvalues --- 0.02397 0.02890 0.03949 0.04281 0.04453 Eigenvalues --- 0.04578 0.06682 0.07845 0.08126 0.08538 Eigenvalues --- 0.08596 0.10191 0.10444 0.10683 0.10803 Eigenvalues --- 0.10912 0.13740 0.14607 0.14871 0.15710 Eigenvalues --- 0.17944 0.19537 0.26024 0.26389 0.26847 Eigenvalues --- 0.26903 0.27277 0.27933 0.28003 0.28064 Eigenvalues --- 0.31022 0.36931 0.37413 0.39265 0.45772 Eigenvalues --- 0.50313 0.57413 0.61082 0.72676 0.75624 Eigenvalues --- 0.77261 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.76037 -0.20356 0.19454 -0.18807 0.18131 D4 D10 D19 D16 R2 1 0.16675 -0.16454 0.16440 -0.14664 -0.14136 RFO step: Lambda0=5.549424688D-08 Lambda=-7.60008935D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114522 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00008 0.00000 -0.00003 -0.00003 2.62146 R2 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R3 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R4 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R5 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R6 2.63216 0.00002 0.00000 -0.00009 -0.00009 2.63208 R7 2.06308 -0.00001 0.00000 -0.00005 -0.00005 2.06303 R8 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R9 3.62372 -0.00003 0.00000 0.00060 0.00060 3.62432 R10 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R12 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R13 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 R19 2.78071 0.00004 0.00000 -0.00003 -0.00003 2.78068 A1 2.08930 0.00001 0.00000 0.00002 0.00002 2.08932 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A4 2.10213 0.00000 0.00000 0.00003 0.00003 2.10216 A5 2.08785 0.00000 0.00000 0.00013 0.00013 2.08798 A6 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A7 2.11129 0.00004 0.00000 0.00015 0.00015 2.11144 A8 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08642 A9 1.67313 -0.00005 0.00000 0.00026 0.00026 1.67339 A10 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A11 1.66866 0.00002 0.00000 -0.00041 -0.00041 1.66825 A12 1.63267 0.00003 0.00000 -0.00020 -0.00020 1.63247 A13 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A14 2.10181 0.00001 0.00000 -0.00007 -0.00007 2.10174 A15 2.11120 0.00001 0.00000 0.00000 0.00000 2.11119 A16 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A17 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A18 2.16634 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A19 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A20 2.11887 0.00001 0.00000 0.00001 0.00001 2.11888 A21 2.15275 0.00001 0.00000 0.00003 0.00003 2.15278 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28113 0.00002 0.00000 0.00000 0.00000 2.28114 A29 2.09573 -0.00009 0.00000 0.00027 0.00027 2.09600 D1 -3.04098 0.00000 0.00000 0.00015 0.00015 -3.04083 D2 0.49187 0.00000 0.00000 -0.00034 -0.00034 0.49153 D3 -0.02865 0.00000 0.00000 -0.00005 -0.00005 -0.02870 D4 -2.77899 0.00000 0.00000 -0.00054 -0.00054 -2.77953 D5 0.02241 0.00002 0.00000 0.00001 0.00001 0.02242 D6 3.00318 0.00001 0.00000 -0.00042 -0.00042 3.00275 D7 -2.99137 0.00001 0.00000 0.00020 0.00020 -2.99117 D8 -0.01060 0.00000 0.00000 -0.00023 -0.00023 -0.01084 D9 -0.47694 -0.00001 0.00000 0.00075 0.00075 -0.47619 D10 2.64867 0.00001 0.00000 0.00093 0.00093 2.64960 D11 3.03999 -0.00001 0.00000 0.00027 0.00027 3.04026 D12 -0.11758 0.00001 0.00000 0.00046 0.00046 -0.11713 D13 2.91678 0.00000 0.00000 -0.00042 -0.00042 2.91636 D14 -0.06308 0.00001 0.00000 0.00002 0.00002 -0.06306 D15 -0.53194 0.00000 0.00000 -0.00004 -0.00004 -0.53198 D16 2.77138 0.00001 0.00000 0.00041 0.00041 2.77179 D17 1.16889 0.00000 0.00000 -0.00013 -0.00013 1.16876 D18 -1.81097 0.00001 0.00000 0.00031 0.00031 -1.81066 D19 0.51168 0.00000 0.00000 0.00047 0.00047 0.51214 D20 -2.61764 -0.00001 0.00000 0.00043 0.00043 -2.61720 D21 -2.92570 0.00002 0.00000 0.00086 0.00086 -2.92484 D22 0.22817 0.00001 0.00000 0.00082 0.00082 0.22900 D23 -1.21249 0.00005 0.00000 0.00029 0.00029 -1.21220 D24 1.94138 0.00004 0.00000 0.00026 0.00026 1.94164 D25 -1.12268 0.00010 0.00000 0.00244 0.00244 -1.12024 D26 3.03130 0.00007 0.00000 0.00232 0.00232 3.03362 D27 0.97524 0.00009 0.00000 0.00236 0.00236 0.97760 D28 -0.01229 0.00002 0.00000 -0.00078 -0.00078 -0.01307 D29 -3.13756 0.00000 0.00000 -0.00097 -0.00097 -3.13852 D30 3.11655 0.00003 0.00000 -0.00075 -0.00075 3.11580 D31 -0.00871 0.00001 0.00000 -0.00093 -0.00093 -0.00965 D32 3.12216 0.00000 0.00000 -0.00005 -0.00005 3.12211 D33 -0.02157 0.00000 0.00000 -0.00002 -0.00002 -0.02158 D34 -0.00601 0.00000 0.00000 -0.00009 -0.00009 -0.00610 D35 3.13345 0.00000 0.00000 -0.00006 -0.00006 3.13339 D36 -3.13190 -0.00001 0.00000 -0.00014 -0.00014 -3.13204 D37 0.02000 -0.00001 0.00000 -0.00010 -0.00010 0.01991 D38 -0.00761 0.00001 0.00000 0.00006 0.00006 -0.00756 D39 -3.13889 0.00001 0.00000 0.00010 0.00010 -3.13879 D40 -1.84518 0.00012 0.00000 0.00117 0.00117 -1.84402 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-3.522574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564064 1.070110 -0.005048 2 6 0 -5.426788 2.445720 -0.120021 3 6 0 -6.674211 1.049191 -2.134991 4 6 0 -6.214017 0.345015 -1.024880 5 1 0 -5.070890 0.530390 0.803967 6 1 0 -6.215835 -0.739343 -1.011960 7 1 0 -6.992457 0.526951 -3.039323 8 1 0 -4.845820 3.006213 0.613044 9 6 0 -7.106468 2.464090 -1.978650 10 6 0 -6.422984 3.218045 -0.894453 11 6 0 -8.057631 2.980273 -2.768840 12 6 0 -6.688276 4.501443 -0.608447 13 1 0 -8.417227 3.996611 -2.682110 14 1 0 -8.542830 2.425276 -3.558969 15 1 0 -7.413065 5.096708 -1.143123 16 1 0 -6.189563 5.049056 0.177607 17 16 0 -4.064051 2.407032 -2.005001 18 8 0 -3.716255 3.778725 -2.183432 19 8 0 -4.939042 1.528138 -2.796936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387215 0.000000 3 C 2.401983 2.750720 0.000000 4 C 1.410056 2.418979 1.392835 0.000000 5 H 1.090423 2.156132 3.387812 2.164668 0.000000 6 H 2.170898 3.400408 2.161055 1.084437 2.494136 7 H 3.397375 3.828227 1.091711 2.167268 4.296896 8 H 2.155553 1.090441 3.837270 3.411265 2.493353 9 C 2.866583 2.505228 1.487692 2.489302 3.952940 10 C 2.478389 1.479404 2.511171 2.883571 3.454892 11 C 4.183915 3.771382 2.458596 3.658537 5.261891 12 C 3.660873 2.460876 3.774729 4.204073 4.514434 13 H 4.885857 4.232290 3.467669 4.575444 5.946880 14 H 4.831136 4.640743 2.722693 4.021500 5.888987 15 H 4.574660 3.466954 4.232269 4.902069 5.488916 16 H 4.031950 2.729060 4.645634 4.855365 4.697030 17 S 2.834998 2.326306 2.945091 3.136065 3.525027 18 O 3.936541 2.993408 4.025197 4.401298 4.616413 19 O 2.897427 2.871537 1.917909 2.483047 3.738902 6 7 8 9 10 6 H 0.000000 7 H 2.513333 0.000000 8 H 4.306596 4.908623 0.000000 9 C 3.462615 2.211455 3.481567 0.000000 10 C 3.964548 3.488088 2.192000 1.486971 0.000000 11 C 4.507148 2.688224 4.664069 1.339983 2.498386 12 C 5.277486 4.668862 2.668782 2.490612 1.341376 13 H 5.483136 3.767773 4.959221 2.135781 2.789065 14 H 4.681556 2.505459 5.604557 2.135895 3.495980 15 H 5.959031 4.965397 3.747671 2.778990 2.138100 16 H 5.909427 5.607381 2.483638 3.488870 2.134572 17 S 3.939033 3.630439 2.797202 3.043066 2.730498 18 O 5.294638 4.694687 3.113353 3.641943 3.049953 19 O 3.155599 2.297312 3.717709 2.498667 2.945728 11 12 13 14 15 11 C 0.000000 12 C 2.975969 0.000000 13 H 1.081561 2.746671 0.000000 14 H 1.080622 4.056528 1.803816 0.000000 15 H 2.745490 1.079601 2.141736 3.774815 0.000000 16 H 4.055995 1.080035 3.774667 5.136544 1.800988 17 S 4.106182 3.636409 4.683521 4.740739 4.380991 18 O 4.452839 3.440321 4.732366 5.198053 4.060262 19 O 3.440216 4.085321 4.266651 3.791153 4.646567 16 17 18 19 16 H 0.000000 17 S 4.032601 0.000000 18 O 3.647671 1.426304 0.000000 19 O 4.775833 1.471470 2.633769 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217485 -1.282044 1.585967 2 6 0 0.270191 0.098116 1.456556 3 6 0 -0.903513 -1.391994 -0.535541 4 6 0 -0.394012 -2.055596 0.578025 5 1 0 0.747909 -1.782572 2.396612 6 1 0 -0.329883 -3.137879 0.601558 7 1 0 -1.195474 -1.941775 -1.432387 8 1 0 0.820919 0.700269 2.179862 9 6 0 -1.419854 -0.004403 -0.389901 10 6 0 -0.776211 0.800646 0.681876 11 6 0 -2.405856 0.445042 -1.178162 12 6 0 -1.117048 2.068437 0.957243 13 1 0 -2.825928 1.438524 -1.098758 14 1 0 -2.861707 -0.146398 -1.959278 15 1 0 -1.880200 2.613152 0.422058 16 1 0 -0.647287 2.653284 1.734259 17 16 0 1.620169 0.122946 -0.437815 18 8 0 1.882817 1.511320 -0.632171 19 8 0 0.794914 -0.815442 -1.214737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955701 1.1016048 0.9363913 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556999736 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000574 -0.000327 -0.000218 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953543768770E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0003 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 -0.000005203 -0.000018884 -0.000005049 2 6 -0.000000534 -0.000001723 0.000012082 3 6 -0.000025817 0.000006487 0.000002197 4 6 0.000020733 0.000000602 0.000009751 5 1 -0.000000729 -0.000000815 0.000000616 6 1 -0.000001215 -0.000000157 0.000002789 7 1 -0.000003697 -0.000005351 0.000002894 8 1 -0.000001356 0.000001303 0.000001260 9 6 0.000004030 0.000003451 -0.000006947 10 6 0.000003930 -0.000006439 -0.000002723 11 6 0.000000923 0.000000586 -0.000000516 12 6 0.000001612 0.000000561 -0.000000895 13 1 0.000000155 -0.000000003 -0.000000259 14 1 0.000000243 0.000000187 -0.000000129 15 1 -0.000000028 0.000000104 -0.000000106 16 1 0.000000716 0.000000148 -0.000000262 17 16 -0.000027628 0.000023437 0.000032476 18 8 0.000021717 0.000006830 -0.000017424 19 8 0.000012147 -0.000010323 -0.000029757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032476 RMS 0.000010546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050903 RMS 0.000009816 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06389 -0.00148 0.00895 0.01077 0.01306 Eigenvalues --- 0.01678 0.01808 0.01925 0.01986 0.02134 Eigenvalues --- 0.02452 0.02888 0.04069 0.04414 0.04567 Eigenvalues --- 0.05021 0.06686 0.07847 0.08341 0.08540 Eigenvalues --- 0.08596 0.10202 0.10444 0.10683 0.10804 Eigenvalues --- 0.10913 0.13744 0.14625 0.14873 0.15719 Eigenvalues --- 0.17945 0.19978 0.26027 0.26393 0.26847 Eigenvalues --- 0.26903 0.27278 0.27933 0.28010 0.28067 Eigenvalues --- 0.31246 0.36953 0.37412 0.39283 0.45778 Eigenvalues --- 0.50308 0.57427 0.61181 0.72649 0.75623 Eigenvalues --- 0.77258 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.76692 -0.20159 0.19240 -0.18706 0.17707 D10 D19 D4 D16 R2 1 -0.16414 0.16319 0.16286 -0.14303 -0.13900 RFO step: Lambda0=3.167474394D-09 Lambda=-1.48284215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15244670 RMS(Int)= 0.00905196 Iteration 2 RMS(Cart)= 0.01649687 RMS(Int)= 0.00116949 Iteration 3 RMS(Cart)= 0.00014809 RMS(Int)= 0.00116675 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62146 0.00000 0.00000 0.00228 0.00308 2.62454 R2 2.66462 -0.00002 0.00000 -0.00637 -0.00512 2.65950 R3 2.06060 0.00000 0.00000 0.00033 0.00033 2.06094 R4 2.06063 0.00000 0.00000 0.00039 0.00039 2.06102 R5 2.79567 0.00001 0.00000 0.00239 0.00205 2.79772 R6 2.63208 0.00002 0.00000 0.00443 0.00482 2.63690 R7 2.06303 0.00000 0.00000 -0.00013 -0.00013 2.06291 R8 2.81133 -0.00001 0.00000 0.00093 0.00021 2.81154 R9 3.62432 0.00002 0.00000 -0.03535 -0.03535 3.58897 R10 2.04929 0.00000 0.00000 -0.00012 -0.00012 2.04916 R11 2.80997 0.00001 0.00000 0.00182 0.00057 2.81054 R12 2.53220 0.00000 0.00000 -0.00176 -0.00176 2.53044 R13 2.53483 0.00000 0.00000 0.00078 0.00078 2.53562 R14 2.04385 0.00000 0.00000 -0.00062 -0.00062 2.04324 R15 2.04208 0.00000 0.00000 -0.00027 -0.00027 2.04181 R16 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R17 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R18 2.69532 0.00001 0.00000 -0.00072 -0.00072 2.69460 R19 2.78068 0.00002 0.00000 0.00493 0.00493 2.78561 A1 2.08932 -0.00001 0.00000 0.00040 -0.00057 2.08875 A2 2.10314 0.00000 0.00000 -0.00235 -0.00188 2.10127 A3 2.08352 0.00000 0.00000 0.00178 0.00231 2.08583 A4 2.10216 0.00000 0.00000 -0.00360 -0.00244 2.09973 A5 2.08798 0.00000 0.00000 0.01431 0.01160 2.09958 A6 2.02900 0.00000 0.00000 -0.00350 -0.00219 2.02681 A7 2.11144 -0.00001 0.00000 -0.00304 -0.00187 2.10957 A8 2.08642 0.00000 0.00000 -0.02162 -0.02442 2.06200 A9 1.67339 0.00002 0.00000 0.04549 0.04581 1.71920 A10 2.04577 0.00001 0.00000 0.01518 0.01626 2.06203 A11 1.66825 0.00000 0.00000 -0.02327 -0.02343 1.64481 A12 1.63247 -0.00002 0.00000 0.00866 0.00914 1.64161 A13 2.05869 0.00001 0.00000 0.00022 -0.00115 2.05754 A14 2.10174 -0.00001 0.00000 0.00006 0.00079 2.10253 A15 2.11119 0.00000 0.00000 -0.00006 0.00061 2.11180 A16 2.01009 -0.00001 0.00000 -0.00640 -0.01206 1.99803 A17 2.10673 0.00001 0.00000 0.00179 0.00430 2.11103 A18 2.16630 0.00001 0.00000 0.00419 0.00670 2.17300 A19 2.01141 0.00001 0.00000 0.00283 -0.00242 2.00900 A20 2.11888 -0.00001 0.00000 0.00168 0.00417 2.12305 A21 2.15278 0.00000 0.00000 -0.00417 -0.00167 2.15111 A22 2.15400 0.00000 0.00000 0.00063 0.00062 2.15463 A23 2.15562 0.00000 0.00000 -0.00017 -0.00017 2.15545 A24 1.97357 0.00000 0.00000 -0.00046 -0.00046 1.97311 A25 2.15883 0.00000 0.00000 0.00001 0.00001 2.15884 A26 2.15193 0.00000 0.00000 0.00037 0.00037 2.15230 A27 1.97239 0.00000 0.00000 -0.00041 -0.00041 1.97198 A28 2.28114 -0.00001 0.00000 0.00739 0.00739 2.28852 A29 2.09600 0.00000 0.00000 0.00331 0.00331 2.09931 D1 -3.04083 0.00000 0.00000 0.00298 0.00254 -3.03829 D2 0.49153 0.00000 0.00000 -0.01735 -0.01804 0.47350 D3 -0.02870 0.00000 0.00000 0.00160 0.00150 -0.02720 D4 -2.77953 0.00000 0.00000 -0.01873 -0.01907 -2.79860 D5 0.02242 -0.00001 0.00000 -0.03574 -0.03574 -0.01332 D6 3.00275 0.00000 0.00000 -0.03421 -0.03393 2.96882 D7 -2.99117 -0.00001 0.00000 -0.03407 -0.03441 -3.02557 D8 -0.01084 0.00000 0.00000 -0.03254 -0.03260 -0.04343 D9 -0.47619 0.00001 0.00000 0.14503 0.14514 -0.33105 D10 2.64960 0.00000 0.00000 0.16870 0.16896 2.81856 D11 3.04026 0.00000 0.00000 0.12577 0.12562 -3.11730 D12 -0.11713 0.00000 0.00000 0.14944 0.14943 0.03231 D13 2.91636 0.00000 0.00000 -0.00154 -0.00130 2.91506 D14 -0.06306 0.00000 0.00000 -0.00309 -0.00313 -0.06619 D15 -0.53198 0.00001 0.00000 -0.03472 -0.03378 -0.56575 D16 2.77179 0.00000 0.00000 -0.03627 -0.03561 2.73618 D17 1.16876 -0.00001 0.00000 -0.00188 -0.00190 1.16686 D18 -1.81066 -0.00001 0.00000 -0.00343 -0.00374 -1.81439 D19 0.51214 0.00000 0.00000 0.16072 0.16019 0.67233 D20 -2.61720 0.00000 0.00000 0.19712 0.19671 -2.42049 D21 -2.92484 0.00000 0.00000 0.12591 0.12571 -2.79913 D22 0.22900 0.00000 0.00000 0.16231 0.16224 0.39123 D23 -1.21220 -0.00001 0.00000 0.10618 0.10619 -1.10600 D24 1.94164 -0.00001 0.00000 0.14259 0.14272 2.08436 D25 -1.12024 -0.00003 0.00000 0.12656 0.12743 -0.99281 D26 3.03362 -0.00002 0.00000 0.12574 0.12582 -3.12374 D27 0.97760 -0.00002 0.00000 0.11196 0.11101 1.08862 D28 -0.01307 -0.00001 0.00000 -0.20649 -0.20616 -0.21924 D29 -3.13852 0.00000 0.00000 -0.23073 -0.23047 2.91419 D30 3.11580 -0.00001 0.00000 -0.24432 -0.24420 2.87160 D31 -0.00965 0.00000 0.00000 -0.26856 -0.26850 -0.27815 D32 3.12211 0.00000 0.00000 -0.03732 -0.03762 3.08449 D33 -0.02158 0.00000 0.00000 -0.03472 -0.03502 -0.05660 D34 -0.00610 0.00000 0.00000 0.00256 0.00286 -0.00324 D35 3.13339 0.00000 0.00000 0.00516 0.00546 3.13885 D36 -3.13204 0.00000 0.00000 -0.02408 -0.02413 3.12702 D37 0.01991 0.00000 0.00000 -0.02054 -0.02058 -0.00067 D38 -0.00756 0.00000 0.00000 0.00162 0.00166 -0.00590 D39 -3.13879 0.00000 0.00000 0.00516 0.00521 -3.13359 D40 -1.84402 -0.00005 0.00000 -0.21824 -0.21824 -2.06225 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.456499 0.001800 NO RMS Displacement 0.162833 0.001200 NO Predicted change in Energy=-4.211162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.629990 1.046630 -0.012852 2 6 0 -5.495545 2.427023 -0.085894 3 6 0 -6.614582 1.078505 -2.202465 4 6 0 -6.193921 0.343317 -1.093570 5 1 0 -5.193444 0.492982 0.819199 6 1 0 -6.160563 -0.740172 -1.121836 7 1 0 -6.860817 0.582070 -3.142999 8 1 0 -4.973747 2.971609 0.701926 9 6 0 -7.138639 2.452398 -1.975868 10 6 0 -6.414861 3.223346 -0.930034 11 6 0 -8.213561 2.897538 -2.638778 12 6 0 -6.563624 4.545384 -0.755426 13 1 0 -8.658796 3.868108 -2.468988 14 1 0 -8.725696 2.324112 -3.397945 15 1 0 -7.214128 5.159893 -1.359611 16 1 0 -6.033062 5.107707 -0.000781 17 16 0 -4.037803 2.446517 -1.899153 18 8 0 -3.523035 3.772831 -1.994847 19 8 0 -4.915660 1.679845 -2.801646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388847 0.000000 3 C 2.401009 2.747839 0.000000 4 C 1.407344 2.417637 1.395387 0.000000 5 H 1.090600 2.156611 3.390122 2.163802 0.000000 6 H 2.168874 3.398021 2.163672 1.084371 2.494716 7 H 3.395375 3.822789 1.091643 2.168390 4.299661 8 H 2.155715 1.090645 3.835579 3.408893 2.491106 9 C 2.847040 2.504477 1.487805 2.473694 3.928804 10 C 2.489044 1.480489 2.501862 2.893117 3.465049 11 C 4.122643 3.758486 2.460891 3.604256 5.182722 12 C 3.696535 2.465060 3.757096 4.231830 4.558377 13 H 4.813212 4.214502 3.468678 4.515699 5.849130 14 H 4.761745 4.627543 2.727181 3.955196 5.797771 15 H 4.608925 3.470514 4.210414 4.930619 5.532670 16 H 4.081049 2.735368 4.628180 4.890754 4.761619 17 S 2.837759 2.326650 2.933129 3.117894 3.541362 18 O 3.974889 3.057139 4.106113 4.439313 4.633199 19 O 2.947643 2.875735 1.899201 2.517495 3.820514 6 7 8 9 10 6 H 0.000000 7 H 2.514713 0.000000 8 H 4.302552 4.904527 0.000000 9 C 3.446521 2.222050 3.482373 0.000000 10 C 3.976296 3.474541 2.191683 1.487274 0.000000 11 C 4.443967 2.728653 4.654266 1.339051 2.502255 12 C 5.313550 4.636452 2.669898 2.490123 1.341791 13 H 5.412230 3.805925 4.943480 2.135013 2.796308 14 H 4.598958 2.564660 5.595116 2.134833 3.498452 15 H 5.998108 4.925623 3.749377 2.777769 2.138592 16 H 5.955729 5.571365 2.485731 3.489117 2.135438 17 S 3.907085 3.604542 2.813775 3.101790 2.681989 18 O 5.299613 4.758151 3.165298 3.849220 3.130243 19 O 3.198129 2.259485 3.734574 2.494069 2.851830 11 12 13 14 15 11 C 0.000000 12 C 2.997450 0.000000 13 H 1.081235 2.790115 0.000000 14 H 1.080478 4.073268 1.803153 0.000000 15 H 2.784490 1.079730 2.233045 3.805430 0.000000 16 H 4.074120 1.080367 3.810923 5.151641 1.801128 17 S 4.264672 3.477518 4.868183 4.923180 4.212191 18 O 4.814751 3.373157 5.158481 5.579889 3.993949 19 O 3.519297 3.887687 4.348588 3.909863 4.412839 16 17 18 19 16 H 0.000000 17 S 3.829727 0.000000 18 O 3.472525 1.425922 0.000000 19 O 4.565486 1.474080 2.640250 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020311 -1.328014 1.559525 2 6 0 0.264565 0.027443 1.457164 3 6 0 -1.114717 -1.206334 -0.574090 4 6 0 -0.718845 -1.973489 0.522205 5 1 0 0.396452 -1.919344 2.375640 6 1 0 -0.809399 -3.053998 0.509604 7 1 0 -1.466999 -1.680913 -1.491890 8 1 0 0.887202 0.517106 2.206871 9 6 0 -1.467280 0.220291 -0.341704 10 6 0 -0.604475 0.914493 0.651088 11 6 0 -2.520234 0.777873 -0.952807 12 6 0 -0.593434 2.246532 0.812182 13 1 0 -2.843188 1.794298 -0.774901 14 1 0 -3.134949 0.258745 -1.673962 15 1 0 -1.202992 2.924839 0.234121 16 1 0 0.038061 2.752496 1.528008 17 16 0 1.612608 -0.136391 -0.432079 18 8 0 2.267451 1.121990 -0.576677 19 8 0 0.605357 -0.807457 -1.273523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3545524 1.0745565 0.9052668 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1318553546 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996105 -0.003944 -0.011912 0.087274 Ang= -10.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.105561475530E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -V/T= 1.0003 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 0.000606491 0.001940609 0.000700718 2 6 -0.000289843 0.000567656 -0.000792713 3 6 -0.000012177 -0.000588491 -0.000628698 4 6 0.001016550 -0.000695439 -0.001680309 5 1 -0.000014055 0.000097598 -0.000053389 6 1 -0.000224068 0.000082893 -0.000042684 7 1 -0.000898042 0.000717919 -0.000095805 8 1 0.000088158 -0.000209773 -0.000292184 9 6 -0.000527581 0.000677580 0.000294394 10 6 -0.000196231 0.000368004 0.001213950 11 6 0.000821050 0.000477328 -0.000236070 12 6 -0.000615111 -0.000471681 0.000056468 13 1 0.000139370 0.000030789 0.000002077 14 1 -0.000026224 -0.000064752 0.000045890 15 1 -0.000042948 -0.000130046 0.000061798 16 1 -0.000092829 -0.000008976 0.000026009 17 16 0.002295299 0.000690083 -0.002823146 18 8 -0.002210121 -0.001193645 0.001505446 19 8 0.000182313 -0.002287655 0.002738251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002823146 RMS 0.000949878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004245249 RMS 0.000892405 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06386 0.00208 0.01000 0.01098 0.01320 Eigenvalues --- 0.01678 0.01808 0.01925 0.01988 0.02131 Eigenvalues --- 0.02452 0.02888 0.04072 0.04414 0.04568 Eigenvalues --- 0.05044 0.06687 0.07834 0.08367 0.08541 Eigenvalues --- 0.08595 0.10204 0.10453 0.10683 0.10805 Eigenvalues --- 0.10919 0.13713 0.14608 0.14849 0.15675 Eigenvalues --- 0.17923 0.20105 0.26016 0.26397 0.26847 Eigenvalues --- 0.26903 0.27263 0.27933 0.28012 0.28069 Eigenvalues --- 0.31260 0.36952 0.37399 0.39225 0.45771 Eigenvalues --- 0.50307 0.57383 0.61214 0.72648 0.75612 Eigenvalues --- 0.77270 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.76750 -0.19740 0.19391 -0.18563 0.17722 D19 D4 D10 D16 R2 1 0.16719 0.16417 -0.15941 -0.14163 -0.13948 RFO step: Lambda0=8.679536450D-06 Lambda=-1.56572833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09571501 RMS(Int)= 0.00250664 Iteration 2 RMS(Cart)= 0.00368398 RMS(Int)= 0.00042009 Iteration 3 RMS(Cart)= 0.00000680 RMS(Int)= 0.00042007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62454 -0.00023 0.00000 -0.00355 -0.00320 2.62134 R2 2.65950 0.00190 0.00000 0.00462 0.00506 2.66456 R3 2.06094 -0.00010 0.00000 -0.00021 -0.00021 2.06072 R4 2.06102 -0.00027 0.00000 -0.00049 -0.00049 2.06053 R5 2.79772 -0.00108 0.00000 -0.00265 -0.00272 2.79500 R6 2.63690 -0.00082 0.00000 -0.00396 -0.00387 2.63303 R7 2.06291 -0.00004 0.00000 -0.00013 -0.00013 2.06277 R8 2.81154 0.00141 0.00000 0.00130 0.00099 2.81253 R9 3.58897 -0.00109 0.00000 0.02521 0.02521 3.61418 R10 2.04916 -0.00009 0.00000 -0.00032 -0.00032 2.04885 R11 2.81054 -0.00038 0.00000 -0.00003 -0.00048 2.81007 R12 2.53044 -0.00051 0.00000 0.00096 0.00096 2.53140 R13 2.53562 -0.00050 0.00000 -0.00059 -0.00059 2.53503 R14 2.04324 -0.00003 0.00000 0.00044 0.00044 2.04368 R15 2.04181 0.00001 0.00000 0.00016 0.00016 2.04197 R16 2.04039 -0.00008 0.00000 -0.00021 -0.00021 2.04019 R17 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R18 2.69460 -0.00201 0.00000 -0.00072 -0.00072 2.69388 R19 2.78561 -0.00102 0.00000 -0.00441 -0.00441 2.78119 A1 2.08875 0.00088 0.00000 0.00312 0.00279 2.09154 A2 2.10127 -0.00043 0.00000 0.00042 0.00058 2.10185 A3 2.08583 -0.00039 0.00000 -0.00317 -0.00299 2.08284 A4 2.09973 -0.00014 0.00000 0.00023 0.00062 2.10035 A5 2.09958 -0.00007 0.00000 -0.00357 -0.00439 2.09519 A6 2.02681 0.00017 0.00000 0.00101 0.00142 2.02822 A7 2.10957 0.00126 0.00000 0.00424 0.00474 2.11431 A8 2.06200 -0.00028 0.00000 0.01722 0.01613 2.07813 A9 1.71920 -0.00281 0.00000 -0.04385 -0.04370 1.67550 A10 2.06203 -0.00090 0.00000 -0.01474 -0.01438 2.04765 A11 1.64481 0.00044 0.00000 0.01877 0.01878 1.66359 A12 1.64161 0.00218 0.00000 0.00485 0.00517 1.64678 A13 2.05754 -0.00090 0.00000 0.00086 0.00028 2.05782 A14 2.10253 0.00071 0.00000 -0.00056 -0.00026 2.10227 A15 2.11180 0.00022 0.00000 0.00001 0.00030 2.11210 A16 1.99803 0.00097 0.00000 0.01293 0.01089 2.00892 A17 2.11103 -0.00002 0.00000 -0.00490 -0.00395 2.10708 A18 2.17300 -0.00095 0.00000 -0.00720 -0.00626 2.16674 A19 2.00900 -0.00023 0.00000 0.00415 0.00236 2.01136 A20 2.12305 0.00069 0.00000 -0.00263 -0.00176 2.12129 A21 2.15111 -0.00046 0.00000 -0.00144 -0.00057 2.15054 A22 2.15463 -0.00012 0.00000 -0.00079 -0.00079 2.15384 A23 2.15545 0.00002 0.00000 0.00037 0.00037 2.15582 A24 1.97311 0.00010 0.00000 0.00042 0.00042 1.97353 A25 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15860 A26 2.15230 0.00009 0.00000 -0.00014 -0.00015 2.15215 A27 1.97198 0.00004 0.00000 0.00041 0.00041 1.97239 A28 2.28852 0.00109 0.00000 -0.00112 -0.00112 2.28740 A29 2.09931 -0.00106 0.00000 0.00025 0.00025 2.09956 D1 -3.03829 -0.00029 0.00000 -0.00325 -0.00333 -3.04162 D2 0.47350 -0.00018 0.00000 0.00381 0.00362 0.47712 D3 -0.02720 0.00023 0.00000 -0.00012 -0.00013 -0.02733 D4 -2.79860 0.00034 0.00000 0.00693 0.00681 -2.79179 D5 -0.01332 0.00069 0.00000 0.02104 0.02100 0.00768 D6 2.96882 0.00089 0.00000 0.02321 0.02325 2.99207 D7 -3.02557 0.00018 0.00000 0.01767 0.01758 -3.00800 D8 -0.04343 0.00037 0.00000 0.01985 0.01982 -0.02361 D9 -0.33105 -0.00055 0.00000 -0.07779 -0.07765 -0.40869 D10 2.81856 -0.00027 0.00000 -0.08864 -0.08853 2.73004 D11 -3.11730 -0.00039 0.00000 -0.07091 -0.07088 3.09500 D12 0.03231 -0.00011 0.00000 -0.08176 -0.08176 -0.04945 D13 2.91506 0.00024 0.00000 0.00730 0.00732 2.92239 D14 -0.06619 0.00000 0.00000 0.00517 0.00512 -0.06107 D15 -0.56575 0.00030 0.00000 0.02671 0.02706 -0.53869 D16 2.73618 0.00006 0.00000 0.02458 0.02485 2.76103 D17 1.16686 0.00117 0.00000 0.01161 0.01151 1.17837 D18 -1.81439 0.00093 0.00000 0.00947 0.00931 -1.80509 D19 0.67233 -0.00073 0.00000 -0.09992 -0.10007 0.57227 D20 -2.42049 -0.00074 0.00000 -0.11776 -0.11790 -2.53839 D21 -2.79913 -0.00025 0.00000 -0.07752 -0.07759 -2.87672 D22 0.39123 -0.00026 0.00000 -0.09535 -0.09542 0.29581 D23 -1.10600 0.00132 0.00000 -0.05545 -0.05549 -1.16149 D24 2.08436 0.00131 0.00000 -0.07328 -0.07332 2.01104 D25 -0.99281 0.00091 0.00000 -0.10013 -0.09976 -1.09257 D26 -3.12374 0.00003 0.00000 -0.10072 -0.10061 3.05883 D27 1.08862 0.00062 0.00000 -0.08870 -0.08917 0.99944 D28 -0.21924 0.00112 0.00000 0.12009 0.12014 -0.09910 D29 2.91419 0.00084 0.00000 0.13113 0.13121 3.04541 D30 2.87160 0.00116 0.00000 0.13875 0.13875 3.01036 D31 -0.27815 0.00088 0.00000 0.14979 0.14983 -0.12832 D32 3.08449 0.00011 0.00000 0.02087 0.02073 3.10522 D33 -0.05660 0.00010 0.00000 0.01875 0.01862 -0.03798 D34 -0.00324 0.00005 0.00000 0.00058 0.00072 -0.00252 D35 3.13885 0.00003 0.00000 -0.00153 -0.00139 3.13746 D36 3.12702 -0.00007 0.00000 0.01226 0.01226 3.13927 D37 -0.00067 -0.00023 0.00000 0.00946 0.00947 0.00879 D38 -0.00590 0.00023 0.00000 0.00048 0.00048 -0.00541 D39 -3.13359 0.00008 0.00000 -0.00231 -0.00231 -3.13589 D40 -2.06225 0.00425 0.00000 0.18260 0.18260 -1.87965 Item Value Threshold Converged? Maximum Force 0.004245 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.266640 0.001800 NO RMS Displacement 0.095845 0.001200 NO Predicted change in Energy=-9.473652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.587411 1.060181 -0.010805 2 6 0 -5.456760 2.438089 -0.102935 3 6 0 -6.650437 1.059397 -2.164504 4 6 0 -6.201234 0.342159 -1.057625 5 1 0 -5.115592 0.514134 0.806741 6 1 0 -6.186226 -0.741926 -1.062964 7 1 0 -6.945097 0.551444 -3.084662 8 1 0 -4.902051 2.990733 0.655899 9 6 0 -7.118229 2.459858 -1.977423 10 6 0 -6.419106 3.220999 -0.908252 11 6 0 -8.124474 2.949483 -2.713732 12 6 0 -6.634527 4.523986 -0.672908 13 1 0 -8.520303 3.948484 -2.591715 14 1 0 -8.623077 2.388391 -3.491027 15 1 0 -7.326480 5.128369 -1.239922 16 1 0 -6.123836 5.079524 0.099940 17 16 0 -4.046265 2.415882 -1.959558 18 8 0 -3.664134 3.782480 -2.095751 19 8 0 -4.916236 1.567976 -2.790364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387151 0.000000 3 C 2.401759 2.752403 0.000000 4 C 1.410024 2.420454 1.393339 0.000000 5 H 1.090486 2.155344 3.388415 2.164268 0.000000 6 H 2.170993 3.400922 2.161861 1.084202 2.493941 7 H 3.398636 3.829526 1.091573 2.169334 4.300174 8 H 2.154354 1.090388 3.839477 3.411596 2.490360 9 C 2.858337 2.504927 1.488328 2.484261 3.943091 10 C 2.483196 1.479051 2.510818 2.890934 3.459402 11 C 4.160765 3.767557 2.459037 3.638637 5.232401 12 C 3.678693 2.462310 3.772067 4.221780 4.536016 13 H 4.858523 4.226182 3.467814 4.553799 5.910695 14 H 4.805347 4.637585 2.723453 3.996727 5.855433 15 H 4.591867 3.467881 4.227106 4.920083 5.510718 16 H 4.056493 2.731909 4.643968 4.877353 4.728520 17 S 2.830317 2.331746 2.943427 3.123732 3.523140 18 O 3.931527 2.998702 4.042018 4.398907 4.605787 19 O 2.904184 2.876029 1.912539 2.481175 3.753597 6 7 8 9 10 6 H 0.000000 7 H 2.517132 0.000000 8 H 4.305385 4.910801 0.000000 9 C 3.457786 2.213141 3.482479 0.000000 10 C 3.972775 3.484243 2.191129 1.487023 0.000000 11 C 4.484232 2.697982 4.662631 1.339557 2.498351 12 C 5.299335 4.657693 2.667971 2.489248 1.341480 13 H 5.457558 3.776791 4.955404 2.135222 2.788962 14 H 4.651087 2.520937 5.604092 2.135572 3.495919 15 H 5.982630 4.949420 3.747196 2.776370 2.138082 16 H 5.936794 5.596398 2.482921 3.488110 2.134889 17 S 3.918553 3.625632 2.811306 3.072331 2.717321 18 O 5.281840 4.709804 3.119436 3.700554 3.052095 19 O 3.151576 2.288279 3.728428 2.510996 2.921207 11 12 13 14 15 11 C 0.000000 12 C 2.977241 0.000000 13 H 1.081467 2.751213 0.000000 14 H 1.080563 4.056709 1.803666 0.000000 15 H 2.748901 1.079621 2.155154 3.775727 0.000000 16 H 4.056647 1.080150 3.777210 5.136482 1.801102 17 S 4.181542 3.577524 4.771321 4.826319 4.316859 18 O 4.579347 3.376026 4.884251 5.336795 3.994576 19 O 3.493884 4.021709 4.323838 3.860657 4.570508 16 17 18 19 16 H 0.000000 17 S 3.956365 0.000000 18 O 3.543094 1.425540 0.000000 19 O 4.705649 1.471745 2.637096 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146302 -1.288378 1.581631 2 6 0 0.278129 0.086683 1.455073 3 6 0 -0.989389 -1.331727 -0.534207 4 6 0 -0.505069 -2.026533 0.572170 5 1 0 0.643925 -1.818403 2.394408 6 1 0 -0.493703 -3.110529 0.589982 7 1 0 -1.316804 -1.858368 -1.432528 8 1 0 0.860095 0.653483 2.182397 9 6 0 -1.446083 0.074288 -0.361958 10 6 0 -0.708564 0.855703 0.665998 11 6 0 -2.475235 0.551765 -1.074190 12 6 0 -0.911702 2.164326 0.880031 13 1 0 -2.863499 1.554724 -0.960634 14 1 0 -3.001782 -0.024101 -1.821680 15 1 0 -1.620620 2.758973 0.323782 16 1 0 -0.373242 2.734496 1.622790 17 16 0 1.624555 0.018656 -0.447439 18 8 0 2.006180 1.380467 -0.626315 19 8 0 0.724122 -0.843658 -1.229531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160276 1.0966102 0.9233334 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4803510631 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998433 0.007337 0.003483 -0.055364 Ang= 6.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.964052976940E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0003 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 -0.000239553 0.000111194 0.000288297 2 6 -0.000096039 -0.000293082 -0.000296695 3 6 0.000034876 0.000106844 0.000171604 4 6 -0.000247757 0.000119892 -0.000019802 5 1 0.000081605 -0.000011070 -0.000021330 6 1 0.000015036 -0.000023253 -0.000022036 7 1 -0.000038915 0.000018374 0.000037643 8 1 0.000167199 0.000046772 -0.000137990 9 6 0.000128203 -0.000220354 0.000284978 10 6 0.000146981 -0.000207957 -0.000085573 11 6 0.000195436 0.000113336 -0.000406240 12 6 -0.000289380 0.000011243 0.000349315 13 1 -0.000019546 -0.000004406 -0.000015317 14 1 -0.000010970 0.000003838 0.000004494 15 1 0.000000626 0.000024290 0.000003092 16 1 0.000018885 0.000004830 -0.000005645 17 16 0.000058925 -0.000108942 -0.000439486 18 8 -0.000029128 0.000203051 -0.000049080 19 8 0.000123515 0.000105400 0.000359770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439486 RMS 0.000165757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984508 RMS 0.000177224 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05272 0.00192 0.01038 0.01136 0.01321 Eigenvalues --- 0.01676 0.01809 0.01925 0.01991 0.02134 Eigenvalues --- 0.02463 0.02889 0.04065 0.04413 0.04566 Eigenvalues --- 0.05043 0.06696 0.07846 0.08376 0.08541 Eigenvalues --- 0.08596 0.10205 0.10451 0.10684 0.10805 Eigenvalues --- 0.10917 0.13741 0.14643 0.14869 0.15728 Eigenvalues --- 0.17965 0.20257 0.26026 0.26399 0.26847 Eigenvalues --- 0.26903 0.27276 0.27933 0.28015 0.28070 Eigenvalues --- 0.31266 0.36984 0.37437 0.39303 0.45793 Eigenvalues --- 0.50309 0.57436 0.61306 0.72669 0.75622 Eigenvalues --- 0.77277 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.77585 -0.19996 0.19453 -0.18558 0.17336 D19 D4 D10 D16 R2 1 0.16481 0.16215 -0.16125 -0.13974 -0.13753 RFO step: Lambda0=4.702115735D-07 Lambda=-2.38429214D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07368466 RMS(Int)= 0.00110048 Iteration 2 RMS(Cart)= 0.00192956 RMS(Int)= 0.00023532 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00023532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62134 -0.00025 0.00000 -0.00067 -0.00058 2.62075 R2 2.66456 -0.00014 0.00000 0.00032 0.00054 2.66510 R3 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06059 R4 2.06053 0.00001 0.00000 0.00021 0.00021 2.06075 R5 2.79500 -0.00011 0.00000 0.00056 0.00043 2.79544 R6 2.63303 -0.00011 0.00000 -0.00186 -0.00173 2.63130 R7 2.06277 -0.00003 0.00000 0.00022 0.00022 2.06299 R8 2.81253 -0.00027 0.00000 -0.00181 -0.00187 2.81066 R9 3.61418 0.00023 0.00000 0.01406 0.01406 3.62824 R10 2.04885 0.00002 0.00000 0.00065 0.00065 2.04950 R11 2.81007 -0.00005 0.00000 -0.00003 -0.00026 2.80981 R12 2.53140 0.00015 0.00000 0.00106 0.00106 2.53246 R13 2.53503 0.00014 0.00000 0.00003 0.00003 2.53506 R14 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R15 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R16 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R17 2.04119 0.00001 0.00000 -0.00021 -0.00021 2.04097 R18 2.69388 0.00019 0.00000 0.00175 0.00175 2.69563 R19 2.78119 -0.00020 0.00000 -0.00211 -0.00211 2.77909 A1 2.09154 -0.00015 0.00000 -0.00339 -0.00365 2.08789 A2 2.10185 0.00007 0.00000 0.00193 0.00205 2.10390 A3 2.08284 0.00007 0.00000 0.00094 0.00108 2.08392 A4 2.10035 -0.00003 0.00000 0.00203 0.00227 2.10263 A5 2.09519 0.00007 0.00000 -0.00765 -0.00832 2.08687 A6 2.02822 -0.00005 0.00000 0.00075 0.00106 2.02929 A7 2.11431 -0.00012 0.00000 -0.00364 -0.00347 2.11084 A8 2.07813 0.00004 0.00000 0.00846 0.00802 2.08615 A9 1.67550 0.00048 0.00000 0.00474 0.00483 1.68033 A10 2.04765 0.00006 0.00000 -0.00073 -0.00056 2.04709 A11 1.66359 -0.00018 0.00000 0.00097 0.00093 1.66452 A12 1.64678 -0.00023 0.00000 -0.01926 -0.01926 1.62752 A13 2.05782 0.00007 0.00000 0.00093 0.00072 2.05854 A14 2.10227 -0.00003 0.00000 -0.00071 -0.00061 2.10166 A15 2.11210 -0.00005 0.00000 -0.00113 -0.00104 2.11107 A16 2.00892 -0.00010 0.00000 0.00131 0.00022 2.00914 A17 2.10708 -0.00008 0.00000 -0.00105 -0.00058 2.10649 A18 2.16674 0.00018 0.00000 0.00029 0.00075 2.16749 A19 2.01136 0.00000 0.00000 0.00090 -0.00023 2.01112 A20 2.12129 -0.00012 0.00000 -0.00365 -0.00314 2.11815 A21 2.15054 0.00013 0.00000 0.00272 0.00323 2.15376 A22 2.15384 0.00003 0.00000 0.00049 0.00049 2.15432 A23 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A24 1.97353 -0.00002 0.00000 -0.00014 -0.00014 1.97339 A25 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A26 2.15215 -0.00002 0.00000 -0.00039 -0.00039 2.15177 A27 1.97239 -0.00001 0.00000 -0.00008 -0.00008 1.97231 A28 2.28740 -0.00019 0.00000 -0.00764 -0.00764 2.27976 A29 2.09956 0.00098 0.00000 -0.00078 -0.00078 2.09878 D1 -3.04162 0.00008 0.00000 0.00434 0.00419 -3.03743 D2 0.47712 0.00012 0.00000 0.01904 0.01882 0.49593 D3 -0.02733 -0.00003 0.00000 -0.00037 -0.00042 -0.02775 D4 -2.79179 0.00002 0.00000 0.01433 0.01421 -2.77758 D5 0.00768 0.00000 0.00000 0.01740 0.01738 0.02506 D6 2.99207 -0.00007 0.00000 0.01079 0.01086 3.00293 D7 -3.00800 0.00011 0.00000 0.02198 0.02186 -2.98614 D8 -0.02361 0.00004 0.00000 0.01537 0.01534 -0.00827 D9 -0.40869 -0.00020 0.00000 -0.07694 -0.07694 -0.48563 D10 2.73004 -0.00026 0.00000 -0.09234 -0.09229 2.63774 D11 3.09500 -0.00016 0.00000 -0.06319 -0.06327 3.03173 D12 -0.04945 -0.00021 0.00000 -0.07860 -0.07863 -0.12808 D13 2.92239 -0.00003 0.00000 -0.01304 -0.01293 2.90946 D14 -0.06107 0.00004 0.00000 -0.00643 -0.00642 -0.06749 D15 -0.53869 -0.00010 0.00000 0.00159 0.00174 -0.53695 D16 2.76103 -0.00003 0.00000 0.00820 0.00826 2.76929 D17 1.17837 -0.00009 0.00000 -0.01641 -0.01633 1.16204 D18 -1.80509 -0.00002 0.00000 -0.00980 -0.00982 -1.81491 D19 0.57227 0.00000 0.00000 -0.06037 -0.06043 0.51184 D20 -2.53839 -0.00003 0.00000 -0.07924 -0.07929 -2.61768 D21 -2.87672 -0.00010 0.00000 -0.04691 -0.04688 -2.92360 D22 0.29581 -0.00012 0.00000 -0.06578 -0.06575 0.23006 D23 -1.16149 -0.00042 0.00000 -0.05619 -0.05613 -1.21762 D24 2.01104 -0.00045 0.00000 -0.07506 -0.07500 1.93604 D25 -1.09257 -0.00031 0.00000 -0.02361 -0.02340 -1.11597 D26 3.05883 -0.00024 0.00000 -0.02090 -0.02088 3.03795 D27 0.99944 -0.00024 0.00000 -0.01748 -0.01772 0.98173 D28 -0.09910 0.00009 0.00000 0.09295 0.09294 -0.00616 D29 3.04541 0.00015 0.00000 0.10865 0.10866 -3.12912 D30 3.01036 0.00011 0.00000 0.11252 0.11253 3.12288 D31 -0.12832 0.00017 0.00000 0.12822 0.12825 -0.00007 D32 3.10522 0.00001 0.00000 0.01634 0.01633 3.12155 D33 -0.03798 0.00002 0.00000 0.01612 0.01611 -0.02187 D34 -0.00252 -0.00002 0.00000 -0.00432 -0.00431 -0.00683 D35 3.13746 0.00000 0.00000 -0.00454 -0.00453 3.13293 D36 3.13927 0.00003 0.00000 0.01295 0.01294 -3.13097 D37 0.00879 0.00005 0.00000 0.01275 0.01275 0.02154 D38 -0.00541 -0.00003 0.00000 -0.00371 -0.00371 -0.00912 D39 -3.13589 -0.00002 0.00000 -0.00391 -0.00390 -3.13980 D40 -1.87965 0.00011 0.00000 0.02933 0.02933 -1.85032 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.205517 0.001800 NO RMS Displacement 0.073761 0.001200 NO Predicted change in Energy=-1.316472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.565676 1.070648 -0.002449 2 6 0 -5.424303 2.445046 -0.122349 3 6 0 -6.675148 1.048530 -2.132461 4 6 0 -6.219530 0.345615 -1.020181 5 1 0 -5.071669 0.531204 0.806236 6 1 0 -6.225524 -0.738805 -1.004673 7 1 0 -6.989903 0.524856 -3.037160 8 1 0 -4.838155 3.006311 0.606074 9 6 0 -7.105132 2.464104 -1.979382 10 6 0 -6.422853 3.217041 -0.893837 11 6 0 -8.052877 2.980831 -2.773542 12 6 0 -6.692316 4.498296 -0.601627 13 1 0 -8.411548 3.997660 -2.689421 14 1 0 -8.536154 2.425487 -3.564587 15 1 0 -7.419476 5.093770 -1.132817 16 1 0 -6.194415 5.043940 0.186310 17 16 0 -4.062930 2.410781 -2.011297 18 8 0 -3.712753 3.781334 -2.195048 19 8 0 -4.941114 1.532996 -2.799357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386842 0.000000 3 C 2.401743 2.748712 0.000000 4 C 1.410311 2.417871 1.392424 0.000000 5 H 1.090420 2.156249 3.387435 2.165140 0.000000 6 H 2.171169 3.399611 2.160702 1.084547 2.494735 7 H 3.396436 3.825487 1.091689 2.166519 4.295504 8 H 2.155546 1.090499 3.834973 3.410602 2.494142 9 C 2.867038 2.504819 1.487336 2.488444 3.953573 10 C 2.477161 1.479281 2.510036 2.881387 3.453935 11 C 4.184964 3.771643 2.458233 3.657841 5.263372 12 C 3.657472 2.460366 3.774206 4.200414 4.510698 13 H 4.887352 4.233687 3.467371 4.574794 5.949011 14 H 4.831994 4.640367 2.722194 4.020774 5.890252 15 H 4.571632 3.466627 4.232881 4.898728 5.485356 16 H 4.027157 2.728112 4.644470 4.850826 4.691444 17 S 2.844234 2.328655 2.948574 3.146131 3.533958 18 O 3.948244 3.001858 4.030871 4.412302 4.627926 19 O 2.902850 2.869091 1.919982 2.491925 3.744454 6 7 8 9 10 6 H 0.000000 7 H 2.512392 0.000000 8 H 4.306413 4.905179 0.000000 9 C 3.461559 2.211979 3.481057 0.000000 10 C 3.962315 3.487583 2.192124 1.486885 0.000000 11 C 4.505974 2.689093 4.664428 1.340119 2.499212 12 C 5.273288 4.669968 2.668797 2.491298 1.341496 13 H 5.481895 3.768602 4.961069 2.136042 2.790770 14 H 4.680269 2.506287 5.604192 2.135929 3.496499 15 H 5.954903 4.968504 3.747592 2.780401 2.138336 16 H 5.904197 5.607644 2.483460 3.489296 2.134587 17 S 3.950948 3.629913 2.793969 3.042836 2.732766 18 O 5.306851 4.696116 3.116644 3.645524 3.058794 19 O 3.167283 2.295742 3.711903 2.494453 2.943224 11 12 13 14 15 11 C 0.000000 12 C 2.978429 0.000000 13 H 1.081509 2.750506 0.000000 14 H 1.080609 4.058991 1.803654 0.000000 15 H 2.749125 1.079590 2.146784 3.778917 0.000000 16 H 4.058451 1.080036 3.778917 5.138995 1.800932 17 S 4.101908 3.641231 4.678516 4.735257 4.385950 18 O 4.451083 3.454103 4.729681 5.194147 4.073158 19 O 3.432196 4.085308 4.258001 3.782385 4.647446 16 17 18 19 16 H 0.000000 17 S 4.038097 0.000000 18 O 3.663835 1.426466 0.000000 19 O 4.776160 1.470629 2.632316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191784 -1.294394 1.583731 2 6 0 0.264918 0.084802 1.458037 3 6 0 -0.916797 -1.380218 -0.545131 4 6 0 -0.426156 -2.055106 0.569608 5 1 0 0.712459 -1.805377 2.394168 6 1 0 -0.378497 -3.138421 0.589588 7 1 0 -1.205929 -1.922577 -1.447369 8 1 0 0.823122 0.677395 2.183592 9 6 0 -1.416157 0.012982 -0.397481 10 6 0 -0.771158 0.803252 0.684313 11 6 0 -2.388881 0.478897 -1.192874 12 6 0 -1.103448 2.070817 0.971495 13 1 0 -2.797343 1.477084 -1.112607 14 1 0 -2.844679 -0.102955 -1.981172 15 1 0 -1.859558 2.627385 0.438537 16 1 0 -0.632566 2.643691 1.756710 17 16 0 1.624935 0.110049 -0.432029 18 8 0 1.906762 1.495467 -0.621752 19 8 0 0.790664 -0.813366 -1.215643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2940801 1.0989543 0.9363121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4715751946 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.006509 0.010673 -0.026521 Ang= -3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954960973888E-02 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0003 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 0.000315382 0.000109855 -0.000244769 2 6 0.000117308 0.000336440 0.000485159 3 6 -0.000478342 -0.000223994 0.000044868 4 6 0.000430284 -0.000153545 -0.000392071 5 1 -0.000063120 0.000009182 -0.000005029 6 1 0.000024815 0.000040006 0.000022595 7 1 -0.000152668 0.000042416 -0.000005426 8 1 -0.000101054 -0.000024313 0.000073345 9 6 -0.000222605 0.000212831 -0.000161227 10 6 -0.000080316 0.000336482 0.000015536 11 6 0.000105587 0.000033104 0.000177833 12 6 0.000069492 -0.000128349 -0.000194810 13 1 0.000044131 0.000011507 0.000008542 14 1 0.000001495 -0.000013318 0.000008100 15 1 -0.000015547 -0.000043237 0.000007583 16 1 -0.000017503 -0.000005882 -0.000000043 17 16 -0.000159668 0.000205751 0.000076217 18 8 -0.000112668 -0.000298931 0.000218202 19 8 0.000294997 -0.000446003 -0.000134602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485159 RMS 0.000192012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407387 RMS 0.000249339 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06107 0.00224 0.01031 0.01151 0.01398 Eigenvalues --- 0.01673 0.01807 0.01928 0.01977 0.02146 Eigenvalues --- 0.02400 0.02882 0.04053 0.04418 0.04567 Eigenvalues --- 0.05041 0.06696 0.07865 0.08397 0.08542 Eigenvalues --- 0.08596 0.10204 0.10444 0.10683 0.10805 Eigenvalues --- 0.10914 0.13753 0.14675 0.14874 0.15766 Eigenvalues --- 0.17982 0.20608 0.26028 0.26405 0.26847 Eigenvalues --- 0.26903 0.27279 0.27933 0.28017 0.28075 Eigenvalues --- 0.31201 0.36977 0.37472 0.39331 0.45787 Eigenvalues --- 0.50326 0.57453 0.61455 0.72777 0.75626 Eigenvalues --- 0.77297 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.77267 -0.19684 0.18914 -0.18897 0.17370 D19 D10 D4 D16 D20 1 0.16616 -0.16196 0.15959 -0.14220 0.13780 RFO step: Lambda0=5.390472058D-08 Lambda=-2.81834580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735790 RMS(Int)= 0.00001299 Iteration 2 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62075 0.00023 0.00000 0.00073 0.00073 2.62149 R2 2.66510 0.00041 0.00000 -0.00046 -0.00046 2.66464 R3 2.06059 -0.00004 0.00000 0.00001 0.00001 2.06061 R4 2.06075 -0.00002 0.00000 -0.00011 -0.00011 2.06064 R5 2.79544 0.00013 0.00000 0.00024 0.00024 2.79568 R6 2.63130 -0.00009 0.00000 0.00077 0.00077 2.63207 R7 2.06299 0.00003 0.00000 0.00004 0.00004 2.06303 R8 2.81066 0.00040 0.00000 0.00069 0.00069 2.81135 R9 3.62824 -0.00017 0.00000 -0.00488 -0.00488 3.62336 R10 2.04950 -0.00004 0.00000 -0.00022 -0.00022 2.04928 R11 2.80981 0.00009 0.00000 0.00015 0.00015 2.80995 R12 2.53246 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R13 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R14 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R15 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R16 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R17 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R18 2.69563 -0.00034 0.00000 -0.00031 -0.00031 2.69532 R19 2.77909 -0.00006 0.00000 0.00146 0.00146 2.78054 A1 2.08789 0.00028 0.00000 0.00149 0.00148 2.08937 A2 2.10390 -0.00012 0.00000 -0.00079 -0.00079 2.10311 A3 2.08392 -0.00014 0.00000 -0.00043 -0.00043 2.08349 A4 2.10263 0.00009 0.00000 -0.00043 -0.00042 2.10220 A5 2.08687 -0.00016 0.00000 0.00108 0.00107 2.08794 A6 2.02929 0.00010 0.00000 -0.00027 -0.00026 2.02903 A7 2.11084 0.00023 0.00000 0.00078 0.00078 2.11162 A8 2.08615 -0.00006 0.00000 0.00001 0.00001 2.08616 A9 1.68033 -0.00086 0.00000 -0.00693 -0.00693 1.67340 A10 2.04709 -0.00012 0.00000 -0.00131 -0.00132 2.04577 A11 1.66452 0.00024 0.00000 0.00315 0.00315 1.66767 A12 1.62752 0.00047 0.00000 0.00576 0.00576 1.63328 A13 2.05854 -0.00011 0.00000 0.00002 0.00001 2.05855 A14 2.10166 0.00005 0.00000 0.00011 0.00011 2.10177 A15 2.11107 0.00007 0.00000 0.00017 0.00017 2.11124 A16 2.00914 0.00022 0.00000 0.00095 0.00094 2.01007 A17 2.10649 0.00008 0.00000 0.00017 0.00018 2.10667 A18 2.16749 -0.00030 0.00000 -0.00113 -0.00112 2.16636 A19 2.01112 0.00000 0.00000 0.00025 0.00024 2.01136 A20 2.11815 0.00018 0.00000 0.00073 0.00074 2.11888 A21 2.15376 -0.00018 0.00000 -0.00095 -0.00095 2.15282 A22 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A23 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A24 1.97339 0.00003 0.00000 0.00016 0.00016 1.97355 A25 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A26 2.15177 0.00003 0.00000 0.00015 0.00015 2.15191 A27 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A28 2.27976 0.00034 0.00000 0.00156 0.00156 2.28131 A29 2.09878 -0.00141 0.00000 -0.00282 -0.00282 2.09596 D1 -3.03743 -0.00013 0.00000 -0.00327 -0.00327 -3.04070 D2 0.49593 -0.00024 0.00000 -0.00435 -0.00435 0.49158 D3 -0.02775 0.00005 0.00000 -0.00098 -0.00098 -0.02873 D4 -2.77758 -0.00005 0.00000 -0.00206 -0.00206 -2.77964 D5 0.02506 0.00009 0.00000 -0.00242 -0.00243 0.02263 D6 3.00293 0.00019 0.00000 -0.00035 -0.00035 3.00258 D7 -2.98614 -0.00010 0.00000 -0.00466 -0.00466 -2.99080 D8 -0.00827 0.00000 0.00000 -0.00259 -0.00259 -0.01086 D9 -0.48563 0.00018 0.00000 0.00987 0.00987 -0.47577 D10 2.63774 0.00021 0.00000 0.01197 0.01197 2.64971 D11 3.03173 0.00008 0.00000 0.00888 0.00888 3.04061 D12 -0.12808 0.00011 0.00000 0.01099 0.01099 -0.11709 D13 2.90946 0.00005 0.00000 0.00628 0.00629 2.91574 D14 -0.06749 -0.00005 0.00000 0.00420 0.00420 -0.06329 D15 -0.53695 0.00022 0.00000 0.00408 0.00408 -0.53286 D16 2.76929 0.00012 0.00000 0.00200 0.00200 2.77129 D17 1.16204 0.00025 0.00000 0.00673 0.00673 1.16877 D18 -1.81491 0.00015 0.00000 0.00465 0.00465 -1.81025 D19 0.51184 -0.00025 0.00000 0.00165 0.00165 0.51349 D20 -2.61768 -0.00024 0.00000 0.00228 0.00228 -2.61540 D21 -2.92360 -0.00002 0.00000 -0.00012 -0.00012 -2.92373 D22 0.23006 -0.00001 0.00000 0.00051 0.00051 0.23057 D23 -1.21762 0.00048 0.00000 0.00632 0.00632 -1.21130 D24 1.93604 0.00049 0.00000 0.00696 0.00696 1.94300 D25 -1.11597 0.00027 0.00000 -0.00511 -0.00511 -1.12107 D26 3.03795 0.00014 0.00000 -0.00526 -0.00525 3.03270 D27 0.98173 0.00018 0.00000 -0.00508 -0.00509 0.97663 D28 -0.00616 0.00014 0.00000 -0.00795 -0.00795 -0.01411 D29 -3.12912 0.00010 0.00000 -0.01012 -0.01013 -3.13924 D30 3.12288 0.00014 0.00000 -0.00860 -0.00860 3.11428 D31 -0.00007 0.00010 0.00000 -0.01077 -0.01077 -0.01085 D32 3.12155 0.00002 0.00000 0.00010 0.00010 3.12165 D33 -0.02187 0.00000 0.00000 -0.00012 -0.00012 -0.02199 D34 -0.00683 0.00003 0.00000 0.00078 0.00078 -0.00605 D35 3.13293 0.00001 0.00000 0.00056 0.00056 3.13349 D36 -3.13097 0.00000 0.00000 -0.00107 -0.00107 -3.13204 D37 0.02154 -0.00003 0.00000 -0.00148 -0.00148 0.02006 D38 -0.00912 0.00004 0.00000 0.00123 0.00123 -0.00789 D39 -3.13980 0.00001 0.00000 0.00081 0.00081 -3.13898 D40 -1.85032 0.00026 0.00000 0.00650 0.00650 -1.84382 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.022570 0.001800 NO RMS Displacement 0.007347 0.001200 NO Predicted change in Energy=-1.408430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564642 1.070041 -0.005116 2 6 0 -5.427027 2.445648 -0.119900 3 6 0 -6.673529 1.049547 -2.135618 4 6 0 -6.214267 0.345110 -1.025291 5 1 0 -5.071822 0.530155 0.804010 6 1 0 -6.216169 -0.739244 -1.012539 7 1 0 -6.990954 0.527704 -3.040467 8 1 0 -4.846196 3.005975 0.613402 9 6 0 -7.106306 2.464245 -1.978830 10 6 0 -6.422768 3.218212 -0.894686 11 6 0 -8.058306 2.980002 -2.768287 12 6 0 -6.687866 4.501676 -0.608779 13 1 0 -8.418632 3.996029 -2.680992 14 1 0 -8.543565 2.424918 -3.558319 15 1 0 -7.412324 5.097121 -1.143700 16 1 0 -6.189198 5.049198 0.177372 17 16 0 -4.063852 2.407008 -2.004357 18 8 0 -3.715799 3.778591 -2.183104 19 8 0 -4.938251 1.527710 -2.796367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387231 0.000000 3 C 2.401893 2.750634 0.000000 4 C 1.410069 2.419037 1.392831 0.000000 5 H 1.090427 2.156129 3.387720 2.164662 0.000000 6 H 2.170921 3.400454 2.161077 1.084430 2.494144 7 H 3.397330 3.828066 1.091710 2.167376 4.296868 8 H 2.155590 1.090441 3.837169 3.411324 2.493376 9 C 2.866371 2.505183 1.487700 2.489117 3.952724 10 C 2.478378 1.479408 2.511156 2.883617 3.454891 11 C 4.183471 3.771355 2.458564 3.658028 5.261382 12 C 3.660896 2.460888 3.774737 4.204143 4.514482 13 H 4.885385 4.232325 3.467648 4.574908 5.946315 14 H 4.830624 4.640685 2.722638 4.020878 5.888381 15 H 4.574678 3.466970 4.232326 4.902140 5.488962 16 H 4.032005 2.729056 4.645612 4.855457 4.697122 17 S 2.834928 2.326138 2.944545 3.135965 3.524983 18 O 3.936762 2.993635 4.024686 4.401325 4.616707 19 O 2.897052 2.871409 1.917399 2.482634 3.738405 6 7 8 9 10 6 H 0.000000 7 H 2.513551 0.000000 8 H 4.306643 4.908419 0.000000 9 C 3.462427 2.211464 3.481556 0.000000 10 C 3.964597 3.487986 2.192020 1.486962 0.000000 11 C 4.506540 2.688325 4.664134 1.339982 2.498421 12 C 5.277571 4.668772 2.668819 2.490634 1.341380 13 H 5.482462 3.767860 4.959389 2.135789 2.789151 14 H 4.680778 2.505632 5.604589 2.135895 3.496003 15 H 5.959123 4.965366 3.747708 2.779051 2.138113 16 H 5.909540 5.607246 2.483654 3.488878 2.134566 17 S 3.938918 3.629495 2.797049 3.043099 2.730184 18 O 5.294611 4.693610 3.113708 3.642083 3.049873 19 O 3.155027 2.296342 3.717562 2.499186 2.945841 11 12 13 14 15 11 C 0.000000 12 C 2.976084 0.000000 13 H 1.081558 2.746871 0.000000 14 H 1.080622 4.056640 1.803802 0.000000 15 H 2.745682 1.079600 2.142038 3.775018 0.000000 16 H 4.056112 1.080038 3.774889 5.136660 1.800990 17 S 4.107015 3.636030 4.684755 4.741619 4.380605 18 O 4.453936 3.440135 4.734111 5.199132 4.059948 19 O 3.441611 4.085483 4.268368 3.792604 4.646832 16 17 18 19 16 H 0.000000 17 S 4.032146 0.000000 18 O 3.647464 1.426299 0.000000 19 O 4.775863 1.471400 2.633808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216886 -1.281569 1.586240 2 6 0 0.270007 0.098559 1.456500 3 6 0 -0.903126 -1.391737 -0.535675 4 6 0 -0.394458 -2.055274 0.578306 5 1 0 0.747025 -1.782018 2.397126 6 1 0 -0.330482 -3.137555 0.602064 7 1 0 -1.194431 -1.941390 -1.432812 8 1 0 0.820728 0.700772 2.179762 9 6 0 -1.419865 -0.004285 -0.390037 10 6 0 -0.775999 0.801132 0.681316 11 6 0 -2.406730 0.444462 -1.177612 12 6 0 -1.116534 2.069124 0.956151 13 1 0 -2.827436 1.437654 -1.097956 14 1 0 -2.862761 -0.147326 -1.958360 15 1 0 -1.879392 2.613888 0.420599 16 1 0 -0.646688 2.654135 1.732996 17 16 0 1.620214 0.122681 -0.437511 18 8 0 1.883191 1.510868 -0.632727 19 8 0 0.795427 -0.816309 -1.214069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957767 1.1015937 0.9362696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5575471777 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003082 -0.002461 -0.005453 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953554778846E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0003 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 -0.000026480 -0.000073639 -0.000016428 2 6 0.000023467 0.000025956 -0.000029043 3 6 -0.000012421 0.000025195 -0.000073684 4 6 0.000086192 -0.000009750 0.000088479 5 1 -0.000008863 0.000000662 0.000004121 6 1 -0.000006226 -0.000000153 0.000006522 7 1 -0.000029267 -0.000021138 0.000013387 8 1 -0.000006792 -0.000002707 0.000003304 9 6 -0.000005446 0.000021743 -0.000021198 10 6 -0.000024162 -0.000005696 0.000029472 11 6 0.000012824 0.000003332 -0.000000697 12 6 0.000011418 -0.000000308 -0.000014473 13 1 0.000003648 0.000002230 -0.000000541 14 1 -0.000000588 -0.000000737 0.000000625 15 1 -0.000000474 -0.000001580 0.000000200 16 1 -0.000001224 -0.000000161 -0.000000150 17 16 0.000061806 0.000069223 0.000096178 18 8 0.000010682 0.000008952 -0.000012529 19 8 -0.000088094 -0.000041422 -0.000073544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096178 RMS 0.000034497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134819 RMS 0.000021964 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05825 0.00216 0.01028 0.01153 0.01293 Eigenvalues --- 0.01667 0.01804 0.01924 0.01972 0.02118 Eigenvalues --- 0.02401 0.02885 0.04042 0.04417 0.04563 Eigenvalues --- 0.05068 0.06702 0.07871 0.08396 0.08542 Eigenvalues --- 0.08596 0.10204 0.10445 0.10683 0.10805 Eigenvalues --- 0.10914 0.13758 0.14680 0.14875 0.15785 Eigenvalues --- 0.17981 0.20809 0.26029 0.26405 0.26847 Eigenvalues --- 0.26903 0.27278 0.27933 0.28020 0.28079 Eigenvalues --- 0.31042 0.36975 0.37482 0.39329 0.45783 Eigenvalues --- 0.50335 0.57463 0.61531 0.72813 0.75627 Eigenvalues --- 0.77302 Eigenvectors required to have negative eigenvalues: R9 D9 D2 D15 R19 1 -0.77801 -0.19017 0.18904 -0.17832 0.17570 D4 D19 D10 D16 R2 1 0.16263 0.16226 -0.14447 -0.13957 -0.13855 RFO step: Lambda0=5.046164845D-08 Lambda=-3.16803805D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061877 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62149 0.00004 0.00000 0.00002 0.00002 2.62151 R2 2.66464 -0.00006 0.00000 -0.00011 -0.00011 2.66453 R3 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R5 2.79568 0.00001 0.00000 -0.00001 -0.00001 2.79567 R6 2.63207 0.00009 0.00000 0.00008 0.00008 2.63215 R7 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R8 2.81135 0.00001 0.00000 -0.00001 -0.00001 2.81134 R9 3.62336 -0.00001 0.00000 0.00051 0.00051 3.62386 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R12 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R13 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R14 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 R19 2.78054 0.00013 0.00000 0.00023 0.00023 2.78077 A1 2.08937 -0.00001 0.00000 -0.00005 -0.00005 2.08932 A2 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A3 2.08349 0.00001 0.00000 0.00007 0.00007 2.08355 A4 2.10220 -0.00001 0.00000 -0.00009 -0.00009 2.10211 A5 2.08794 0.00001 0.00000 0.00008 0.00008 2.08802 A6 2.02903 -0.00001 0.00000 -0.00005 -0.00005 2.02898 A7 2.11162 -0.00002 0.00000 -0.00026 -0.00026 2.11136 A8 2.08616 0.00001 0.00000 0.00022 0.00022 2.08637 A9 1.67340 0.00002 0.00000 0.00000 0.00000 1.67340 A10 2.04577 0.00001 0.00000 0.00001 0.00001 2.04579 A11 1.66767 0.00003 0.00000 0.00083 0.00083 1.66850 A12 1.63328 -0.00005 0.00000 -0.00073 -0.00073 1.63255 A13 2.05855 0.00001 0.00000 0.00015 0.00015 2.05870 A14 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A15 2.11124 0.00000 0.00000 -0.00007 -0.00007 2.11117 A16 2.01007 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A17 2.10667 0.00002 0.00000 0.00006 0.00006 2.10674 A18 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A19 2.01136 0.00001 0.00000 0.00007 0.00007 2.01143 A20 2.11888 0.00000 0.00000 0.00000 0.00000 2.11889 A21 2.15282 -0.00001 0.00000 -0.00006 -0.00006 2.15275 A22 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A23 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A26 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28131 -0.00001 0.00000 -0.00020 -0.00020 2.28111 A29 2.09596 -0.00001 0.00000 0.00003 0.00003 2.09599 D1 -3.04070 0.00000 0.00000 -0.00026 -0.00026 -3.04097 D2 0.49158 0.00001 0.00000 -0.00009 -0.00009 0.49148 D3 -0.02873 0.00000 0.00000 -0.00006 -0.00006 -0.02880 D4 -2.77964 0.00000 0.00000 0.00011 0.00011 -2.77953 D5 0.02263 -0.00002 0.00000 -0.00033 -0.00033 0.02230 D6 3.00258 -0.00001 0.00000 0.00010 0.00010 3.00268 D7 -2.99080 -0.00001 0.00000 -0.00052 -0.00052 -2.99133 D8 -0.01086 0.00000 0.00000 -0.00009 -0.00009 -0.01095 D9 -0.47577 0.00000 0.00000 -0.00006 -0.00006 -0.47582 D10 2.64971 0.00000 0.00000 0.00045 0.00045 2.65017 D11 3.04061 0.00000 0.00000 0.00012 0.00012 3.04073 D12 -0.11709 0.00001 0.00000 0.00063 0.00063 -0.11647 D13 2.91574 0.00001 0.00000 0.00097 0.00097 2.91671 D14 -0.06329 0.00000 0.00000 0.00053 0.00053 -0.06276 D15 -0.53286 0.00001 0.00000 0.00086 0.00086 -0.53201 D16 2.77129 0.00001 0.00000 0.00042 0.00042 2.77171 D17 1.16877 -0.00003 0.00000 0.00004 0.00004 1.16882 D18 -1.81025 -0.00004 0.00000 -0.00040 -0.00040 -1.81065 D19 0.51349 -0.00001 0.00000 -0.00099 -0.00099 0.51249 D20 -2.61540 -0.00001 0.00000 -0.00140 -0.00140 -2.61680 D21 -2.92373 -0.00001 0.00000 -0.00115 -0.00115 -2.92487 D22 0.23057 -0.00001 0.00000 -0.00156 -0.00156 0.22902 D23 -1.21130 0.00000 0.00000 -0.00059 -0.00059 -1.21190 D24 1.94300 -0.00001 0.00000 -0.00100 -0.00100 1.94199 D25 -1.12107 -0.00001 0.00000 0.00050 0.00050 -1.12057 D26 3.03270 0.00000 0.00000 0.00062 0.00062 3.03332 D27 0.97663 0.00000 0.00000 0.00061 0.00061 0.97724 D28 -0.01411 0.00000 0.00000 0.00054 0.00054 -0.01357 D29 -3.13924 -0.00001 0.00000 0.00002 0.00002 -3.13922 D30 3.11428 0.00000 0.00000 0.00097 0.00097 3.11525 D31 -0.01085 -0.00001 0.00000 0.00045 0.00045 -0.01040 D32 3.12165 0.00000 0.00000 0.00040 0.00040 3.12205 D33 -0.02199 0.00000 0.00000 0.00035 0.00035 -0.02164 D34 -0.00605 0.00000 0.00000 -0.00004 -0.00004 -0.00610 D35 3.13349 0.00000 0.00000 -0.00009 -0.00009 3.13340 D36 -3.13204 0.00000 0.00000 -0.00011 -0.00011 -3.13215 D37 0.02006 0.00000 0.00000 -0.00027 -0.00027 0.01978 D38 -0.00789 0.00000 0.00000 0.00044 0.00044 -0.00745 D39 -3.13898 0.00000 0.00000 0.00028 0.00028 -3.13871 D40 -1.84382 -0.00003 0.00000 -0.00091 -0.00091 -1.84473 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002367 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.331710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.564354 1.069828 -0.005034 2 6 0 -5.427060 2.445484 -0.119755 3 6 0 -6.673957 1.049279 -2.135271 4 6 0 -6.213955 0.344910 -1.025153 5 1 0 -5.071451 0.530019 0.804087 6 1 0 -6.215714 -0.739452 -1.012452 7 1 0 -6.992206 0.527096 -3.039637 8 1 0 -4.846430 3.005845 0.613678 9 6 0 -7.106430 2.464089 -1.978686 10 6 0 -6.422960 3.217961 -0.894418 11 6 0 -8.057776 2.980230 -2.768678 12 6 0 -6.687881 4.501504 -0.608703 13 1 0 -8.417556 3.996485 -2.681726 14 1 0 -8.542957 2.425283 -3.558854 15 1 0 -7.412379 5.096907 -1.143621 16 1 0 -6.189141 5.049101 0.177346 17 16 0 -4.064278 2.407572 -2.004540 18 8 0 -3.716095 3.779108 -2.183481 19 8 0 -4.938894 1.528396 -2.796670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387242 0.000000 3 C 2.401989 2.750717 0.000000 4 C 1.410011 2.418959 1.392875 0.000000 5 H 1.090424 2.156143 3.387843 2.164648 0.000000 6 H 2.170865 3.400397 2.161080 1.084437 2.494135 7 H 3.397372 3.828264 1.091712 2.167259 4.296921 8 H 2.155546 1.090440 3.837280 3.411227 2.493312 9 C 2.866578 2.505246 1.487696 2.489309 3.952923 10 C 2.478443 1.479404 2.511154 2.883608 3.454928 11 C 4.183841 3.771394 2.458604 3.658479 5.261780 12 C 3.661029 2.460885 3.774713 4.204202 4.514589 13 H 4.885771 4.232300 3.467675 4.575379 5.946739 14 H 4.831042 4.640756 2.722707 4.021423 5.888857 15 H 4.574816 3.466963 4.232248 4.902217 5.489078 16 H 4.032150 2.729076 4.645623 4.855516 4.697248 17 S 2.835104 2.326162 2.944907 3.136063 3.525336 18 O 3.937244 2.994147 4.025324 4.401675 4.617265 19 O 2.897363 2.871451 1.917666 2.482880 3.738955 6 7 8 9 10 6 H 0.000000 7 H 2.513278 0.000000 8 H 4.306562 4.908692 0.000000 9 C 3.462609 2.211471 3.481588 0.000000 10 C 3.964593 3.488088 2.191983 1.486974 0.000000 11 C 4.507057 2.688257 4.664090 1.339981 2.498398 12 C 5.277648 4.668830 2.668737 2.490602 1.341380 13 H 5.483035 3.767808 4.959233 2.135779 2.789083 14 H 4.681428 2.505499 5.604586 2.135894 3.495990 15 H 5.959219 4.965339 3.747631 2.778969 2.138105 16 H 5.909625 5.607354 2.483577 3.488865 2.134578 17 S 3.939121 3.630479 2.797277 3.042787 2.729923 18 O 5.294977 4.694836 3.114432 3.642195 3.050194 19 O 3.155446 2.297330 3.717778 2.498565 2.945444 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 1.081561 2.746679 0.000000 14 H 1.080622 4.056524 1.803816 0.000000 15 H 2.745481 1.079601 2.141746 3.774801 0.000000 16 H 4.055993 1.080036 3.774669 5.136541 1.800986 17 S 4.106078 3.635410 4.683402 4.740756 4.379895 18 O 4.453185 3.439955 4.732783 5.198373 4.059608 19 O 3.440353 4.084792 4.266821 3.791384 4.645962 16 17 18 19 16 H 0.000000 17 S 4.031544 0.000000 18 O 3.647238 1.426310 0.000000 19 O 4.775275 1.471521 2.633808 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216303 -1.283087 1.585524 2 6 0 0.270281 0.097109 1.456735 3 6 0 -0.904625 -1.391019 -0.536131 4 6 0 -0.395736 -2.055602 0.577180 5 1 0 0.746132 -1.784431 2.396055 6 1 0 -0.332546 -3.137952 0.600186 7 1 0 -1.197247 -1.940227 -1.433114 8 1 0 0.821356 0.698405 2.180488 9 6 0 -1.419867 -0.003090 -0.389780 10 6 0 -0.775313 0.800985 0.682184 11 6 0 -2.405761 0.447430 -1.177556 12 6 0 -1.114573 2.069179 0.957659 13 1 0 -2.825079 1.441187 -1.097588 14 1 0 -2.862271 -0.143323 -1.958807 15 1 0 -1.877028 2.614899 0.422503 16 1 0 -0.644117 2.653364 1.734754 17 16 0 1.619971 0.121990 -0.437663 18 8 0 1.884263 1.510035 -0.632193 19 8 0 0.794111 -0.815683 -1.214902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955640 1.1016991 0.9363962 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5569401853 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000346 -0.000070 0.000385 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953541128774E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0003 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 -0.000001439 -0.000016862 -0.000003687 2 6 0.000005312 0.000017280 -0.000008157 3 6 -0.000007138 0.000004905 -0.000003872 4 6 0.000017650 -0.000004755 0.000013334 5 1 -0.000000898 0.000000048 0.000000456 6 1 -0.000004080 -0.000000575 0.000002243 7 1 0.000004648 -0.000000320 -0.000002848 8 1 0.000002249 0.000000101 -0.000000703 9 6 -0.000002415 0.000003528 0.000000144 10 6 -0.000002407 0.000002006 -0.000001534 11 6 0.000002188 0.000001393 -0.000001236 12 6 -0.000003044 -0.000001151 0.000002969 13 1 -0.000000114 -0.000000044 -0.000000189 14 1 0.000000150 0.000000083 -0.000000115 15 1 0.000000636 0.000000381 -0.000000504 16 1 -0.000000222 -0.000000061 0.000000127 17 16 0.000002731 0.000004328 0.000022417 18 8 0.000000551 -0.000000997 0.000000921 19 8 -0.000014358 -0.000009289 -0.000019766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022417 RMS 0.000006789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040744 RMS 0.000006400 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06108 0.00138 0.01024 0.01107 0.01355 Eigenvalues --- 0.01673 0.01803 0.01922 0.01981 0.02083 Eigenvalues --- 0.02419 0.02894 0.04038 0.04417 0.04563 Eigenvalues --- 0.05117 0.06719 0.07871 0.08434 0.08545 Eigenvalues --- 0.08596 0.10203 0.10444 0.10683 0.10805 Eigenvalues --- 0.10915 0.13759 0.14695 0.14875 0.15797 Eigenvalues --- 0.17981 0.21040 0.26029 0.26406 0.26847 Eigenvalues --- 0.26902 0.27277 0.27933 0.28023 0.28083 Eigenvalues --- 0.30928 0.36971 0.37478 0.39326 0.45777 Eigenvalues --- 0.50340 0.57469 0.61566 0.72824 0.75627 Eigenvalues --- 0.77302 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R19 D15 1 -0.78197 -0.19571 0.18895 0.18054 -0.16652 D4 D19 R2 D10 R6 1 0.16479 0.14518 -0.14168 -0.13921 0.13274 RFO step: Lambda0=6.982900997D-09 Lambda=-4.15966076D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091476 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R2 2.66453 0.00000 0.00000 0.00002 0.00002 2.66455 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R5 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R6 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R9 3.62386 -0.00001 0.00000 0.00038 0.00038 3.62424 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.80997 0.00000 0.00000 -0.00001 -0.00001 2.80997 R12 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R13 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R14 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 R19 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78077 A1 2.08932 0.00000 0.00000 -0.00002 -0.00002 2.08929 A2 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A3 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A4 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A5 2.08802 0.00000 0.00000 -0.00009 -0.00009 2.08793 A6 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A7 2.11136 0.00000 0.00000 -0.00003 -0.00003 2.11133 A8 2.08637 0.00000 0.00000 0.00015 0.00015 2.08652 A9 1.67340 -0.00001 0.00000 0.00001 0.00001 1.67341 A10 2.04579 0.00000 0.00000 -0.00002 -0.00002 2.04577 A11 1.66850 0.00001 0.00000 -0.00009 -0.00009 1.66841 A12 1.63255 0.00000 0.00000 -0.00027 -0.00027 1.63228 A13 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A17 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A18 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A19 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A20 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11885 A21 2.15275 0.00000 0.00000 0.00004 0.00004 2.15279 A22 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A23 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28112 A29 2.09599 -0.00004 0.00000 -0.00028 -0.00028 2.09571 D1 -3.04097 0.00000 0.00000 0.00004 0.00004 -3.04093 D2 0.49148 0.00000 0.00000 0.00016 0.00016 0.49164 D3 -0.02880 0.00000 0.00000 0.00004 0.00004 -0.02876 D4 -2.77953 0.00000 0.00000 0.00015 0.00015 -2.77937 D5 0.02230 0.00000 0.00000 0.00012 0.00012 0.02242 D6 3.00268 0.00000 0.00000 0.00022 0.00022 3.00291 D7 -2.99133 0.00000 0.00000 0.00012 0.00012 -2.99121 D8 -0.01095 0.00000 0.00000 0.00023 0.00023 -0.01072 D9 -0.47582 0.00000 0.00000 -0.00086 -0.00086 -0.47668 D10 2.65017 0.00000 0.00000 -0.00099 -0.00099 2.64918 D11 3.04073 0.00000 0.00000 -0.00075 -0.00075 3.03998 D12 -0.11647 0.00000 0.00000 -0.00088 -0.00088 -0.11735 D13 2.91671 0.00000 0.00000 -0.00013 -0.00013 2.91658 D14 -0.06276 0.00000 0.00000 -0.00024 -0.00024 -0.06300 D15 -0.53201 0.00000 0.00000 0.00026 0.00026 -0.53175 D16 2.77171 0.00000 0.00000 0.00015 0.00015 2.77186 D17 1.16882 0.00000 0.00000 -0.00002 -0.00002 1.16879 D18 -1.81065 0.00000 0.00000 -0.00013 -0.00013 -1.81078 D19 0.51249 0.00000 0.00000 -0.00095 -0.00095 0.51154 D20 -2.61680 0.00000 0.00000 -0.00129 -0.00129 -2.61809 D21 -2.92487 0.00000 0.00000 -0.00058 -0.00058 -2.92545 D22 0.22902 0.00000 0.00000 -0.00092 -0.00092 0.22810 D23 -1.21190 0.00001 0.00000 -0.00083 -0.00083 -1.21273 D24 1.94199 0.00001 0.00000 -0.00117 -0.00117 1.94083 D25 -1.12057 0.00001 0.00000 0.00021 0.00021 -1.12037 D26 3.03332 0.00001 0.00000 0.00025 0.00025 3.03357 D27 0.97724 0.00001 0.00000 0.00032 0.00032 0.97756 D28 -0.01357 0.00001 0.00000 0.00119 0.00119 -0.01238 D29 -3.13922 0.00000 0.00000 0.00133 0.00133 -3.13789 D30 3.11525 0.00001 0.00000 0.00154 0.00154 3.11679 D31 -0.01040 0.00000 0.00000 0.00168 0.00168 -0.00872 D32 3.12205 0.00000 0.00000 0.00027 0.00027 3.12233 D33 -0.02164 0.00000 0.00000 0.00027 0.00027 -0.02137 D34 -0.00610 0.00000 0.00000 -0.00009 -0.00009 -0.00619 D35 3.13340 0.00000 0.00000 -0.00009 -0.00009 3.13330 D36 -3.13215 0.00000 0.00000 0.00015 0.00015 -3.13200 D37 0.01978 0.00000 0.00000 0.00011 0.00011 0.01989 D38 -0.00745 0.00000 0.00000 0.00001 0.00001 -0.00745 D39 -3.13871 0.00000 0.00000 -0.00003 -0.00003 -3.13874 D40 -1.84473 0.00000 0.00000 -0.00034 -0.00034 -1.84507 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002557 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-1.730710D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563939 1.070043 -0.005027 2 6 0 -5.426691 2.445687 -0.120035 3 6 0 -6.674384 1.049157 -2.134835 4 6 0 -6.214016 0.344987 -1.024757 5 1 0 -5.070675 0.530346 0.803948 6 1 0 -6.215962 -0.739374 -1.011789 7 1 0 -6.992917 0.526791 -3.038998 8 1 0 -4.845696 3.006184 0.613010 9 6 0 -7.106397 2.464148 -1.978663 10 6 0 -6.423123 3.217957 -0.894231 11 6 0 -8.056946 2.980638 -2.769395 12 6 0 -6.688722 4.501209 -0.607854 13 1 0 -8.416203 3.997119 -2.682934 14 1 0 -8.541935 2.425763 -3.559741 15 1 0 -7.413707 5.096437 -1.142307 16 1 0 -6.190123 5.048723 0.178341 17 16 0 -4.064565 2.407160 -2.005065 18 8 0 -3.716111 3.778604 -2.184157 19 8 0 -4.939365 1.528068 -2.797079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 H 1.090423 2.156159 3.387845 2.164659 0.000000 6 H 2.170873 3.400410 2.161070 1.084440 2.494147 7 H 3.397364 3.828260 1.091715 2.167235 4.296890 8 H 2.155571 1.090444 3.837279 3.411239 2.493360 9 C 2.866696 2.505245 1.487691 2.489402 3.953059 10 C 2.478390 1.479411 2.511160 2.883526 3.454877 11 C 4.184159 3.771408 2.458610 3.658799 5.262178 12 C 3.660798 2.460866 3.774725 4.203967 4.514312 13 H 4.886141 4.232325 3.467683 4.575724 5.947219 14 H 4.831400 4.640767 2.722710 4.021813 5.889315 15 H 4.574593 3.466951 4.232279 4.901975 5.488797 16 H 4.031827 2.729039 4.645625 4.855219 4.696837 17 S 2.834811 2.325986 2.944854 3.135873 3.524945 18 O 3.936925 2.993886 4.025381 4.401530 4.616795 19 O 2.897488 2.871599 1.917867 2.483051 3.738996 6 7 8 9 10 6 H 0.000000 7 H 2.513247 0.000000 8 H 4.306600 4.908677 0.000000 9 C 3.462697 2.211456 3.481572 0.000000 10 C 3.964493 3.488132 2.192008 1.486972 0.000000 11 C 4.507426 2.688160 4.664059 1.339986 2.498387 12 C 5.277346 4.668940 2.668774 2.490621 1.341377 13 H 5.483444 3.767718 4.959206 2.135788 2.789072 14 H 4.681912 2.505339 5.604545 2.135896 3.495981 15 H 5.958885 4.965497 3.747663 2.779007 2.138103 16 H 5.909243 5.607462 2.483624 3.488876 2.134574 17 S 3.939008 3.630434 2.797018 3.042480 2.730227 18 O 5.294887 4.694944 3.113958 3.641986 3.050598 19 O 3.155671 2.297424 3.717837 2.498415 2.945860 11 12 13 14 15 11 C 0.000000 12 C 2.975977 0.000000 13 H 1.081562 2.746681 0.000000 14 H 1.080623 4.056540 1.803818 0.000000 15 H 2.745501 1.079602 2.141735 3.774836 0.000000 16 H 4.056003 1.080035 3.774679 5.136555 1.800985 17 S 4.105141 3.636405 4.682332 4.739642 4.381018 18 O 4.452202 3.441411 4.731532 5.197210 4.061324 19 O 3.439481 4.085649 4.265869 3.790253 4.646923 16 17 18 19 16 H 0.000000 17 S 4.032756 0.000000 18 O 3.649019 1.426308 0.000000 19 O 4.776247 1.471518 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217821 -1.282354 1.585815 2 6 0 0.270137 0.097878 1.456651 3 6 0 -0.903132 -1.392176 -0.535743 4 6 0 -0.393441 -2.055842 0.577733 5 1 0 0.748350 -1.782868 2.396399 6 1 0 -0.329146 -3.138122 0.601111 7 1 0 -1.195088 -1.942001 -1.432568 8 1 0 0.820620 0.700044 2.180137 9 6 0 -1.419637 -0.004650 -0.390076 10 6 0 -0.776574 0.800207 0.682192 11 6 0 -2.405056 0.445018 -1.178944 12 6 0 -1.118094 2.067690 0.958134 13 1 0 -2.825085 1.438531 -1.099680 14 1 0 -2.860430 -0.146259 -1.960463 15 1 0 -1.881508 2.612254 0.423168 16 1 0 -0.648715 2.652408 1.735478 17 16 0 1.619769 0.123575 -0.437563 18 8 0 1.882733 1.511845 -0.632270 19 8 0 0.795087 -0.815071 -1.214872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954030 1.1016507 0.9365357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556517771 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000102 -0.000569 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540879738E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0003 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 -0.000004889 -0.000010949 -0.000003253 2 6 0.000000189 -0.000001458 0.000001377 3 6 -0.000006773 0.000003118 -0.000006755 4 6 0.000005149 0.000001196 0.000011168 5 1 -0.000000730 0.000000018 0.000000218 6 1 -0.000000500 0.000000282 0.000000591 7 1 -0.000000515 -0.000001360 -0.000000238 8 1 -0.000001157 0.000000329 0.000000850 9 6 0.000002335 0.000001235 -0.000005722 10 6 0.000002662 0.000003102 -0.000002771 11 6 -0.000002915 -0.000001279 0.000004774 12 6 -0.000000459 -0.000001322 -0.000001410 13 1 0.000000157 -0.000000038 0.000000254 14 1 0.000000153 -0.000000031 -0.000000156 15 1 0.000000381 -0.000000099 -0.000000338 16 1 0.000000128 0.000000011 0.000000064 17 16 0.000017139 0.000007657 0.000001444 18 8 -0.000001734 0.000004533 -0.000000781 19 8 -0.000008621 -0.000004945 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017139 RMS 0.000004183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024465 RMS 0.000004255 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06429 0.00204 0.01068 0.01149 0.01303 Eigenvalues --- 0.01672 0.01790 0.01920 0.01974 0.02073 Eigenvalues --- 0.02420 0.02905 0.04015 0.04416 0.04562 Eigenvalues --- 0.05177 0.06729 0.07871 0.08487 0.08556 Eigenvalues --- 0.08596 0.10198 0.10445 0.10683 0.10805 Eigenvalues --- 0.10915 0.13766 0.14697 0.14875 0.15806 Eigenvalues --- 0.17979 0.21113 0.26029 0.26411 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28023 0.28084 Eigenvalues --- 0.30898 0.36968 0.37471 0.39323 0.45771 Eigenvalues --- 0.50345 0.57474 0.61586 0.72826 0.75627 Eigenvalues --- 0.77302 Eigenvectors required to have negative eigenvalues: R9 D9 D2 R19 D15 1 -0.78499 -0.19275 0.18764 0.18515 -0.16912 D4 D19 R2 R6 D10 1 0.16042 0.14933 -0.14454 0.13564 -0.13430 RFO step: Lambda0=7.133606206D-12 Lambda=-1.54472843D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043017 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R9 3.62424 0.00001 0.00000 -0.00003 -0.00003 3.62422 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A5 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A8 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A9 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A10 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A11 1.66841 0.00000 0.00000 0.00002 0.00002 1.66843 A12 1.63228 -0.00001 0.00000 0.00007 0.00007 1.63235 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A20 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09571 0.00002 0.00000 0.00013 0.00013 2.09584 D1 -3.04093 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D2 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49157 D3 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D4 -2.77937 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D5 0.02242 0.00000 0.00000 -0.00009 -0.00009 0.02233 D6 3.00291 0.00000 0.00000 -0.00008 -0.00008 3.00283 D7 -2.99121 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D8 -0.01072 0.00000 0.00000 -0.00009 -0.00009 -0.01081 D9 -0.47668 0.00000 0.00000 0.00041 0.00041 -0.47627 D10 2.64918 0.00000 0.00000 0.00044 0.00044 2.64962 D11 3.03998 0.00000 0.00000 0.00036 0.00036 3.04035 D12 -0.11735 0.00000 0.00000 0.00040 0.00040 -0.11695 D13 2.91658 0.00000 0.00000 0.00002 0.00002 2.91659 D14 -0.06300 0.00000 0.00000 0.00000 0.00000 -0.06300 D15 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D16 2.77186 0.00000 0.00000 -0.00008 -0.00008 2.77178 D17 1.16879 0.00000 0.00000 0.00000 0.00000 1.16880 D18 -1.81078 0.00000 0.00000 -0.00001 -0.00001 -1.81079 D19 0.51154 0.00000 0.00000 0.00039 0.00039 0.51193 D20 -2.61809 0.00000 0.00000 0.00057 0.00057 -2.61752 D21 -2.92545 0.00000 0.00000 0.00031 0.00031 -2.92514 D22 0.22810 0.00000 0.00000 0.00049 0.00049 0.22859 D23 -1.21273 0.00000 0.00000 0.00037 0.00037 -1.21235 D24 1.94083 0.00000 0.00000 0.00055 0.00055 1.94138 D25 -1.12037 0.00000 0.00000 -0.00002 -0.00002 -1.12039 D26 3.03357 0.00000 0.00000 -0.00002 -0.00002 3.03354 D27 0.97756 0.00000 0.00000 -0.00006 -0.00006 0.97749 D28 -0.01238 0.00000 0.00000 -0.00054 -0.00054 -0.01292 D29 -3.13789 0.00000 0.00000 -0.00058 -0.00058 -3.13847 D30 3.11679 -0.00001 0.00000 -0.00073 -0.00073 3.11607 D31 -0.00872 0.00000 0.00000 -0.00076 -0.00076 -0.00948 D32 3.12233 0.00000 0.00000 -0.00013 -0.00013 3.12219 D33 -0.02137 0.00000 0.00000 -0.00014 -0.00014 -0.02151 D34 -0.00619 0.00000 0.00000 0.00006 0.00006 -0.00613 D35 3.13330 0.00000 0.00000 0.00005 0.00005 3.13335 D36 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D37 0.01989 0.00000 0.00000 -0.00004 -0.00004 0.01985 D38 -0.00745 0.00000 0.00000 -0.00004 -0.00004 -0.00749 D39 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D40 -1.84507 0.00000 0.00000 0.00015 0.00015 -1.84492 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-7.720069D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,19) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4436 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6298 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9705 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.549 -DE/DX = 0.0 ! ! A9 A(4,3,19) 95.8793 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2138 -DE/DX = 0.0 ! ! A11 A(7,3,19) 95.5928 -DE/DX = 0.0 ! ! A12 A(9,3,19) 93.5228 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9559 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9611 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.169 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.7076 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1195 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2463 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4014 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3458 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.4155 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.5073 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0771 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.6918 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.2968 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(3,19,17) 120.0752 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2322 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1691 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6476 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2464 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2847 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0539 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3834 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6143 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3118 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 151.7867 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1781 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -6.7234 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1075 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6095 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.467 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.816 -DE/DX = 0.0 ! ! D17 D(19,3,4,1) 66.9669 -DE/DX = 0.0 ! ! D18 D(19,3,4,6) -103.75 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3093 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -150.0054 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.616 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 13.0693 -DE/DX = 0.0 ! ! D23 D(19,3,9,10) -69.4841 -DE/DX = 0.0 ! ! D24 D(19,3,9,11) 111.2012 -DE/DX = 0.0 ! ! D25 D(4,3,19,17) -64.1924 -DE/DX = 0.0 ! ! D26 D(7,3,19,17) 173.8106 -DE/DX = 0.0 ! ! D27 D(9,3,19,17) 56.0098 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7092 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -179.788 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 178.5791 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.4998 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) 178.8961 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) -1.2242 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -0.3547 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) 179.525 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.4505 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) 1.1398 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -0.4267 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) -179.8363 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) -105.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563939 1.070043 -0.005027 2 6 0 -5.426691 2.445687 -0.120035 3 6 0 -6.674384 1.049157 -2.134835 4 6 0 -6.214016 0.344987 -1.024757 5 1 0 -5.070675 0.530346 0.803948 6 1 0 -6.215962 -0.739374 -1.011789 7 1 0 -6.992917 0.526791 -3.038998 8 1 0 -4.845696 3.006184 0.613010 9 6 0 -7.106397 2.464148 -1.978663 10 6 0 -6.423123 3.217957 -0.894231 11 6 0 -8.056946 2.980638 -2.769395 12 6 0 -6.688722 4.501209 -0.607854 13 1 0 -8.416203 3.997119 -2.682934 14 1 0 -8.541935 2.425763 -3.559741 15 1 0 -7.413707 5.096437 -1.142307 16 1 0 -6.190123 5.048723 0.178341 17 16 0 -4.064565 2.407160 -2.005065 18 8 0 -3.716111 3.778604 -2.184157 19 8 0 -4.939365 1.528068 -2.797079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 H 1.090423 2.156159 3.387845 2.164659 0.000000 6 H 2.170873 3.400410 2.161070 1.084440 2.494147 7 H 3.397364 3.828260 1.091715 2.167235 4.296890 8 H 2.155571 1.090444 3.837279 3.411239 2.493360 9 C 2.866696 2.505245 1.487691 2.489402 3.953059 10 C 2.478390 1.479411 2.511160 2.883526 3.454877 11 C 4.184159 3.771408 2.458610 3.658799 5.262178 12 C 3.660798 2.460866 3.774725 4.203967 4.514312 13 H 4.886141 4.232325 3.467683 4.575724 5.947219 14 H 4.831400 4.640767 2.722710 4.021813 5.889315 15 H 4.574593 3.466951 4.232279 4.901975 5.488797 16 H 4.031827 2.729039 4.645625 4.855219 4.696837 17 S 2.834811 2.325986 2.944854 3.135873 3.524945 18 O 3.936925 2.993886 4.025381 4.401530 4.616795 19 O 2.897488 2.871599 1.917867 2.483051 3.738996 6 7 8 9 10 6 H 0.000000 7 H 2.513247 0.000000 8 H 4.306600 4.908677 0.000000 9 C 3.462697 2.211456 3.481572 0.000000 10 C 3.964493 3.488132 2.192008 1.486972 0.000000 11 C 4.507426 2.688160 4.664059 1.339986 2.498387 12 C 5.277346 4.668940 2.668774 2.490621 1.341377 13 H 5.483444 3.767718 4.959206 2.135788 2.789072 14 H 4.681912 2.505339 5.604545 2.135896 3.495981 15 H 5.958885 4.965497 3.747663 2.779007 2.138103 16 H 5.909243 5.607462 2.483624 3.488876 2.134574 17 S 3.939008 3.630434 2.797018 3.042480 2.730227 18 O 5.294887 4.694944 3.113958 3.641986 3.050598 19 O 3.155671 2.297424 3.717837 2.498415 2.945860 11 12 13 14 15 11 C 0.000000 12 C 2.975977 0.000000 13 H 1.081562 2.746681 0.000000 14 H 1.080623 4.056540 1.803818 0.000000 15 H 2.745501 1.079602 2.141735 3.774836 0.000000 16 H 4.056003 1.080035 3.774679 5.136555 1.800985 17 S 4.105141 3.636405 4.682332 4.739642 4.381018 18 O 4.452202 3.441411 4.731532 5.197210 4.061324 19 O 3.439481 4.085649 4.265869 3.790253 4.646923 16 17 18 19 16 H 0.000000 17 S 4.032756 0.000000 18 O 3.649019 1.426308 0.000000 19 O 4.776247 1.471518 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217821 -1.282354 1.585815 2 6 0 0.270137 0.097878 1.456651 3 6 0 -0.903132 -1.392176 -0.535743 4 6 0 -0.393441 -2.055842 0.577733 5 1 0 0.748350 -1.782868 2.396399 6 1 0 -0.329146 -3.138122 0.601111 7 1 0 -1.195088 -1.942001 -1.432568 8 1 0 0.820620 0.700044 2.180137 9 6 0 -1.419637 -0.004650 -0.390076 10 6 0 -0.776574 0.800207 0.682192 11 6 0 -2.405056 0.445018 -1.178944 12 6 0 -1.118094 2.067690 0.958134 13 1 0 -2.825085 1.438531 -1.099680 14 1 0 -2.860430 -0.146259 -1.960463 15 1 0 -1.881508 2.612254 0.423168 16 1 0 -0.648715 2.652408 1.735478 17 16 0 1.619769 0.123575 -0.437563 18 8 0 1.882733 1.511845 -0.632270 19 8 0 0.795087 -0.815071 -1.214872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954030 1.1016507 0.9365357 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.09752 -0.28304 -0.16295 0.39602 -0.11290 2 1PX -0.00431 0.03998 0.03125 -0.01927 -0.03157 3 1PY 0.03261 -0.04334 -0.03444 -0.00732 -0.12229 4 1PZ -0.03773 0.08731 0.03376 -0.06431 -0.04832 5 2 C 1S 0.13615 -0.25190 -0.18789 0.16747 -0.33898 6 1PX -0.00151 0.06302 0.05363 0.03948 0.04872 7 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 8 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 9 3 C 1S 0.08537 -0.30689 -0.16303 0.07348 0.37939 10 1PX 0.02477 -0.03348 0.03790 0.08476 -0.03941 11 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 12 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 13 4 C 1S 0.07806 -0.28541 -0.14944 0.33854 0.18685 14 1PX 0.00904 -0.00752 0.01286 0.05062 -0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 16 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 18 6 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07649 19 7 H 1S 0.02077 -0.09668 -0.05225 0.00662 0.17540 20 8 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 21 9 C 1S 0.09646 -0.29669 -0.24429 -0.34328 0.25805 22 1PX 0.03863 -0.04827 0.00091 0.09989 -0.08166 23 1PY -0.00439 0.03576 -0.00905 -0.13121 -0.13776 24 1PZ 0.01847 -0.03500 -0.02843 0.05452 -0.14815 25 10 C 1S 0.12208 -0.26231 -0.25379 -0.26366 -0.35631 26 1PX 0.03360 -0.00498 0.00985 0.11123 -0.06783 27 1PY -0.03008 0.07157 0.01765 -0.11326 -0.12604 28 1PZ -0.01255 0.01807 0.00648 0.07669 -0.13455 29 11 C 1S 0.02797 -0.12917 -0.14398 -0.36943 0.27118 30 1PX 0.01889 -0.05782 -0.04947 -0.08632 0.05894 31 1PY -0.00557 0.02877 0.01936 0.01328 -0.08016 32 1PZ 0.01253 -0.04593 -0.04697 -0.07877 0.02176 33 12 C 1S 0.04179 -0.10383 -0.14570 -0.28321 -0.36018 34 1PX 0.01343 -0.01280 -0.01495 0.00344 -0.05880 35 1PY -0.02796 0.06513 0.07021 0.08495 0.10811 36 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 37 13 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12839 39 15 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 40 16 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 41 17 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01377 42 1PX -0.10432 0.14109 -0.14517 0.02201 0.02975 43 1PY 0.13454 0.27109 -0.30296 0.02926 0.03423 44 1PZ -0.12867 -0.01762 -0.14968 0.05176 -0.03982 45 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02005 -0.00938 0.03633 -0.00885 0.00191 47 1D-1 0.01505 -0.02117 0.04638 -0.00978 -0.00683 48 1D+2 -0.05955 -0.04308 0.01938 -0.00413 -0.00795 49 1D-2 0.05833 0.00221 0.02864 -0.00223 0.00450 50 18 O 1S 0.47365 0.42968 -0.33875 0.05211 0.09467 51 1PX -0.07179 -0.01584 0.00628 0.00253 0.00488 52 1PY -0.25715 -0.15234 0.07580 -0.01188 -0.02035 53 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 54 19 O 1S 0.37406 -0.27267 0.59729 -0.10083 0.01960 55 1PX 0.09383 0.01978 0.13293 -0.02323 -0.05902 56 1PY 0.16062 -0.01285 0.12039 -0.03725 -0.02320 57 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29882 0.26220 -0.04297 -0.15156 0.21144 2 1PX 0.07638 -0.01636 0.08182 -0.01038 0.11089 3 1PY 0.13499 -0.25075 0.19096 0.00723 0.01531 4 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 5 2 C 1S 0.26474 -0.26039 0.27557 0.04581 -0.13659 6 1PX 0.06629 0.04460 0.12059 0.05999 0.12159 7 1PY -0.15818 -0.10305 0.05347 0.10343 -0.22544 8 1PZ 0.07082 0.06085 0.16306 -0.06817 0.08530 9 3 C 1S -0.33545 -0.18360 0.25069 0.03586 0.13537 10 1PX -0.05841 0.05457 -0.02296 -0.03260 -0.13178 11 1PY 0.12471 -0.14164 -0.12688 -0.11892 0.20560 12 1PZ -0.05993 0.06649 -0.16670 0.07628 -0.11326 13 4 C 1S -0.24215 0.32342 -0.10590 0.11439 -0.23693 14 1PX 0.09566 0.09888 -0.06962 -0.05351 0.02404 15 1PY 0.02703 -0.08050 -0.00935 -0.05523 0.13171 16 1PZ 0.19829 0.16185 -0.17871 -0.08840 0.07238 17 5 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 18 6 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 19 7 H 1S -0.14880 -0.07830 0.24037 0.01707 0.07498 20 8 H 1S 0.11425 -0.11200 0.24348 0.04734 -0.06643 21 9 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 22 1PX -0.15807 -0.17231 -0.10634 -0.04907 0.04400 23 1PY 0.10548 0.14097 -0.17729 -0.00790 -0.17910 24 1PZ -0.11536 -0.08513 -0.21665 -0.03612 -0.06262 25 10 C 1S -0.14364 -0.12559 -0.21662 -0.03474 -0.20505 26 1PX 0.04430 -0.13592 0.14313 0.08772 -0.13457 27 1PY -0.15772 0.24429 0.14898 0.02418 0.07237 28 1PZ -0.02112 0.00194 0.22555 0.04796 -0.10412 29 11 C 1S 0.37684 0.25400 0.17504 0.10572 -0.22437 30 1PX 0.01631 -0.06094 -0.11019 -0.06736 0.15780 31 1PY -0.00806 0.06974 -0.04459 0.01531 -0.12653 32 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 33 12 C 1S -0.31332 0.32631 0.18664 -0.00416 0.24493 34 1PX -0.01845 -0.05544 0.03892 0.02794 -0.09327 35 1PY 0.03380 0.06696 0.13315 0.01894 0.20253 36 1PZ 0.00026 -0.01790 0.10707 0.02073 0.00352 37 13 H 1S 0.16066 0.17273 0.08384 0.07090 -0.19840 38 14 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 39 15 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 40 16 H 1S -0.13802 0.15015 0.18450 0.01921 0.16158 41 17 S 1S 0.04863 -0.00908 -0.07789 0.48626 0.16512 42 1PX -0.00663 0.04610 0.00323 -0.00171 0.02102 43 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 44 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00059 0.00780 -0.00486 -0.00259 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05661 0.04161 0.08319 -0.46899 -0.14907 51 1PX 0.00088 0.01637 0.00746 -0.04829 -0.00595 52 1PY -0.00395 -0.00394 0.03588 -0.22340 -0.09510 53 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 54 19 O 1S -0.05034 0.05063 0.13594 -0.46264 -0.15590 55 1PX 0.06759 0.08123 -0.09717 0.18353 0.01973 56 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08156 57 1PZ -0.00740 -0.02127 -0.03067 0.16084 0.04602 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.02568 0.00249 -0.16634 0.06185 -0.01403 2 1PX -0.13860 0.17860 -0.07036 -0.10995 0.13513 3 1PY 0.20474 0.20141 0.15736 0.16884 -0.05279 4 1PZ -0.27303 0.11678 -0.09422 0.12443 0.11958 5 2 C 1S -0.02497 0.03190 0.19432 -0.00646 -0.01797 6 1PX -0.08840 0.18990 0.13260 -0.20712 0.09511 7 1PY -0.22105 -0.18506 0.05584 -0.16345 0.04563 8 1PZ -0.17320 0.10070 0.16675 0.14042 -0.00417 9 3 C 1S -0.01777 0.08526 -0.12954 0.10496 0.04554 10 1PX 0.14261 0.14218 -0.02160 -0.21240 -0.05811 11 1PY 0.10353 -0.26798 -0.00679 -0.15058 0.01230 12 1PZ 0.22021 -0.05045 0.25295 0.11548 0.01721 13 4 C 1S -0.05134 -0.05325 0.17617 -0.04397 -0.02460 14 1PX -0.00561 -0.04693 -0.10244 -0.22735 -0.02606 15 1PY 0.37515 -0.04643 -0.13191 0.11000 -0.09773 16 1PZ -0.05542 -0.27917 -0.07048 -0.06432 -0.05878 17 5 H 1S -0.25636 0.05620 -0.20655 0.00536 0.12397 18 6 H 1S -0.26499 -0.00258 0.17114 -0.10599 0.05228 19 7 H 1S -0.18596 0.13203 -0.20955 0.07793 0.01423 20 8 H 1S -0.18973 0.04846 0.23822 -0.07820 0.03627 21 9 C 1S -0.10192 -0.05147 0.19259 -0.06049 -0.01378 22 1PX 0.10625 0.03441 -0.17826 -0.09631 0.11207 23 1PY -0.05216 0.28947 0.06614 -0.07542 -0.03538 24 1PZ 0.09404 0.14279 -0.02824 0.15027 0.02903 25 10 C 1S -0.10776 0.00359 -0.20194 0.07735 0.01245 26 1PX 0.01866 -0.20461 -0.02323 -0.15947 0.02567 27 1PY -0.13195 0.01882 -0.13042 -0.00018 0.02379 28 1PZ -0.03498 -0.23208 -0.02448 0.13320 -0.08834 29 11 C 1S 0.08614 -0.02147 -0.04882 0.00330 -0.00371 30 1PX -0.19242 -0.01481 0.23066 -0.13371 -0.07493 31 1PY 0.13856 0.32308 -0.04179 -0.01151 0.03675 32 1PZ -0.12276 0.13259 0.27543 -0.00255 -0.09422 33 12 C 1S 0.09739 -0.04183 0.04115 -0.01145 -0.00163 34 1PX -0.11157 -0.20708 -0.09407 -0.05508 -0.00447 35 1PY 0.23945 -0.04991 0.27980 -0.15977 0.00225 36 1PZ 0.00749 -0.25396 0.07228 0.00966 -0.07392 37 13 H 1S 0.17566 0.20013 -0.09393 0.02890 0.04086 38 14 H 1S 0.10103 -0.17847 -0.21293 0.04748 0.05549 39 15 H 1S 0.18189 0.14773 0.13355 -0.03746 0.02826 40 16 H 1S 0.10084 -0.21072 0.13493 -0.07765 -0.03594 41 17 S 1S -0.03187 0.05661 -0.05924 -0.02818 -0.06488 42 1PX -0.06203 0.02476 0.03808 0.21774 -0.34960 43 1PY -0.01934 0.00607 -0.07823 -0.12504 -0.19364 44 1PZ 0.06153 0.10183 -0.04226 -0.35098 -0.04442 45 1D 0 -0.01042 -0.01003 0.01307 0.02747 0.01871 46 1D+1 -0.00405 -0.01058 0.00630 0.01264 0.03868 47 1D-1 -0.00604 -0.00947 0.02105 0.01389 0.03305 48 1D+2 0.00445 -0.00744 -0.00372 -0.00860 0.04228 49 1D-2 0.00695 0.00214 0.00771 0.01597 -0.00755 50 18 O 1S 0.06902 -0.03792 0.11003 0.05882 0.29030 51 1PX -0.01217 0.00802 0.06251 0.18291 -0.17771 52 1PY 0.06421 -0.05210 0.11271 0.00596 0.49715 53 1PZ 0.01494 0.06057 -0.03358 -0.25411 -0.10887 54 19 O 1S -0.02522 0.02456 0.01037 -0.07328 -0.25968 55 1PX -0.06849 -0.07656 0.18680 0.42676 0.11806 56 1PY -0.01295 -0.11991 0.01751 0.09822 0.35962 57 1PZ 0.11535 0.05196 -0.02287 -0.17446 0.32362 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02834 -0.05016 -0.02262 0.04489 0.00276 2 1PX 0.03656 0.09623 0.08083 0.02853 -0.19208 3 1PY 0.04078 -0.23737 -0.03057 -0.16044 -0.22119 4 1PZ -0.16145 0.19197 0.06359 0.09632 -0.26347 5 2 C 1S -0.05818 -0.05731 0.01960 -0.07286 0.08065 6 1PX 0.11954 0.20883 -0.10594 -0.10247 0.06851 7 1PY -0.08147 0.28598 0.00213 0.11456 0.26499 8 1PZ -0.02404 0.24678 -0.18124 -0.05571 0.03928 9 3 C 1S -0.00239 0.05704 -0.02051 0.08677 0.06669 10 1PX 0.08830 0.06075 -0.09760 0.02734 -0.13673 11 1PY -0.07356 0.24058 0.01319 -0.07869 0.08466 12 1PZ 0.05954 0.35170 -0.18171 -0.02263 -0.23625 13 4 C 1S -0.00794 0.01973 -0.05440 -0.06015 0.00985 14 1PX 0.07374 -0.08720 0.06340 -0.00205 0.15033 15 1PY 0.23087 0.14875 -0.26755 0.15224 0.17546 16 1PZ -0.07604 -0.08060 0.05558 -0.03506 0.33394 17 5 H 1S -0.07456 0.19902 0.06655 0.14975 -0.14787 18 6 H 1S -0.16426 -0.09943 0.16773 -0.14523 -0.11329 19 7 H 1S -0.03013 -0.28483 0.12006 0.07552 0.18258 20 8 H 1S -0.03170 0.27623 -0.10794 -0.04790 0.19473 21 9 C 1S -0.02943 0.06389 0.03983 0.01768 -0.04794 22 1PX -0.20829 0.15392 0.11818 -0.05718 0.02200 23 1PY 0.04329 -0.19278 -0.03201 0.09036 -0.09061 24 1PZ -0.15762 0.16801 0.14636 -0.00060 -0.09788 25 10 C 1S 0.00135 -0.01614 0.07046 -0.02136 -0.04278 26 1PX -0.06625 -0.09342 0.05973 0.11391 0.08127 27 1PY 0.30187 0.04395 -0.28469 -0.09293 0.06080 28 1PZ 0.07370 -0.05235 -0.04336 0.08577 0.04567 29 11 C 1S 0.00736 0.00820 -0.01623 0.03557 -0.03445 30 1PX 0.16045 -0.20419 -0.12058 0.06083 0.01402 31 1PY -0.19005 0.06459 -0.02450 0.41047 0.23052 32 1PZ 0.08688 -0.11375 -0.11239 0.28385 0.08343 33 12 C 1S 0.00514 -0.01667 0.00598 -0.03883 -0.02538 34 1PX 0.13180 -0.00125 -0.08962 0.27780 -0.20258 35 1PY -0.29825 -0.05379 0.22703 0.10799 -0.02157 36 1PZ -0.01446 -0.01384 0.04674 0.35416 -0.26569 37 13 H 1S -0.16849 0.10078 0.00879 0.27112 0.15717 38 14 H 1S -0.01995 0.09428 0.10285 -0.31298 -0.16076 39 15 H 1S -0.17434 -0.02112 0.11518 -0.22605 0.19414 40 16 H 1S -0.08176 -0.02852 0.08708 0.28991 -0.22510 41 17 S 1S 0.08322 0.01496 0.10243 0.01648 0.02613 42 1PX 0.09767 0.14721 0.24788 0.01319 0.07340 43 1PY -0.22111 -0.01619 -0.22148 -0.05166 -0.07813 44 1PZ 0.22382 0.05500 0.19171 -0.01760 -0.04096 45 1D 0 -0.02786 -0.01573 -0.01901 -0.00639 0.01883 46 1D+1 -0.00696 -0.00168 -0.01656 -0.00019 -0.00072 47 1D-1 0.03849 0.01424 0.04612 0.00329 0.00695 48 1D+2 -0.01768 -0.01380 -0.01102 0.00040 0.02011 49 1D-2 0.04268 0.02790 0.04994 0.00847 0.00593 50 18 O 1S 0.15561 -0.02207 0.11523 0.02898 0.04480 51 1PX 0.18852 0.15502 0.36799 0.03635 0.13895 52 1PY 0.18146 -0.07413 0.10732 0.03685 0.07098 53 1PZ 0.18298 0.09343 0.19441 -0.02587 -0.06798 54 19 O 1S -0.03168 0.06168 0.01910 -0.03925 -0.03518 55 1PX 0.14955 0.02186 0.22515 0.03990 0.08639 56 1PY -0.22468 -0.11550 -0.27620 -0.01802 0.03502 57 1PZ 0.30942 0.03263 0.14434 0.08262 -0.03472 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01883 -0.01852 -0.02197 0.01486 0.01092 2 1PX -0.12859 -0.08672 -0.06706 0.07178 -0.16967 3 1PY -0.04817 0.24687 -0.00839 0.03791 -0.07977 4 1PZ 0.11679 -0.08669 0.19177 0.15004 -0.00707 5 2 C 1S -0.02550 -0.01969 0.01619 0.02539 -0.03157 6 1PX -0.11105 0.07841 -0.32468 -0.11156 -0.00657 7 1PY 0.03396 -0.27564 0.05545 -0.01041 0.07454 8 1PZ -0.02629 0.14714 0.05643 -0.21060 0.20368 9 3 C 1S 0.01260 0.00891 -0.01332 0.02246 -0.02814 10 1PX -0.24332 -0.12229 0.14527 0.00530 0.07922 11 1PY -0.07416 0.29029 0.10663 0.02232 -0.22338 12 1PZ 0.08287 -0.07657 0.01736 0.18327 -0.10286 13 4 C 1S -0.01391 0.02473 -0.02008 0.01444 0.01773 14 1PX -0.23393 0.00028 0.00236 -0.17046 -0.02160 15 1PY 0.03478 -0.27170 -0.10090 -0.00939 0.15156 16 1PZ 0.11083 0.14517 -0.05735 -0.13783 0.06847 17 5 H 1S 0.05072 -0.20160 0.08761 0.12572 -0.03968 18 6 H 1S -0.04407 0.23515 0.07047 0.00464 -0.11683 19 7 H 1S 0.03107 -0.04161 -0.10535 -0.13479 0.14196 20 8 H 1S -0.05401 -0.02147 -0.07537 -0.15497 0.13185 21 9 C 1S -0.03446 0.04449 -0.04350 -0.04804 -0.01398 22 1PX -0.22933 0.12086 -0.19119 0.06835 -0.01547 23 1PY -0.12772 -0.22683 -0.13702 -0.01648 0.26740 24 1PZ 0.12678 0.01675 -0.06591 -0.31433 0.14285 25 10 C 1S -0.01101 -0.05922 -0.01306 0.00028 0.02217 26 1PX -0.04343 -0.19092 -0.05770 0.34484 -0.21438 27 1PY -0.04397 0.19148 -0.08723 0.12230 -0.15465 28 1PZ 0.15220 0.04091 0.38586 -0.00614 -0.05708 29 11 C 1S -0.00682 -0.02525 0.02048 0.02433 0.00176 30 1PX -0.11322 -0.11782 0.01471 0.21321 -0.00323 31 1PY -0.01712 0.25474 -0.02108 0.09308 -0.15158 32 1PZ 0.17756 0.01611 0.16148 -0.03940 -0.06425 33 12 C 1S -0.00616 0.03412 -0.00249 0.00934 -0.02433 34 1PX -0.14119 0.13486 -0.31053 0.06155 -0.05711 35 1PY -0.02571 -0.22116 -0.08556 0.04168 0.05387 36 1PZ -0.02458 0.13631 0.00931 -0.25336 0.17106 37 13 H 1S 0.03398 0.19994 0.01433 0.02380 -0.12618 38 14 H 1S -0.05934 -0.09757 -0.08507 -0.08560 0.11971 39 15 H 1S 0.07623 -0.18521 0.14082 0.09521 -0.04079 40 16 H 1S -0.07521 0.04698 -0.14568 -0.11019 0.09707 41 17 S 1S -0.01806 0.01487 -0.01443 -0.00224 -0.01011 42 1PX -0.15771 0.01983 -0.04150 0.07864 -0.01534 43 1PY 0.09067 0.00146 -0.00761 0.02857 0.04084 44 1PZ 0.23819 0.06401 -0.01600 0.01519 0.00996 45 1D 0 -0.01430 -0.00542 -0.06632 0.03507 -0.00389 46 1D+1 0.03724 0.02820 -0.00001 0.03145 0.06184 47 1D-1 0.10348 0.02700 -0.05094 0.05485 0.05399 48 1D+2 -0.05555 0.03048 0.00579 0.07798 0.08047 49 1D-2 -0.03539 0.04145 0.07987 0.04029 0.08797 50 18 O 1S -0.01743 0.00600 -0.00747 0.00336 0.00089 51 1PX -0.34279 0.16688 0.12728 0.37737 0.36497 52 1PY 0.09736 0.01839 -0.12905 0.05512 0.02986 53 1PZ 0.58563 0.18168 -0.15905 0.21966 0.25667 54 19 O 1S 0.09008 0.00607 -0.03965 0.02416 -0.02294 55 1PX 0.11746 -0.13498 -0.29901 -0.06786 -0.26376 56 1PY 0.00411 0.18025 0.00301 0.32011 0.45034 57 1PZ -0.09738 0.02601 0.45176 -0.23554 0.03822 26 27 28 29 30 O O O O V Eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 -0.03077 1 1 C 1S -0.01957 0.02224 -0.00677 0.00624 0.00453 2 1PX 0.38026 -0.15278 -0.21999 -0.14890 -0.32960 3 1PY -0.06028 0.02461 -0.00761 0.05334 0.03017 4 1PZ -0.20117 0.06958 0.15624 0.08971 0.23393 5 2 C 1S 0.03098 0.01031 -0.02568 -0.04645 0.03441 6 1PX 0.21656 0.10205 0.00618 -0.32075 0.21251 7 1PY 0.02133 -0.02843 -0.00460 -0.00728 0.00241 8 1PZ -0.29979 -0.07032 0.00057 0.33082 -0.20898 9 3 C 1S 0.00253 -0.03746 -0.02465 0.03011 0.04542 10 1PX -0.00901 -0.19582 -0.00242 0.31187 0.38703 11 1PY 0.01170 -0.08180 -0.01145 0.10138 0.11439 12 1PZ 0.02213 0.02830 0.03183 -0.11191 -0.14933 13 4 C 1S -0.02445 -0.00937 0.01363 -0.00399 0.00843 14 1PX 0.22723 -0.28869 -0.29736 0.34798 -0.07858 15 1PY -0.00987 -0.01757 0.00324 -0.01350 -0.00504 16 1PZ -0.13253 0.19335 0.13717 -0.16164 0.01466 17 5 H 1S 0.04566 -0.01664 0.01261 -0.03335 0.01407 18 6 H 1S -0.00040 -0.00065 -0.00585 0.03002 0.02012 19 7 H 1S -0.01792 0.04267 -0.02766 -0.02046 -0.00748 20 8 H 1S -0.04877 -0.00289 -0.01168 0.02063 -0.01358 21 9 C 1S -0.00909 -0.02228 -0.01615 0.02095 -0.00099 22 1PX -0.29951 -0.20370 0.01516 -0.08338 0.14625 23 1PY -0.17626 -0.04552 0.05452 -0.06305 0.05732 24 1PZ 0.24399 0.20363 -0.02232 0.09129 -0.15011 25 10 C 1S 0.01217 0.00002 -0.01491 -0.00264 -0.03656 26 1PX -0.05192 0.22515 -0.07132 0.13657 0.10474 27 1PY -0.03677 0.12865 -0.00485 0.05302 0.09012 28 1PZ 0.12349 -0.28621 0.02066 -0.10026 -0.13087 29 11 C 1S 0.00326 -0.00503 0.00382 0.00726 0.01183 30 1PX -0.26777 -0.24801 0.04982 -0.20663 -0.26178 31 1PY -0.12564 -0.12728 0.00756 -0.11293 -0.14225 32 1PZ 0.28285 0.22837 -0.04369 0.20833 0.26858 33 12 C 1S 0.00911 0.00278 0.00236 -0.00995 0.01641 34 1PX -0.08828 0.32173 -0.04935 0.25293 -0.24056 35 1PY -0.05592 0.14031 -0.03366 0.13830 -0.13746 36 1PZ 0.06617 -0.27244 0.06370 -0.25994 0.23394 37 13 H 1S 0.01165 -0.01027 -0.01418 -0.00170 -0.00376 38 14 H 1S -0.01941 0.00782 0.00906 0.00138 -0.00201 39 15 H 1S 0.00872 -0.01984 -0.01311 0.01405 -0.01243 40 16 H 1S -0.01533 0.01971 0.00787 -0.00752 -0.00084 41 17 S 1S 0.07731 -0.08659 0.44587 0.16650 -0.03222 42 1PX 0.00732 -0.07388 0.12425 0.15793 -0.23781 43 1PY 0.01402 0.04304 -0.13944 -0.07876 0.06219 44 1PZ 0.04214 0.05579 0.25370 -0.12200 -0.08093 45 1D 0 0.07786 -0.04278 0.11478 0.02347 0.03151 46 1D+1 -0.01018 -0.01820 -0.05332 0.02125 -0.03513 47 1D-1 -0.03034 -0.05031 -0.11239 0.02885 0.03871 48 1D+2 0.09220 0.00121 0.16221 0.03627 -0.02209 49 1D-2 -0.03752 0.07820 -0.18829 -0.08818 0.01162 50 18 O 1S 0.00853 -0.00700 0.02567 -0.00384 -0.00489 51 1PX 0.14816 0.16952 -0.05922 -0.12304 0.14662 52 1PY 0.10292 -0.14953 0.38217 0.18993 -0.00911 53 1PZ -0.11996 -0.19602 -0.28055 0.15903 0.02609 54 19 O 1S 0.01593 0.05195 0.01685 -0.07104 -0.07898 55 1PX -0.14081 -0.16407 -0.32388 -0.02340 0.22384 56 1PY 0.19376 -0.04146 -0.14000 0.01646 -0.08668 57 1PZ -0.29012 0.26718 -0.22711 -0.11359 -0.12199 31 32 33 34 35 V V V V V Eigenvalues -- -0.01505 0.02235 0.02839 0.04469 0.08418 1 1 C 1S 0.00383 0.00678 0.01460 0.04646 -0.01437 2 1PX 0.17016 -0.06097 0.32943 -0.26547 0.23645 3 1PY 0.01590 -0.00094 -0.00052 0.04184 0.03305 4 1PZ -0.10365 0.02949 -0.22455 0.15663 -0.11152 5 2 C 1S 0.04899 -0.02277 -0.06791 0.01126 -0.06487 6 1PX 0.13945 -0.08554 -0.27822 0.07661 -0.16294 7 1PY 0.00352 0.00636 -0.01298 0.01457 -0.00378 8 1PZ -0.14997 0.07233 0.30882 -0.07947 0.21404 9 3 C 1S 0.01007 -0.00881 -0.04211 -0.02864 0.04265 10 1PX 0.11985 -0.11811 -0.29097 -0.28246 0.28514 11 1PY 0.04873 -0.04055 -0.07943 -0.10837 0.11162 12 1PZ -0.05657 0.04037 0.10684 0.12845 -0.10052 13 4 C 1S 0.01434 0.01217 0.02157 -0.03426 0.01235 14 1PX -0.30609 0.12606 -0.05458 0.35526 -0.22776 15 1PY -0.00353 0.01402 0.01602 -0.00996 0.00491 16 1PZ 0.15984 -0.09650 0.02646 -0.16172 0.17101 17 5 H 1S 0.01341 -0.00747 -0.02408 -0.01982 -0.01667 18 6 H 1S 0.00389 -0.00994 -0.02330 0.00280 0.01751 19 7 H 1S -0.00140 0.00309 -0.01403 -0.01216 0.03219 20 8 H 1S 0.00845 -0.01036 0.00873 0.00358 -0.01359 21 9 C 1S -0.02360 0.01139 0.00109 0.01016 -0.01817 22 1PX 0.06512 0.17897 0.24301 -0.18059 -0.27427 23 1PY 0.07919 0.07653 0.12393 -0.12028 -0.08830 24 1PZ -0.06576 -0.16523 -0.23452 0.15797 0.28998 25 10 C 1S 0.03186 0.00921 0.02808 0.00763 0.01587 26 1PX 0.08548 0.11708 0.18498 0.29433 0.32279 27 1PY -0.00274 0.05185 0.06092 0.13873 0.13154 28 1PZ -0.01882 -0.11567 -0.14195 -0.32240 -0.21985 29 11 C 1S 0.01142 -0.00516 -0.00778 -0.01238 0.01641 30 1PX -0.10294 -0.17882 -0.24034 0.14071 0.19116 31 1PY -0.06517 -0.08403 -0.11287 0.08164 0.08236 32 1PZ 0.12001 0.16370 0.21948 -0.15552 -0.15306 33 12 C 1S -0.00014 -0.00293 -0.01622 0.00512 -0.01022 34 1PX -0.07868 -0.12939 -0.17839 -0.27164 -0.18752 35 1PY -0.03479 -0.05508 -0.06056 -0.13437 -0.07134 36 1PZ 0.07334 0.12325 0.16687 0.25922 0.18182 37 13 H 1S -0.00986 0.00415 0.00387 0.01034 -0.01445 38 14 H 1S 0.00354 -0.00188 -0.00266 -0.00542 0.01122 39 15 H 1S 0.00786 0.00052 0.01047 -0.00642 0.01307 40 16 H 1S -0.00335 -0.00014 -0.00413 0.00438 -0.01350 41 17 S 1S -0.04971 -0.14191 0.12266 0.02403 -0.01199 42 1PX 0.53293 0.29431 -0.18820 0.15867 -0.15682 43 1PY -0.17367 -0.24547 0.16382 0.10931 -0.27237 44 1PZ -0.42129 0.52557 -0.10325 -0.17940 0.09145 45 1D 0 -0.05773 -0.04585 0.01116 -0.00269 -0.04047 46 1D+1 0.01464 0.10244 -0.03628 -0.01003 -0.01122 47 1D-1 0.02460 -0.02040 -0.01900 0.01375 -0.05216 48 1D+2 -0.00577 -0.10119 0.07519 0.07969 -0.10675 49 1D-2 -0.03704 0.07224 -0.04459 -0.03242 0.00149 50 18 O 1S 0.01038 0.09087 -0.05517 -0.04673 0.08248 51 1PX -0.28781 -0.21450 0.13654 -0.03520 0.02459 52 1PY 0.04083 -0.22591 0.12894 0.11058 -0.15410 53 1PZ 0.21222 -0.20564 0.03510 0.05617 0.00557 54 19 O 1S -0.01564 0.10147 -0.00280 0.04183 -0.07405 55 1PX -0.20414 0.05706 -0.07595 -0.12914 0.01477 56 1PY 0.07904 0.33099 -0.19730 -0.03338 0.02198 57 1PZ 0.17888 -0.02631 0.03019 0.13228 -0.16060 36 37 38 39 40 V V V V V Eigenvalues -- 0.10159 0.13393 0.13873 0.15207 0.16633 1 1 C 1S 0.00093 0.00210 -0.00943 0.10610 -0.10755 2 1PX 0.12178 0.00367 0.01825 -0.05789 0.21979 3 1PY 0.03281 0.14198 0.03475 0.05450 0.41872 4 1PZ -0.04984 -0.00561 0.13540 -0.20034 0.29038 5 2 C 1S -0.03143 0.10464 -0.08699 0.13811 0.00494 6 1PX -0.03695 -0.17069 0.23601 -0.27641 -0.05005 7 1PY -0.00649 0.21457 -0.06709 0.24617 0.30883 8 1PZ 0.07054 -0.14759 0.13481 -0.19338 -0.06278 9 3 C 1S 0.03312 0.24533 -0.01130 -0.25996 0.01608 10 1PX 0.23458 -0.18514 -0.00390 0.09499 0.12006 11 1PY 0.07467 0.45348 -0.06229 -0.24893 -0.18493 12 1PZ -0.08567 0.04438 0.14940 -0.09043 0.24822 13 4 C 1S 0.01792 -0.00777 -0.00212 -0.03316 0.09911 14 1PX -0.12775 0.04542 0.11590 -0.12993 0.24005 15 1PY 0.01173 0.07701 0.00467 -0.06399 0.14497 16 1PZ 0.09683 -0.01896 0.12292 -0.14443 0.47579 17 5 H 1S -0.01061 0.09438 -0.11816 0.15426 -0.04963 18 6 H 1S 0.01204 0.15088 -0.00753 -0.04996 0.04953 19 7 H 1S 0.04496 0.02579 0.14287 0.04353 0.15372 20 8 H 1S -0.02952 -0.03793 -0.16353 0.02347 -0.14173 21 9 C 1S 0.01044 -0.12958 0.23478 0.39682 -0.01350 22 1PX -0.05831 -0.13032 0.27145 0.17185 0.04585 23 1PY -0.02457 0.52371 0.21960 -0.14337 -0.15689 24 1PZ 0.09717 0.11585 0.33511 0.14390 -0.09327 25 10 C 1S 0.00454 -0.18172 -0.13347 -0.39615 -0.00496 26 1PX 0.09184 -0.12950 0.35721 -0.12415 -0.18051 27 1PY 0.02950 0.26741 0.11600 0.31480 0.03144 28 1PZ -0.01379 -0.00060 0.48180 -0.01488 -0.12182 29 11 C 1S 0.01130 -0.03958 0.02580 -0.09215 0.02209 30 1PX 0.05467 -0.06722 0.07431 -0.03498 0.01150 31 1PY 0.01678 0.10826 0.00668 0.02543 -0.05314 32 1PZ -0.02878 -0.00397 0.10721 -0.03956 0.00969 33 12 C 1S -0.00584 -0.05303 0.01827 0.05172 -0.01870 34 1PX -0.03517 -0.04822 0.07266 -0.01301 -0.02794 35 1PY -0.00952 0.12022 0.00916 -0.01308 0.03996 36 1PZ 0.03866 0.00881 0.05616 0.00002 -0.03250 37 13 H 1S -0.00524 -0.16849 -0.03512 0.06208 0.05473 38 14 H 1S 0.00803 0.11399 0.14668 0.05955 -0.05230 39 15 H 1S 0.01226 -0.07272 0.12801 -0.07271 -0.06559 40 16 H 1S -0.01141 -0.00787 -0.17247 -0.04766 0.05112 41 17 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00126 42 1PX 0.26292 0.00279 -0.01669 0.00923 -0.00174 43 1PY 0.59716 0.01175 -0.02210 -0.00487 -0.01684 44 1PZ 0.21670 -0.00401 -0.01277 -0.00803 -0.00218 45 1D 0 0.10766 0.00463 -0.00165 -0.00453 -0.00195 46 1D+1 0.14304 -0.00725 -0.00770 -0.00543 -0.00475 47 1D-1 0.18718 0.00772 -0.01527 -0.00170 -0.00453 48 1D+2 0.15945 -0.00055 -0.00397 0.00458 -0.00162 49 1D-2 0.07284 -0.00122 -0.00831 0.00266 -0.00748 50 18 O 1S -0.15638 -0.00309 0.00563 0.00033 0.00473 51 1PX -0.03273 0.00152 0.00518 -0.00389 -0.00033 52 1PY 0.25290 0.00433 -0.00866 0.00025 -0.00810 53 1PZ -0.18613 -0.00107 0.00956 0.00262 0.00346 54 19 O 1S 0.14027 0.00261 -0.00235 -0.00069 -0.00073 55 1PX 0.27709 0.01464 -0.02320 -0.01429 -0.01130 56 1PY 0.11870 -0.00796 -0.01030 0.00438 0.00334 57 1PZ 0.20004 -0.00118 -0.00530 0.00783 -0.00601 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19593 0.20803 0.20986 1 1 C 1S 0.16244 0.51335 0.06478 -0.25022 0.18002 2 1PX -0.03432 -0.02112 0.13115 -0.04779 0.08837 3 1PY 0.39975 0.08317 -0.13781 -0.03294 -0.21979 4 1PZ -0.03856 -0.08068 0.21329 -0.03715 0.15712 5 2 C 1S -0.32414 -0.21968 0.17056 0.21945 0.00690 6 1PX 0.19866 0.04056 0.05964 0.06717 -0.06626 7 1PY 0.29074 0.28750 0.01155 -0.09047 -0.09279 8 1PZ 0.09325 -0.02469 0.07595 0.10016 -0.08960 9 3 C 1S -0.30301 0.30019 0.05096 0.05145 -0.29593 10 1PX -0.12413 0.04418 0.00545 -0.07702 0.06860 11 1PY 0.13662 -0.17466 -0.08885 -0.05476 0.23493 12 1PZ -0.27968 0.01845 -0.13391 -0.20520 0.24382 13 4 C 1S 0.20774 -0.31180 0.16059 0.18477 0.00169 14 1PX -0.11537 -0.03829 -0.00075 0.02902 -0.07686 15 1PY 0.28951 -0.26102 -0.03043 -0.00531 -0.01361 16 1PZ -0.26179 0.00229 0.02375 0.02335 -0.16570 17 5 H 1S 0.10637 -0.29716 -0.30485 0.20819 -0.34372 18 6 H 1S 0.16709 0.01343 -0.16975 -0.15908 -0.00870 19 7 H 1S 0.04860 -0.30264 -0.17672 -0.22392 0.49864 20 8 H 1S -0.07337 0.02723 -0.22731 -0.21662 0.13489 21 9 C 1S 0.05497 -0.08460 0.37195 -0.10143 -0.04419 22 1PX -0.05684 0.06752 -0.28406 0.13236 0.01695 23 1PY -0.04342 -0.02649 0.11971 -0.08232 -0.04699 24 1PZ -0.05608 0.03905 -0.21361 0.11759 -0.01084 25 10 C 1S 0.19524 0.14922 0.05289 0.26580 0.16674 26 1PX 0.07148 -0.05908 0.00834 -0.11373 -0.09059 27 1PY -0.06015 0.11021 0.07733 0.36739 0.23019 28 1PZ 0.10315 0.04329 0.04704 0.04465 0.02120 29 11 C 1S -0.06011 0.07696 -0.22723 0.06379 0.01195 30 1PX -0.05153 0.07395 -0.36278 0.15198 0.02614 31 1PY -0.01773 -0.04317 0.17032 -0.17740 -0.12384 32 1PZ -0.07108 0.05806 -0.29335 0.05612 -0.03419 33 12 C 1S -0.08181 -0.11701 -0.02678 -0.17077 -0.11650 34 1PX 0.02821 -0.03187 -0.01376 -0.10395 -0.10256 35 1PY 0.07880 0.17649 0.09618 0.41603 0.25644 36 1PZ 0.04581 0.03706 0.03236 0.10506 0.02028 37 13 H 1S 0.06028 0.00214 -0.08665 0.17149 0.12535 38 14 H 1S -0.05376 -0.00091 -0.07668 -0.04672 -0.10756 39 15 H 1S 0.09137 0.00369 -0.00826 -0.09966 -0.10377 40 16 H 1S -0.03680 -0.02066 -0.04412 -0.10111 -0.01029 41 17 S 1S 0.00657 0.00231 0.00274 0.00132 0.00023 42 1PX -0.01658 -0.00800 0.00029 0.00243 0.00295 43 1PY -0.01056 -0.00562 -0.00317 0.00264 -0.00333 44 1PZ 0.00272 0.01296 -0.00319 -0.00746 -0.00810 45 1D 0 -0.00850 0.00303 0.00366 0.00586 -0.00357 46 1D+1 0.00173 0.01023 0.00300 0.00028 -0.00967 47 1D-1 -0.00592 0.00916 0.00556 0.00203 -0.00901 48 1D+2 -0.00729 -0.01096 -0.00577 -0.00440 0.00519 49 1D-2 -0.00422 0.00037 0.00384 0.00455 -0.00432 50 18 O 1S 0.00164 0.00128 0.00048 -0.00084 0.00054 51 1PX 0.00684 0.00319 -0.00203 -0.00205 -0.00121 52 1PY -0.00064 -0.00224 0.00044 0.00278 -0.00024 53 1PZ -0.00201 -0.00749 0.00138 0.00365 0.00509 54 19 O 1S -0.00322 -0.00155 0.00046 0.00094 -0.00235 55 1PX -0.01575 0.00885 -0.00460 -0.00172 -0.00689 56 1PY -0.01003 0.00515 0.00373 -0.00070 -0.00375 57 1PZ 0.00537 -0.00921 0.00732 0.00656 0.00336 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21974 0.22278 0.22700 1 1 C 1S -0.12118 -0.06194 -0.07430 -0.05254 -0.05378 2 1PX -0.15702 -0.07494 0.12823 0.08977 -0.04028 3 1PY 0.11708 0.09072 0.02613 -0.02151 -0.16179 4 1PZ -0.23557 -0.09981 0.20388 0.14057 -0.06099 5 2 C 1S -0.16228 -0.14113 -0.18597 -0.10868 0.10284 6 1PX 0.00224 0.04505 -0.19255 -0.09717 0.06715 7 1PY -0.11410 -0.08340 -0.20924 -0.14176 -0.08117 8 1PZ -0.04014 -0.00039 -0.26101 -0.13134 0.09647 9 3 C 1S 0.10198 -0.07970 0.04154 0.01354 0.02852 10 1PX 0.11415 0.07404 -0.04522 -0.06648 0.05646 11 1PY -0.05152 -0.06549 -0.07385 -0.10955 -0.14718 12 1PZ 0.25811 0.10171 -0.15738 -0.18725 0.04873 13 4 C 1S -0.21527 0.00002 0.11863 -0.00151 -0.38420 14 1PX 0.06189 0.01950 0.03961 0.00692 -0.02381 15 1PY -0.12497 -0.09524 0.15697 0.26669 0.35136 16 1PZ 0.13966 0.03864 0.07833 0.02294 0.02076 17 5 H 1S 0.33112 0.16396 -0.11729 -0.09502 0.02051 18 6 H 1S 0.04027 -0.09503 0.05172 0.23775 0.57915 19 7 H 1S 0.12084 0.11175 -0.18292 -0.17765 -0.04457 20 8 H 1S 0.20301 0.12757 0.46951 0.26513 -0.11759 21 9 C 1S 0.16366 0.06899 0.04043 0.03836 0.12069 22 1PX -0.14702 -0.03842 -0.03833 0.13343 -0.05846 23 1PY 0.12386 -0.16449 -0.00283 -0.01665 -0.00859 24 1PZ -0.11767 -0.13517 -0.03186 0.13850 -0.08025 25 10 C 1S 0.12415 0.23994 0.03264 -0.05778 0.08266 26 1PX 0.03318 0.01333 -0.04149 0.06459 0.03657 27 1PY 0.09177 0.08408 0.10502 0.03685 0.07357 28 1PZ 0.08207 0.06461 0.00378 0.08035 0.06451 29 11 C 1S -0.03895 0.03084 -0.27222 0.39433 -0.23993 30 1PX -0.22155 -0.07677 0.09869 -0.12166 0.01097 31 1PY -0.13497 0.48745 0.03205 -0.00475 -0.00695 32 1PZ -0.29072 0.17773 0.11804 -0.13432 0.01379 33 12 C 1S -0.08334 -0.03388 -0.11451 0.19040 -0.08589 34 1PX 0.10732 -0.15901 0.15304 -0.11559 -0.16347 35 1PY 0.12351 0.23125 0.04381 0.10997 0.05265 36 1PZ 0.17496 -0.05420 0.18503 -0.06726 -0.14125 37 13 H 1S 0.09135 -0.47140 0.16976 -0.27414 0.17890 38 14 H 1S -0.32223 0.32339 0.31997 -0.39285 0.17018 39 15 H 1S 0.17679 -0.18637 0.24228 -0.26528 -0.15091 40 16 H 1S -0.18646 0.01633 -0.14825 -0.10487 0.20479 41 17 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 42 1PX -0.00307 -0.00321 -0.00018 0.00057 0.00218 43 1PY 0.00198 -0.00069 0.00315 0.00255 0.00021 44 1PZ 0.00471 0.00169 0.00459 0.00254 -0.00286 45 1D 0 0.00621 -0.00021 -0.00427 -0.00388 0.00905 46 1D+1 0.00682 0.00544 0.00131 0.00131 0.00426 47 1D-1 -0.00663 -0.00697 0.00085 -0.00127 -0.00507 48 1D+2 0.00066 0.00026 0.00255 0.00478 0.00022 49 1D-2 0.00066 -0.00073 0.00701 0.00314 0.00240 50 18 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 51 1PX 0.00119 0.00083 0.00007 -0.00079 -0.00183 52 1PY -0.00143 -0.00004 0.00109 0.00079 -0.00078 53 1PZ -0.00121 0.00002 -0.00423 -0.00196 0.00322 54 19 O 1S -0.00002 -0.00044 0.00133 0.00166 -0.00104 55 1PX 0.00411 -0.00372 0.00358 -0.00027 -0.00021 56 1PY 0.00517 0.00112 0.00088 0.00059 0.00582 57 1PZ -0.00888 -0.00131 -0.00092 0.00012 -0.00277 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27505 0.28504 0.29044 1 1 C 1S -0.02117 0.03326 -0.00250 0.00323 -0.00011 2 1PX -0.00172 -0.01363 -0.00374 0.00150 -0.00509 3 1PY 0.14190 0.05752 -0.00048 0.00411 -0.00179 4 1PZ 0.00936 -0.02713 0.00106 0.00197 0.00773 5 2 C 1S -0.21701 -0.08034 0.00046 -0.01588 0.01945 6 1PX -0.01170 0.03175 0.00551 -0.02390 0.01813 7 1PY -0.07475 0.03341 -0.00171 0.00498 0.00654 8 1PZ -0.08052 0.02376 0.00119 0.01864 -0.03391 9 3 C 1S 0.06100 0.04092 -0.00899 -0.00529 -0.00685 10 1PX -0.02517 0.00334 -0.01619 -0.00978 -0.01259 11 1PY 0.02000 0.04010 -0.00621 -0.00181 0.00301 12 1PZ -0.03825 0.03305 0.02110 0.00226 0.00974 13 4 C 1S 0.16181 0.00788 -0.00413 0.00364 0.00137 14 1PX 0.03966 0.00725 0.00677 0.00262 0.00206 15 1PY -0.15600 -0.07099 0.00105 -0.00088 0.00006 16 1PZ 0.04948 0.01093 -0.00011 -0.00219 -0.00139 17 5 H 1S 0.05734 0.01752 0.00217 -0.00241 -0.00193 18 6 H 1S -0.25044 -0.06140 0.00277 -0.00297 -0.00117 19 7 H 1S -0.05830 0.00402 0.00233 0.00138 0.00171 20 8 H 1S 0.21818 0.03072 -0.00145 0.00390 -0.00163 21 9 C 1S 0.09443 -0.01336 0.00049 -0.00077 -0.00333 22 1PX -0.02142 -0.09198 0.00083 0.00289 0.00281 23 1PY 0.14177 0.07157 0.00035 -0.00035 0.00098 24 1PZ 0.05469 -0.06288 -0.00101 -0.00036 0.00125 25 10 C 1S -0.01374 -0.02572 0.00135 0.00213 -0.00534 26 1PX 0.15775 0.07143 0.00101 0.01222 0.00089 27 1PY 0.03326 -0.20896 -0.00050 -0.00361 -0.00013 28 1PZ 0.18907 -0.01946 0.00129 -0.00906 -0.00654 29 11 C 1S -0.12874 -0.23336 0.00029 0.00106 0.00213 30 1PX -0.00448 0.06337 -0.00093 0.00050 0.00106 31 1PY -0.14810 -0.08666 0.00020 -0.00023 -0.00118 32 1PZ -0.08239 0.02310 -0.00015 0.00124 0.00144 33 12 C 1S -0.13851 0.53332 0.00029 0.00372 0.00179 34 1PX -0.30172 -0.07319 -0.00068 -0.00288 -0.00006 35 1PY -0.08961 0.19302 0.00065 -0.00290 -0.00417 36 1PZ -0.36093 0.00904 -0.00003 0.00152 0.00193 37 13 H 1S 0.21804 0.27067 -0.00047 -0.00017 -0.00036 38 14 H 1S -0.03663 0.13894 -0.00065 -0.00002 -0.00066 39 15 H 1S -0.24200 -0.49192 -0.00077 -0.00175 0.00093 40 16 H 1S 0.49641 -0.41835 -0.00034 -0.00121 -0.00015 41 17 S 1S 0.00038 0.00052 0.11568 -0.00104 0.06753 42 1PX -0.00551 -0.00216 0.00460 0.03518 -0.02575 43 1PY 0.00101 0.00117 0.00329 -0.01121 0.01405 44 1PZ 0.00623 0.00424 -0.01821 -0.02121 -0.06727 45 1D 0 -0.00302 -0.00234 -0.40025 0.79322 -0.00659 46 1D+1 0.00520 0.00539 -0.19954 -0.29396 0.81996 47 1D-1 0.00036 0.00328 0.43107 -0.17709 -0.36524 48 1D+2 -0.00278 -0.00058 -0.26041 -0.21995 -0.20928 49 1D-2 0.00132 -0.00323 0.64469 0.43594 0.31335 50 18 O 1S -0.00071 0.00011 -0.06418 0.00169 -0.04118 51 1PX 0.00312 0.00034 -0.06461 -0.06325 0.00618 52 1PY 0.00038 0.00015 0.19460 0.01626 0.11783 53 1PZ -0.00465 -0.00192 -0.11898 0.06366 0.01584 54 19 O 1S 0.00095 -0.00002 -0.06118 0.00311 -0.04731 55 1PX 0.00192 0.00266 -0.13473 -0.03281 -0.04580 56 1PY -0.00177 -0.00081 -0.06045 0.00982 -0.11888 57 1PZ -0.00189 -0.00189 -0.17356 0.03960 -0.07418 56 57 V V Eigenvalues -- 0.29772 0.32660 1 1 C 1S 0.00392 -0.00084 2 1PX -0.00140 0.00087 3 1PY 0.00338 0.00055 4 1PZ 0.00162 -0.00050 5 2 C 1S -0.00573 -0.00152 6 1PX 0.00026 -0.00085 7 1PY 0.01062 -0.00034 8 1PZ 0.01540 0.00164 9 3 C 1S 0.01719 -0.01428 10 1PX 0.02818 -0.02758 11 1PY 0.00996 -0.00317 12 1PZ -0.01592 0.01315 13 4 C 1S 0.00096 -0.00022 14 1PX -0.00241 0.00036 15 1PY -0.00317 -0.00030 16 1PZ 0.00167 -0.00040 17 5 H 1S -0.00174 0.00026 18 6 H 1S -0.00198 -0.00091 19 7 H 1S -0.00506 0.00006 20 8 H 1S -0.00532 0.00064 21 9 C 1S -0.00076 -0.00071 22 1PX -0.00310 0.00114 23 1PY 0.00115 0.00069 24 1PZ -0.00014 -0.00085 25 10 C 1S 0.00234 0.00056 26 1PX -0.00092 -0.00003 27 1PY -0.00003 0.00184 28 1PZ 0.00244 0.00101 29 11 C 1S -0.00129 0.00009 30 1PX 0.00004 -0.00008 31 1PY -0.00046 0.00021 32 1PZ -0.00010 0.00014 33 12 C 1S -0.00079 -0.00111 34 1PX -0.00067 0.00058 35 1PY 0.00194 0.00054 36 1PZ -0.00042 -0.00046 37 13 H 1S 0.00092 -0.00019 38 14 H 1S 0.00079 -0.00014 39 15 H 1S -0.00080 0.00059 40 16 H 1S -0.00016 0.00082 41 17 S 1S -0.02883 -0.02097 42 1PX 0.00626 -0.08267 43 1PY -0.01390 -0.19708 44 1PZ 0.01386 -0.03228 45 1D 0 -0.24834 0.30919 46 1D+1 -0.20792 0.32993 47 1D-1 -0.50378 0.55535 48 1D+2 0.64837 0.54577 49 1D-2 0.41869 0.16137 50 18 O 1S 0.01954 0.10658 51 1PX -0.11301 -0.08688 52 1PY -0.01903 -0.23162 53 1PZ 0.09247 -0.02850 54 19 O 1S 0.01526 -0.07296 55 1PX 0.13446 -0.08436 56 1PY 0.00317 -0.16522 57 1PZ -0.04463 -0.04245 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.02176 0.94280 3 1PY -0.03360 -0.02744 0.97482 4 1PZ 0.05852 0.06800 -0.02357 0.98002 5 2 C 1S 0.29602 0.05269 0.49199 -0.08431 1.12057 6 1PX -0.03672 0.47353 -0.06181 -0.25391 0.06161 7 1PY -0.49039 -0.02376 -0.62866 0.06146 0.04144 8 1PZ 0.04752 -0.34410 0.09801 0.34732 0.01001 9 3 C 1S 0.00320 0.01749 -0.00394 -0.00728 -0.02762 10 1PX 0.00469 0.05679 0.00635 -0.05583 -0.03948 11 1PY -0.00181 0.00961 0.00587 -0.03108 -0.01705 12 1PZ -0.00878 -0.00426 0.01303 0.02590 0.00071 13 4 C 1S 0.28481 -0.23935 -0.26116 -0.33555 0.00074 14 1PX 0.18662 0.32246 -0.17251 -0.43259 -0.00564 15 1PY 0.27031 -0.19040 -0.12322 -0.27472 -0.01059 16 1PZ 0.36158 -0.45948 -0.30335 -0.16419 -0.00045 17 5 H 1S 0.57055 0.39629 -0.36557 0.59042 -0.02202 18 6 H 1S -0.01478 0.01744 0.00208 0.00318 0.03948 19 7 H 1S 0.04486 -0.03818 -0.03204 -0.04143 0.01083 20 8 H 1S -0.01357 -0.01395 -0.00947 0.01673 0.56478 21 9 C 1S -0.02153 0.01865 -0.00195 0.00516 -0.01360 22 1PX -0.01033 -0.01544 0.00675 0.02210 -0.00842 23 1PY 0.01083 -0.05245 -0.01010 0.01784 -0.01191 24 1PZ -0.00937 0.01054 -0.01404 -0.00909 -0.01301 25 10 C 1S -0.00180 -0.00977 -0.01131 0.01789 0.26601 26 1PX -0.00388 -0.01127 -0.02280 0.02555 0.33583 27 1PY 0.00131 0.03012 0.00218 -0.01116 -0.21771 28 1PZ 0.00060 -0.00760 -0.00178 0.00766 0.23280 29 11 C 1S 0.00387 -0.00171 0.00166 -0.00079 0.01853 30 1PX 0.00641 -0.01862 0.00195 0.01107 0.02734 31 1PY -0.00166 -0.00481 0.00074 0.00620 -0.00213 32 1PZ 0.00396 0.01224 -0.00055 -0.01418 0.01013 33 12 C 1S 0.01985 0.01591 0.02845 -0.01493 -0.01837 34 1PX 0.02967 -0.08098 0.04643 0.05240 -0.03109 35 1PY -0.01220 -0.06745 -0.01488 0.04687 0.01158 36 1PZ -0.02095 0.09051 -0.03753 -0.05741 -0.00853 37 13 H 1S -0.00202 0.00552 0.00098 -0.00055 0.00503 38 14 H 1S -0.00127 -0.00340 -0.00180 0.00184 -0.00817 39 15 H 1S -0.00603 -0.00991 -0.00933 0.00943 0.05530 40 16 H 1S 0.00392 0.00101 0.00501 -0.00313 -0.01958 41 17 S 1S -0.00804 -0.07887 0.00015 0.05525 0.01507 42 1PX -0.01045 -0.08487 -0.00195 0.06543 -0.07999 43 1PY -0.00971 0.01171 -0.00910 0.00082 0.01050 44 1PZ 0.00700 0.03302 0.00450 -0.02070 0.10933 45 1D 0 0.00001 0.01679 -0.00015 -0.01111 0.01643 46 1D+1 -0.00135 -0.01382 -0.00244 0.01219 -0.02086 47 1D-1 -0.00283 0.01037 -0.00544 -0.00716 -0.00838 48 1D+2 -0.00552 -0.02375 -0.00270 0.01913 0.00595 49 1D-2 0.00485 0.03206 0.00373 -0.02482 0.00709 50 18 O 1S 0.00540 0.01206 0.00389 -0.01091 0.00262 51 1PX -0.00010 0.05688 -0.00445 -0.04043 0.03643 52 1PY -0.01368 -0.05647 -0.00869 0.04312 -0.01262 53 1PZ 0.00109 -0.03299 0.00246 0.01945 -0.04791 54 19 O 1S -0.00324 -0.01062 -0.00106 0.01123 0.00871 55 1PX 0.01048 0.13567 -0.00241 -0.10116 0.01719 56 1PY 0.00458 0.02842 0.00352 -0.01730 -0.00408 57 1PZ -0.01583 -0.07036 -0.00405 0.05219 -0.02670 6 7 8 9 10 6 1PX 1.08886 7 1PY 0.02642 1.02310 8 1PZ -0.03471 0.03542 1.11325 9 3 C 1S -0.01508 0.01033 0.03402 1.12765 10 1PX -0.20460 0.01351 0.19671 -0.04637 0.80897 11 1PY -0.04383 -0.01540 0.06361 -0.03413 -0.03047 12 1PZ 0.07450 0.01037 -0.07516 -0.04652 0.09329 13 4 C 1S 0.00745 0.00958 0.00613 0.29439 0.16692 14 1PX -0.06198 0.01517 0.06321 -0.14789 0.48985 15 1PY 0.00537 0.02470 -0.01666 0.24746 0.15108 16 1PZ 0.04240 0.02132 -0.02325 -0.41320 -0.45097 17 5 H 1S 0.00294 0.02562 -0.00204 0.04056 0.00269 18 6 H 1S -0.01812 -0.06034 0.01926 -0.01773 -0.01060 19 7 H 1S 0.00404 -0.00242 -0.00824 0.57151 -0.22611 20 8 H 1S 0.40255 0.43901 0.53222 0.01159 0.01584 21 9 C 1S 0.01723 -0.00731 0.02656 0.26428 -0.13753 22 1PX 0.01045 -0.01211 0.01136 0.17141 0.10797 23 1PY 0.02338 0.00015 0.02425 -0.42966 0.26658 24 1PZ 0.02315 -0.01171 0.01826 -0.05107 -0.04554 25 10 C 1S -0.33028 0.21590 -0.26800 -0.01025 0.01460 26 1PX -0.20936 0.26359 -0.36974 0.00861 0.01136 27 1PY 0.27324 -0.07646 0.17237 0.00850 -0.02405 28 1PZ -0.35484 0.17367 -0.04319 0.01222 -0.00885 29 11 C 1S -0.02881 0.01377 -0.01412 -0.01911 0.00186 30 1PX 0.00167 0.01349 -0.04659 -0.00934 0.02685 31 1PY 0.02831 -0.00627 -0.01323 0.03279 0.02158 32 1PZ -0.05267 0.01555 0.01919 -0.00109 -0.03195 33 12 C 1S 0.00256 -0.01546 -0.00032 0.01876 -0.01789 34 1PX -0.01693 -0.01421 0.04671 0.01127 0.04186 35 1PY -0.02843 0.00660 -0.00913 -0.02272 0.04920 36 1PZ 0.02545 0.00506 -0.02715 -0.01480 -0.04151 37 13 H 1S -0.00276 0.00196 -0.00693 0.05666 -0.02088 38 14 H 1S 0.00978 -0.00503 0.01044 -0.02032 0.00550 39 15 H 1S -0.04936 0.04071 -0.03980 0.00500 0.00415 40 16 H 1S 0.01684 -0.01040 0.01288 -0.00780 0.00354 41 17 S 1S 0.05290 0.00028 -0.07186 0.02225 0.10859 42 1PX -0.13441 -0.00698 0.19635 0.00295 0.06418 43 1PY 0.02436 0.02749 -0.03059 -0.02203 -0.03389 44 1PZ 0.25974 0.00111 -0.27040 -0.03324 -0.03271 45 1D 0 0.03702 0.00301 -0.03082 -0.00239 -0.01184 46 1D+1 -0.03036 -0.00047 0.04920 0.00123 -0.00329 47 1D-1 -0.03226 0.01148 0.03517 0.00105 -0.03533 48 1D+2 0.01248 0.00452 -0.02587 0.00203 0.04260 49 1D-2 0.01372 -0.00544 -0.01025 -0.00400 -0.03796 50 18 O 1S 0.00463 -0.00613 -0.00503 0.00093 -0.01025 51 1PX 0.05897 0.00721 -0.08550 -0.00319 -0.03329 52 1PY -0.02335 0.00833 0.02051 0.00765 0.05310 53 1PZ -0.10687 -0.00262 0.10609 0.01148 0.00508 54 19 O 1S 0.03946 0.00194 -0.03313 -0.00037 0.08091 55 1PX -0.01038 0.01170 0.00878 -0.09428 -0.37810 56 1PY -0.00497 -0.00331 0.02539 -0.03046 -0.09878 57 1PZ -0.03372 -0.00086 0.04403 0.03048 0.13330 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.05967 0.98537 13 4 C 1S -0.22779 0.40211 1.10374 14 1PX 0.25819 -0.42723 -0.01117 1.13450 15 1PY -0.04552 0.26675 -0.07374 -0.00859 1.08362 16 1PZ 0.22255 -0.27559 0.00982 -0.06321 -0.00090 17 5 H 1S -0.03270 0.05707 -0.01923 -0.00803 -0.01305 18 6 H 1S -0.00647 -0.00901 0.57446 0.05270 -0.79000 19 7 H 1S -0.40278 -0.64969 -0.02076 0.00992 -0.01400 20 8 H 1S 0.00579 -0.00127 0.04527 0.02960 0.03780 21 9 C 1S 0.45197 0.04960 -0.00492 0.01439 -0.01993 22 1PX 0.28830 -0.02808 -0.00362 0.01193 -0.01330 23 1PY -0.56453 -0.09057 0.00903 -0.00519 0.02477 24 1PZ -0.09709 0.11726 0.00176 -0.01470 0.01898 25 10 C 1S -0.02070 -0.01115 -0.02038 0.01000 -0.01470 26 1PX 0.02139 0.00574 -0.00581 -0.00527 -0.00628 27 1PY 0.01199 0.00127 0.01528 -0.02033 0.00974 28 1PZ 0.02747 0.01068 -0.00338 0.05215 -0.00214 29 11 C 1S -0.00833 0.01120 0.01958 0.00322 0.01631 30 1PX -0.01287 -0.00984 0.03720 -0.09730 0.02333 31 1PY 0.02987 -0.00235 -0.00201 -0.05684 -0.00279 32 1PZ -0.02279 0.00508 -0.00878 0.09986 -0.00030 33 12 C 1S 0.02896 0.00785 0.00308 -0.00400 0.00079 34 1PX 0.02094 -0.01189 0.00301 0.01728 -0.00042 35 1PY -0.03120 -0.01610 -0.00535 0.01396 -0.00303 36 1PZ -0.02353 0.01315 -0.00342 -0.02193 -0.00033 37 13 H 1S 0.07226 0.00025 -0.00696 -0.00123 -0.00863 38 14 H 1S -0.02325 -0.00332 0.00447 -0.00076 0.00502 39 15 H 1S 0.00796 -0.00038 -0.00198 0.00725 -0.00181 40 16 H 1S -0.01287 -0.00275 -0.00094 -0.00476 -0.00046 41 17 S 1S 0.03155 -0.04277 -0.00026 -0.01220 -0.00048 42 1PX 0.02667 -0.01916 -0.00115 0.08089 -0.00051 43 1PY -0.01570 0.01784 -0.00036 -0.05916 -0.00442 44 1PZ -0.00229 0.01783 -0.00985 -0.18784 -0.01640 45 1D 0 -0.00521 0.00617 0.00416 -0.00930 0.00277 46 1D+1 -0.00224 0.00040 0.00170 0.01338 0.00044 47 1D-1 -0.01348 0.01101 0.00192 0.03541 0.00404 48 1D+2 0.01208 -0.01210 0.00217 -0.02818 -0.00113 49 1D-2 -0.01240 0.01058 -0.00249 -0.00815 -0.00099 50 18 O 1S -0.00170 0.00317 0.00008 0.00606 0.00062 51 1PX -0.01298 0.00936 0.00184 -0.05656 0.00018 52 1PY 0.01348 -0.01971 0.00009 0.01238 0.00013 53 1PZ -0.00134 -0.00364 0.00402 0.10394 0.00777 54 19 O 1S 0.02931 -0.02673 -0.00277 -0.07540 -0.00479 55 1PX -0.13393 0.15282 -0.00050 0.06070 0.00660 56 1PY -0.00432 0.03771 0.00523 -0.00491 -0.00117 57 1PZ 0.04290 -0.02693 -0.01551 -0.00530 -0.00603 16 17 18 19 20 16 1PZ 1.01793 17 5 H 1S -0.02054 0.86339 18 6 H 1S 0.01526 -0.01284 0.83327 19 7 H 1S 0.02342 -0.01503 -0.01180 0.85683 20 8 H 1S 0.04461 -0.01422 -0.01022 0.00875 0.83223 21 9 C 1S 0.01041 0.00418 0.04494 -0.02155 0.04052 22 1PX 0.01098 0.00123 0.03046 -0.01446 0.02411 23 1PY -0.02494 -0.00503 -0.05921 0.03557 0.03186 24 1PZ 0.00414 0.00271 -0.01109 -0.00415 0.04168 25 10 C 1S -0.01178 0.04528 0.00584 0.03913 -0.01132 26 1PX -0.02020 0.05305 0.00253 -0.02724 -0.00987 27 1PY 0.01322 -0.03083 -0.00618 -0.03151 0.01536 28 1PZ -0.03493 0.02704 0.00387 -0.04129 0.00184 29 11 C 1S -0.03105 0.00459 -0.00506 -0.00920 -0.00598 30 1PX -0.00551 0.00937 -0.01083 -0.01483 -0.00905 31 1PY 0.03226 0.00057 0.00279 -0.00678 -0.00085 32 1PZ -0.04106 -0.00200 0.00089 0.00323 -0.00313 33 12 C 1S 0.00145 -0.00612 0.00453 -0.00740 -0.00964 34 1PX -0.00879 -0.01359 0.00685 -0.00375 -0.00264 35 1PY -0.00940 0.00534 -0.00263 0.00874 0.00707 36 1PZ 0.01119 0.00848 -0.00624 0.00734 0.00782 37 13 H 1S 0.01242 0.00059 0.01036 0.00193 -0.00310 38 14 H 1S -0.00474 -0.00053 -0.00377 0.01823 0.00943 39 15 H 1S -0.00565 0.01050 0.00097 -0.00342 0.00520 40 16 H 1S 0.00383 -0.00367 -0.00056 0.00987 0.01701 41 17 S 1S 0.00210 0.00853 0.00648 0.00617 -0.00072 42 1PX -0.04025 -0.00927 0.00129 -0.01827 0.00107 43 1PY 0.02306 0.00104 -0.00506 -0.01291 0.00707 44 1PZ 0.11137 0.01663 0.00535 -0.01984 0.01509 45 1D 0 -0.00121 0.00102 -0.00228 -0.00165 0.00597 46 1D+1 -0.00850 -0.00081 -0.00015 0.00266 0.00347 47 1D-1 -0.02166 -0.00161 -0.00306 0.00775 0.00709 48 1D+2 0.00877 0.00292 0.00102 -0.00584 -0.00388 49 1D-2 0.00867 -0.00101 -0.00035 0.00680 0.00258 50 18 O 1S -0.00050 -0.00048 0.00058 0.00226 0.00013 51 1PX 0.02639 0.00519 -0.00236 0.00556 -0.00067 52 1PY -0.01369 0.00171 0.00048 -0.00058 -0.00153 53 1PZ -0.06092 -0.00743 -0.00163 0.00879 -0.00551 54 19 O 1S 0.03685 0.00423 0.00572 -0.00384 0.00359 55 1PX -0.02661 -0.00580 -0.01750 -0.00328 0.01320 56 1PY 0.00177 -0.00261 -0.00511 -0.01071 0.01015 57 1PZ 0.01436 0.00426 0.01252 -0.00374 0.00531 21 22 23 24 25 21 9 C 1S 1.10025 22 1PX 0.01663 0.97745 23 1PY -0.00497 0.00777 0.96962 24 1PZ 0.01317 -0.00636 -0.00359 0.97456 25 10 C 1S 0.27440 0.19663 0.25652 0.33925 1.08380 26 1PX -0.20876 0.02052 -0.15286 -0.30779 -0.00081 27 1PY -0.25405 -0.13241 -0.11308 -0.31891 -0.00365 28 1PZ -0.33939 -0.29279 -0.33642 -0.23549 -0.00869 29 11 C 1S 0.33159 -0.36347 0.17272 -0.29134 -0.01106 30 1PX 0.38347 0.10463 0.36720 -0.67632 -0.01710 31 1PY -0.17388 0.36251 0.13942 -0.03485 -0.01467 32 1PZ 0.30895 -0.67036 -0.02622 0.22594 -0.01658 33 12 C 1S -0.01216 -0.00425 -0.01107 -0.01077 0.33246 34 1PX 0.01092 0.01068 -0.00139 -0.00299 0.13224 35 1PY 0.01987 0.01923 0.01200 0.02076 -0.49621 36 1PZ 0.01950 0.00862 0.00728 0.02494 -0.10975 37 13 H 1S -0.00678 0.00758 0.00969 0.01349 -0.01734 38 14 H 1S -0.00897 0.01146 -0.01726 -0.00044 0.05333 39 15 H 1S -0.01743 -0.01021 -0.01479 -0.01767 -0.00919 40 16 H 1S 0.05406 0.03083 0.04468 0.05494 -0.00863 41 17 S 1S -0.00282 0.00631 0.00658 -0.00424 -0.00673 42 1PX 0.00782 -0.00791 -0.02510 0.00223 -0.03424 43 1PY -0.00922 -0.01145 0.01447 0.00596 0.01314 44 1PZ -0.01924 -0.03832 0.00853 0.01859 0.00400 45 1D 0 -0.00160 -0.00133 0.00101 -0.00083 -0.00057 46 1D+1 -0.00010 0.00088 0.00102 -0.00056 -0.00753 47 1D-1 0.00503 0.00843 -0.00303 -0.00387 0.00394 48 1D+2 -0.00624 -0.00075 0.01068 0.00034 0.00252 49 1D-2 -0.00344 -0.00415 0.00092 0.00105 0.00087 50 18 O 1S 0.00180 0.00095 -0.00319 0.00009 -0.00087 51 1PX -0.00548 0.00125 0.01710 -0.00035 0.02309 52 1PY -0.00097 0.00541 0.00620 -0.00434 -0.00504 53 1PZ 0.01134 0.01670 -0.00775 -0.00610 -0.00623 54 19 O 1S -0.00806 -0.01664 -0.00226 0.00874 -0.00414 55 1PX 0.01699 -0.00767 -0.01479 0.01204 0.02669 56 1PY -0.01045 0.01170 0.01089 -0.01346 -0.01003 57 1PZ -0.01039 -0.00854 0.00201 0.00503 -0.01771 26 27 28 29 30 26 1PX 0.94744 27 1PY 0.00610 0.95044 28 1PZ -0.02256 -0.00344 0.94873 29 11 C 1S 0.00854 0.00468 0.01002 1.12366 30 1PX 0.00557 0.01878 0.01592 -0.04879 1.02643 31 1PY -0.00087 0.00980 0.00532 0.02264 -0.00603 32 1PZ 0.00724 0.01541 0.01393 -0.04011 0.00984 33 12 C 1S -0.12836 0.46866 0.09932 -0.01918 0.00431 34 1PX 0.46247 0.35680 -0.31784 0.01499 -0.13017 35 1PY 0.35379 -0.43447 -0.30712 -0.00177 -0.05496 36 1PZ -0.31716 -0.31515 0.44287 0.01034 0.11351 37 13 H 1S 0.01117 0.01250 0.01829 0.55456 -0.29586 38 14 H 1S -0.03557 -0.03881 -0.05588 0.55738 -0.32179 39 15 H 1S -0.01032 -0.00962 -0.01690 0.00049 0.00285 40 16 H 1S 0.01841 -0.00699 0.01127 0.00722 -0.00280 41 17 S 1S -0.00476 0.00288 -0.00248 0.00395 -0.01895 42 1PX -0.06295 0.01398 0.03573 -0.00335 -0.01260 43 1PY 0.02730 0.00239 -0.01402 0.00125 -0.00186 44 1PZ 0.01224 0.00018 -0.00758 0.00335 0.00241 45 1D 0 0.00191 0.00053 -0.00071 -0.00010 -0.00039 46 1D+1 -0.01667 0.00402 0.00417 -0.00046 -0.00210 47 1D-1 0.00605 -0.00233 0.00078 -0.00167 0.00681 48 1D+2 0.00522 -0.00146 -0.00274 0.00220 -0.01198 49 1D-2 0.00092 -0.00140 0.00043 -0.00019 0.00603 50 18 O 1S -0.00150 -0.00140 0.00122 -0.00056 0.00359 51 1PX 0.02397 -0.01454 -0.00383 0.00158 0.00953 52 1PY -0.00813 0.00431 0.00240 0.00135 -0.01381 53 1PZ -0.01282 0.00084 0.00593 -0.00222 0.00179 54 19 O 1S -0.00427 0.00345 0.00176 0.00322 -0.00762 55 1PX 0.03340 -0.01388 -0.00614 -0.01087 0.05877 56 1PY -0.00751 0.00340 0.00250 -0.00033 -0.01306 57 1PZ -0.01655 0.01027 0.00273 0.00570 -0.01712 31 32 33 34 35 31 1PY 1.12477 32 1PZ 0.05622 1.04498 33 12 C 1S -0.01526 -0.00835 1.12163 34 1PX -0.04771 0.12262 -0.01798 1.09721 35 1PY -0.04365 0.06148 0.06127 0.00323 1.03472 36 1PZ 0.07118 -0.11567 0.01574 0.05518 0.00181 37 13 H 1S 0.74815 0.08212 0.00134 -0.00701 -0.00571 38 14 H 1S -0.46747 -0.57577 0.00680 -0.00550 0.00296 39 15 H 1S 0.00683 0.00962 0.55616 -0.57700 0.38142 40 16 H 1S 0.00527 0.00186 0.55653 0.36802 0.41222 41 17 S 1S -0.01400 0.02509 0.00418 -0.00799 -0.01079 42 1PX -0.00060 0.00430 -0.00152 0.02593 0.01027 43 1PY -0.00407 0.00475 -0.00040 0.00002 0.00129 44 1PZ -0.00532 0.00482 0.00622 -0.05343 -0.03388 45 1D 0 -0.00020 0.00059 0.00050 -0.00602 -0.00312 46 1D+1 -0.00075 0.00153 0.00021 0.00106 -0.00130 47 1D-1 0.00561 -0.00931 -0.00192 0.00972 0.00705 48 1D+2 -0.00884 0.01520 0.00018 0.00100 0.00065 49 1D-2 0.00307 -0.00555 0.00053 -0.00510 -0.00201 50 18 O 1S 0.00263 -0.00444 -0.00052 -0.00347 -0.00170 51 1PX 0.00211 -0.00570 0.00077 0.00525 0.00701 52 1PY -0.00842 0.01536 0.00090 0.01207 0.00334 53 1PZ 0.00476 -0.00637 -0.00317 0.02446 0.01380 54 19 O 1S -0.00808 0.01341 0.00189 -0.00993 -0.00803 55 1PX 0.04062 -0.07513 -0.00464 0.01960 0.01871 56 1PY -0.00630 0.01392 0.00075 -0.01445 -0.00915 57 1PZ -0.01360 0.02441 0.00285 0.00046 -0.00542 36 37 38 39 40 36 1PZ 1.10446 37 13 H 1S -0.00925 0.83888 38 14 H 1S -0.00219 0.00345 0.84340 39 15 H 1S -0.41749 0.03914 -0.00153 0.84105 40 16 H 1S 0.58962 -0.00193 0.00619 0.00614 0.83898 41 17 S 1S 0.00870 -0.00176 0.00090 -0.00176 0.00106 42 1PX -0.02155 0.00265 -0.00147 -0.00456 -0.00155 43 1PY -0.00028 -0.00240 0.00103 0.00189 0.00095 44 1PZ 0.05091 -0.00474 0.00051 -0.00188 0.00120 45 1D 0 0.00523 -0.00004 -0.00007 0.00020 -0.00002 46 1D+1 -0.00013 -0.00010 0.00019 -0.00138 0.00011 47 1D-1 -0.01035 0.00147 -0.00040 0.00157 -0.00049 48 1D+2 -0.00081 -0.00194 0.00103 -0.00018 0.00024 49 1D-2 0.00472 -0.00012 -0.00026 0.00006 -0.00010 50 18 O 1S 0.00289 0.00059 -0.00026 0.00030 0.00018 51 1PX -0.00687 -0.00222 0.00108 0.00187 -0.00078 52 1PY -0.01040 -0.00096 0.00064 -0.00077 0.00090 53 1PZ -0.02316 0.00272 -0.00041 0.00086 0.00052 54 19 O 1S 0.01022 -0.00177 0.00038 -0.00132 0.00001 55 1PX -0.02163 0.00520 -0.00251 0.00578 -0.00036 56 1PY 0.01419 0.00001 0.00016 -0.00109 -0.00038 57 1PZ 0.00132 -0.00273 0.00029 -0.00317 -0.00020 41 42 43 44 45 41 17 S 1S 1.88224 42 1PX 0.16258 0.81783 43 1PY -0.13070 -0.04540 0.79129 44 1PZ 0.15661 0.02693 -0.02552 0.86872 45 1D 0 0.07641 0.04073 -0.06506 0.01181 0.06628 46 1D+1 -0.02227 -0.05963 -0.00750 -0.05537 -0.00774 47 1D-1 -0.04965 -0.03488 -0.04777 -0.01392 -0.01817 48 1D+2 0.09718 0.02944 -0.10423 0.06301 0.06962 49 1D-2 -0.12757 -0.04136 0.02791 -0.07522 -0.07652 50 18 O 1S 0.06612 0.05130 0.35354 -0.06438 -0.05956 51 1PX -0.10841 0.58326 -0.24631 0.02511 -0.00990 52 1PY -0.16634 -0.11810 -0.64487 0.26436 0.18060 53 1PZ -0.02200 -0.00620 0.16471 0.50314 -0.08849 54 19 O 1S 0.04117 -0.20648 -0.18873 -0.17910 -0.02533 55 1PX 0.08465 0.14642 -0.37082 -0.40337 -0.02806 56 1PY 0.17334 -0.47372 0.08152 -0.43244 0.06326 57 1PZ 0.03587 -0.43128 -0.31492 0.13936 -0.22855 46 47 48 49 50 46 1D+1 0.02974 47 1D-1 0.04090 0.09139 48 1D+2 -0.00180 -0.03127 0.12368 49 1D-2 0.02944 0.04561 -0.05682 0.15888 50 18 O 1S 0.00316 -0.00264 -0.08997 0.05886 1.87499 51 1PX 0.01894 0.03563 0.14325 0.27830 0.05917 52 1PY 0.01904 0.04230 0.23898 -0.23040 0.25416 53 1PZ 0.11654 0.31128 -0.10796 0.09869 -0.02865 54 19 O 1S 0.04243 0.06504 -0.04044 0.08474 0.04407 55 1PX 0.03590 0.19225 -0.22029 0.06089 0.05212 56 1PY 0.16181 0.12275 0.16510 0.11713 -0.03648 57 1PZ 0.02103 0.01695 -0.13231 0.28908 0.08701 51 52 53 54 55 51 1PX 1.59887 52 1PY -0.09272 1.44889 53 1PZ 0.01670 -0.00437 1.68967 54 19 O 1S 0.05813 -0.05507 0.08067 1.88943 55 1PX -0.13469 -0.01125 0.16602 -0.08514 1.51493 56 1PY 0.23834 0.12130 0.14695 -0.14972 -0.12748 57 1PZ 0.11575 -0.15434 -0.05942 -0.13249 0.01760 56 57 56 1PY 1.55291 57 1PZ -0.10469 1.65355 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.00000 0.94280 3 1PY 0.00000 0.00000 0.97482 4 1PZ 0.00000 0.00000 0.00000 0.98002 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12057 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08886 7 1PY 0.00000 1.02310 8 1PZ 0.00000 0.00000 1.11325 9 3 C 1S 0.00000 0.00000 0.00000 1.12765 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80897 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.00000 0.98537 13 4 C 1S 0.00000 0.00000 1.10374 14 1PX 0.00000 0.00000 0.00000 1.13450 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08362 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01793 17 5 H 1S 0.00000 0.86339 18 6 H 1S 0.00000 0.00000 0.83327 19 7 H 1S 0.00000 0.00000 0.00000 0.85683 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83223 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10025 22 1PX 0.00000 0.97745 23 1PY 0.00000 0.00000 0.96962 24 1PZ 0.00000 0.00000 0.00000 0.97456 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08380 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.94744 27 1PY 0.00000 0.95044 28 1PZ 0.00000 0.00000 0.94873 29 11 C 1S 0.00000 0.00000 0.00000 1.12366 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02643 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12477 32 1PZ 0.00000 1.04498 33 12 C 1S 0.00000 0.00000 1.12163 34 1PX 0.00000 0.00000 0.00000 1.09721 35 1PY 0.00000 0.00000 0.00000 0.00000 1.03472 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.10446 37 13 H 1S 0.00000 0.83888 38 14 H 1S 0.00000 0.00000 0.84340 39 15 H 1S 0.00000 0.00000 0.00000 0.84105 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83898 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 1.88224 42 1PX 0.00000 0.81783 43 1PY 0.00000 0.00000 0.79129 44 1PZ 0.00000 0.00000 0.00000 0.86872 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06628 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 0.02974 47 1D-1 0.00000 0.09139 48 1D+2 0.00000 0.00000 0.12368 49 1D-2 0.00000 0.00000 0.00000 0.15888 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87499 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 1.59887 52 1PY 0.00000 1.44889 53 1PZ 0.00000 0.00000 1.68967 54 19 O 1S 0.00000 0.00000 0.00000 1.88943 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51493 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 1.55291 57 1PZ 0.00000 1.65355 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94280 3 1PY 0.97482 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08886 7 1PY 1.02310 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80897 11 1PY 0.95527 12 1PZ 0.98537 13 4 C 1S 1.10374 14 1PX 1.13450 15 1PY 1.08362 16 1PZ 1.01793 17 5 H 1S 0.86339 18 6 H 1S 0.83327 19 7 H 1S 0.85683 20 8 H 1S 0.83223 21 9 C 1S 1.10025 22 1PX 0.97745 23 1PY 0.96962 24 1PZ 0.97456 25 10 C 1S 1.08380 26 1PX 0.94744 27 1PY 0.95044 28 1PZ 0.94873 29 11 C 1S 1.12366 30 1PX 1.02643 31 1PY 1.12477 32 1PZ 1.04498 33 12 C 1S 1.12163 34 1PX 1.09721 35 1PY 1.03472 36 1PZ 1.10446 37 13 H 1S 0.83888 38 14 H 1S 0.84340 39 15 H 1S 0.84105 40 16 H 1S 0.83898 41 17 S 1S 1.88224 42 1PX 0.81783 43 1PY 0.79129 44 1PZ 0.86872 45 1D 0 0.06628 46 1D+1 0.02974 47 1D-1 0.09139 48 1D+2 0.12368 49 1D-2 0.15888 50 18 O 1S 1.87499 51 1PX 1.59887 52 1PY 1.44889 53 1PZ 1.68967 54 19 O 1S 1.88943 55 1PX 1.51493 56 1PY 1.55291 57 1PZ 1.65355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339791 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832230 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021874 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319847 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358027 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838875 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612421 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610825 Mulliken charges: 1 1 C -0.005672 2 C -0.345791 3 C 0.122743 4 C -0.339791 5 H 0.136609 6 H 0.166727 7 H 0.143174 8 H 0.167770 9 C -0.021874 10 C 0.069596 11 C -0.319847 12 C -0.358027 13 H 0.161125 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169940 18 O -0.612421 19 O -0.610825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.265917 4 C -0.173065 9 C -0.021874 10 C 0.069596 11 C -0.002124 12 C -0.038060 17 S 1.169940 18 O -0.612421 19 O -0.610825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556517771D+02 E-N=-6.274450113755D+02 KE=-3.453931054910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927414 2 O -1.107201 -1.027374 3 O -1.071312 -0.931041 4 O -1.014356 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773508 9 O -0.748547 -0.638207 10 O -0.716589 -0.719275 11 O -0.633579 -0.629357 12 O -0.607323 -0.580552 13 O -0.601197 -0.604315 14 O -0.586716 -0.497737 15 O -0.546539 -0.405674 16 O -0.539333 -0.464970 17 O -0.525069 -0.511746 18 O -0.518669 -0.434591 19 O -0.510344 -0.528873 20 O -0.490993 -0.485153 21 O -0.471884 -0.380337 22 O -0.454010 -0.435154 23 O -0.443490 -0.394803 24 O -0.433314 -0.382229 25 O -0.426178 -0.355324 26 O -0.402675 -0.386089 27 O -0.369120 -0.361201 28 O -0.350106 -0.281341 29 O -0.307684 -0.336498 30 V -0.030770 -0.282001 31 V -0.015046 -0.177744 32 V 0.022354 -0.140873 33 V 0.028394 -0.244959 34 V 0.044689 -0.247385 35 V 0.084179 -0.212016 36 V 0.101590 -0.068002 37 V 0.133933 -0.221187 38 V 0.138731 -0.224528 39 V 0.152069 -0.239699 40 V 0.166330 -0.180799 41 V 0.173049 -0.214219 42 V 0.188407 -0.249072 43 V 0.195933 -0.212929 44 V 0.208026 -0.210098 45 V 0.209865 -0.233979 46 V 0.211689 -0.217185 47 V 0.214687 -0.225429 48 V 0.219735 -0.241872 49 V 0.222776 -0.243513 50 V 0.227003 -0.244668 51 V 0.228413 -0.232245 52 V 0.238941 -0.253142 53 V 0.275053 -0.067950 54 V 0.285037 -0.126673 55 V 0.290437 -0.107165 56 V 0.297720 -0.108782 57 V 0.326600 -0.045365 Total kinetic energy from orbitals=-3.453931054910D+01 1\1\GINC-CX1-102-17-1\FTS\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0\ \# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint\\Title Card Required\\0,1\C,-5.5639386019,1.0 700425782,-0.0050272194\C,-5.4266914761,2.4456869214,-0.120034552\C,-6 .6743835446,1.0491565812,-2.1348351024\C,-6.214015685,0.3449866308,-1. 024756843\H,-5.0706750788,0.5303463108,0.8039479165\H,-6.2159618701,-0 .7393739899,-1.0117885423\H,-6.9929171932,0.5267908255,-3.0389982719\H ,-4.8456956822,3.0061841742,0.6130097196\C,-7.1063966334,2.4641475706, -1.9786631256\C,-6.4231225377,3.2179568567,-0.8942310554\C,-8.05694561 82,2.9806375045,-2.7693952229\C,-6.6887218943,4.501209366,-0.607853662 4\H,-8.4162025351,3.9971189808,-2.6829344926\H,-8.5419353468,2.4257626 322,-3.5597405682\H,-7.4137071702,5.0964366438,-1.1423069183\H,-6.1901 229245,5.0487233641,0.1783412453\S,-4.064564758,2.4071596265,-2.005064 7842\O,-3.7161107235,3.778604054,-2.1841570413\O,-4.9393650863,1.52806 82485,-2.7970794794\\Version=ES64L-G09RevD.01\State=1-A\HF=0.0095354\R MSD=9.125e-09\RMSF=4.183e-06\Dipole=-0.2716091,-0.4140906,0.5781646\PG =C01 [X(C8H8O2S1)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 50.1 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 18:36:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.5639386019,1.0700425782,-0.0050272194 C,0,-5.4266914761,2.4456869214,-0.120034552 C,0,-6.6743835446,1.0491565812,-2.1348351024 C,0,-6.214015685,0.3449866308,-1.024756843 H,0,-5.0706750788,0.5303463108,0.8039479165 H,0,-6.2159618701,-0.7393739899,-1.0117885423 H,0,-6.9929171932,0.5267908255,-3.0389982719 H,0,-4.8456956822,3.0061841742,0.6130097196 C,0,-7.1063966334,2.4641475706,-1.9786631256 C,0,-6.4231225377,3.2179568567,-0.8942310554 C,0,-8.0569456182,2.9806375045,-2.7693952229 C,0,-6.6887218943,4.501209366,-0.6078536624 H,0,-8.4162025351,3.9971189808,-2.6829344926 H,0,-8.5419353468,2.4257626322,-3.5597405682 H,0,-7.4137071702,5.0964366438,-1.1423069183 H,0,-6.1901229245,5.0487233641,0.1783412453 S,0,-4.064564758,2.4071596265,-2.0050647842 O,0,-3.7161107235,3.778604054,-2.1841570413 O,0,-4.9393650863,1.5280682485,-2.7970794794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.4794 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.9179 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.487 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.34 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(12,16) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.7075 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.501 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3791 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4436 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.6298 calculate D2E/DX2 analytically ! ! A6 A(8,2,10) 116.2532 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 120.9705 calculate D2E/DX2 analytically ! ! A8 A(4,3,9) 119.549 calculate D2E/DX2 analytically ! ! A9 A(4,3,19) 95.8793 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 117.2138 calculate D2E/DX2 analytically ! ! A11 A(7,3,19) 95.5928 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 93.5228 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 117.9559 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.4216 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 120.9611 calculate D2E/DX2 analytically ! ! A16 A(3,9,10) 115.169 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 120.7076 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 124.1195 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 115.2463 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 121.4014 calculate D2E/DX2 analytically ! ! A21 A(9,10,12) 123.3458 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 123.4155 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 123.5073 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(10,12,15) 123.6918 calculate D2E/DX2 analytically ! ! A26 A(10,12,16) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(15,12,16) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6986 calculate D2E/DX2 analytically ! ! A29 A(3,19,17) 120.0752 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.2322 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 28.1691 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) -1.6476 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) -159.2464 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 1.2847 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 172.0539 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -171.3834 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) -0.6143 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,9) -27.3118 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,12) 151.7867 calculate D2E/DX2 analytically ! ! D11 D(8,2,10,9) 174.1781 calculate D2E/DX2 analytically ! ! D12 D(8,2,10,12) -6.7234 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) 167.1075 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) -3.6095 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,1) -30.467 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) 158.816 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,1) 66.9669 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,6) -103.75 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,10) 29.3093 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,11) -150.0054 calculate D2E/DX2 analytically ! ! D21 D(7,3,9,10) -167.616 calculate D2E/DX2 analytically ! ! D22 D(7,3,9,11) 13.0693 calculate D2E/DX2 analytically ! ! D23 D(19,3,9,10) -69.4841 calculate D2E/DX2 analytically ! ! D24 D(19,3,9,11) 111.2012 calculate D2E/DX2 analytically ! ! D25 D(4,3,19,17) -64.1924 calculate D2E/DX2 analytically ! ! D26 D(7,3,19,17) 173.8106 calculate D2E/DX2 analytically ! ! D27 D(9,3,19,17) 56.0098 calculate D2E/DX2 analytically ! ! D28 D(3,9,10,2) -0.7092 calculate D2E/DX2 analytically ! ! D29 D(3,9,10,12) -179.788 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,2) 178.5791 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,12) -0.4998 calculate D2E/DX2 analytically ! ! D32 D(3,9,11,13) 178.8961 calculate D2E/DX2 analytically ! ! D33 D(3,9,11,14) -1.2242 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,13) -0.3547 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,14) 179.525 calculate D2E/DX2 analytically ! ! D36 D(2,10,12,15) -179.4505 calculate D2E/DX2 analytically ! ! D37 D(2,10,12,16) 1.1398 calculate D2E/DX2 analytically ! ! D38 D(9,10,12,15) -0.4267 calculate D2E/DX2 analytically ! ! D39 D(9,10,12,16) -179.8363 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,3) -105.7145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.563939 1.070043 -0.005027 2 6 0 -5.426691 2.445687 -0.120035 3 6 0 -6.674384 1.049157 -2.134835 4 6 0 -6.214016 0.344987 -1.024757 5 1 0 -5.070675 0.530346 0.803948 6 1 0 -6.215962 -0.739374 -1.011789 7 1 0 -6.992917 0.526791 -3.038998 8 1 0 -4.845696 3.006184 0.613010 9 6 0 -7.106397 2.464148 -1.978663 10 6 0 -6.423123 3.217957 -0.894231 11 6 0 -8.056946 2.980638 -2.769395 12 6 0 -6.688722 4.501209 -0.607854 13 1 0 -8.416203 3.997119 -2.682934 14 1 0 -8.541935 2.425763 -3.559741 15 1 0 -7.413707 5.096437 -1.142307 16 1 0 -6.190123 5.048723 0.178341 17 16 0 -4.064565 2.407160 -2.005065 18 8 0 -3.716111 3.778604 -2.184157 19 8 0 -4.939365 1.528068 -2.797079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.402000 2.750719 0.000000 4 C 1.410019 2.418955 1.392863 0.000000 5 H 1.090423 2.156159 3.387845 2.164659 0.000000 6 H 2.170873 3.400410 2.161070 1.084440 2.494147 7 H 3.397364 3.828260 1.091715 2.167235 4.296890 8 H 2.155571 1.090444 3.837279 3.411239 2.493360 9 C 2.866696 2.505245 1.487691 2.489402 3.953059 10 C 2.478390 1.479411 2.511160 2.883526 3.454877 11 C 4.184159 3.771408 2.458610 3.658799 5.262178 12 C 3.660798 2.460866 3.774725 4.203967 4.514312 13 H 4.886141 4.232325 3.467683 4.575724 5.947219 14 H 4.831400 4.640767 2.722710 4.021813 5.889315 15 H 4.574593 3.466951 4.232279 4.901975 5.488797 16 H 4.031827 2.729039 4.645625 4.855219 4.696837 17 S 2.834811 2.325986 2.944854 3.135873 3.524945 18 O 3.936925 2.993886 4.025381 4.401530 4.616795 19 O 2.897488 2.871599 1.917867 2.483051 3.738996 6 7 8 9 10 6 H 0.000000 7 H 2.513247 0.000000 8 H 4.306600 4.908677 0.000000 9 C 3.462697 2.211456 3.481572 0.000000 10 C 3.964493 3.488132 2.192008 1.486972 0.000000 11 C 4.507426 2.688160 4.664059 1.339986 2.498387 12 C 5.277346 4.668940 2.668774 2.490621 1.341377 13 H 5.483444 3.767718 4.959206 2.135788 2.789072 14 H 4.681912 2.505339 5.604545 2.135896 3.495981 15 H 5.958885 4.965497 3.747663 2.779007 2.138103 16 H 5.909243 5.607462 2.483624 3.488876 2.134574 17 S 3.939008 3.630434 2.797018 3.042480 2.730227 18 O 5.294887 4.694944 3.113958 3.641986 3.050598 19 O 3.155671 2.297424 3.717837 2.498415 2.945860 11 12 13 14 15 11 C 0.000000 12 C 2.975977 0.000000 13 H 1.081562 2.746681 0.000000 14 H 1.080623 4.056540 1.803818 0.000000 15 H 2.745501 1.079602 2.141735 3.774836 0.000000 16 H 4.056003 1.080035 3.774679 5.136555 1.800985 17 S 4.105141 3.636405 4.682332 4.739642 4.381018 18 O 4.452202 3.441411 4.731532 5.197210 4.061324 19 O 3.439481 4.085649 4.265869 3.790253 4.646923 16 17 18 19 16 H 0.000000 17 S 4.032756 0.000000 18 O 3.649019 1.426308 0.000000 19 O 4.776247 1.471518 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217821 -1.282354 1.585815 2 6 0 0.270137 0.097878 1.456651 3 6 0 -0.903132 -1.392176 -0.535743 4 6 0 -0.393441 -2.055842 0.577733 5 1 0 0.748350 -1.782868 2.396399 6 1 0 -0.329146 -3.138122 0.601111 7 1 0 -1.195088 -1.942001 -1.432568 8 1 0 0.820620 0.700044 2.180137 9 6 0 -1.419637 -0.004650 -0.390076 10 6 0 -0.776574 0.800207 0.682192 11 6 0 -2.405056 0.445018 -1.178944 12 6 0 -1.118094 2.067690 0.958134 13 1 0 -2.825085 1.438531 -1.099680 14 1 0 -2.860430 -0.146259 -1.960463 15 1 0 -1.881508 2.612254 0.423168 16 1 0 -0.648715 2.652408 1.735478 17 16 0 1.619769 0.123575 -0.437563 18 8 0 1.882733 1.511845 -0.632270 19 8 0 0.795087 -0.815071 -1.214872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954030 1.1016507 0.9365357 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.411621943674 -2.423297675329 2.996756211430 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.510485126954 0.184962805673 2.752670706510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.706672011730 -2.630830869203 -1.012407947590 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 -0.743495926602 -3.884978936029 1.091757392734 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 H5 Shell 5 S 6 bf 17 - 17 1.414176655061 -3.369132535710 4.528537592596 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 H6 Shell 6 S 6 bf 18 - 18 -0.621995984652 -5.930191348469 1.135934879258 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 H7 Shell 7 S 6 bf 19 - 19 -2.258388511504 -3.669849284817 -2.707161644621 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.550746321100 1.322891925930 4.119861260081 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 C9 Shell 9 SP 6 bf 21 - 24 -2.682725996292 -0.008787204686 -0.737137432014 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 C10 Shell 10 SP 6 bf 25 - 28 -1.467511395920 1.512172354215 1.289155459038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -4.544897114102 0.840961921511 -2.227880602751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.112891049681 3.907367015625 1.810611286852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.338636632606 2.718429860594 -2.078093469663 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.405428485233 -0.276389937069 -3.704738954654 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 -3.555534000984 4.936444589595 0.799672310191 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 -1.225892879011 5.012324159346 3.279577465557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.060919048178 0.233522954037 -0.826875150672 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 3.557848838815 2.856972885269 -1.194817485971 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 1.502497072332 -1.540261780851 -2.295774698186 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 349.5556517771 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540879743E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 1 1 C 1S 0.09752 -0.28304 -0.16295 0.39602 -0.11290 2 1PX -0.00431 0.03998 0.03125 -0.01927 -0.03157 3 1PY 0.03261 -0.04334 -0.03444 -0.00732 -0.12229 4 1PZ -0.03773 0.08731 0.03376 -0.06431 -0.04832 5 2 C 1S 0.13615 -0.25190 -0.18789 0.16747 -0.33898 6 1PX -0.00151 0.06302 0.05363 0.03948 0.04872 7 1PY -0.01140 0.07128 0.01119 -0.16970 -0.05825 8 1PZ -0.05514 0.04923 0.02276 0.03359 0.00312 9 3 C 1S 0.08537 -0.30689 -0.16303 0.07348 0.37939 10 1PX 0.02477 -0.03348 0.03790 0.08476 -0.03941 11 1PY 0.03191 -0.05143 -0.02827 -0.11760 0.01499 12 1PZ 0.02667 -0.07934 -0.05411 0.10507 0.00061 13 4 C 1S 0.07806 -0.28541 -0.14944 0.33854 0.18685 14 1PX 0.00904 -0.00752 0.01286 0.05062 -0.06063 15 1PY 0.04383 -0.11363 -0.05611 0.06455 0.01341 16 1PZ -0.00472 0.01956 -0.00359 0.05451 -0.11476 17 5 H 1S 0.02572 -0.08306 -0.04977 0.15432 -0.04952 18 6 H 1S 0.01823 -0.08181 -0.04335 0.12601 0.07649 19 7 H 1S 0.02077 -0.09668 -0.05225 0.00662 0.17540 20 8 H 1S 0.04512 -0.06917 -0.06751 0.04977 -0.16006 21 9 C 1S 0.09646 -0.29669 -0.24429 -0.34328 0.25805 22 1PX 0.03863 -0.04827 0.00091 0.09989 -0.08166 23 1PY -0.00439 0.03576 -0.00905 -0.13121 -0.13776 24 1PZ 0.01847 -0.03500 -0.02843 0.05452 -0.14815 25 10 C 1S 0.12208 -0.26231 -0.25379 -0.26366 -0.35631 26 1PX 0.03360 -0.00498 0.00985 0.11123 -0.06783 27 1PY -0.03008 0.07157 0.01765 -0.11326 -0.12604 28 1PZ -0.01255 0.01807 0.00648 0.07669 -0.13455 29 11 C 1S 0.02797 -0.12917 -0.14398 -0.36943 0.27118 30 1PX 0.01889 -0.05782 -0.04947 -0.08632 0.05894 31 1PY -0.00557 0.02877 0.01936 0.01328 -0.08016 32 1PZ 0.01253 -0.04593 -0.04697 -0.07877 0.02176 33 12 C 1S 0.04179 -0.10383 -0.14570 -0.28321 -0.36018 34 1PX 0.01343 -0.01280 -0.01495 0.00344 -0.05880 35 1PY -0.02796 0.06513 0.07021 0.08495 0.10811 36 1PZ -0.00763 0.01556 0.01750 0.04937 -0.00806 37 13 H 1S 0.00938 -0.04275 -0.05451 -0.15695 0.07422 38 14 H 1S 0.00801 -0.04389 -0.04802 -0.13014 0.12839 39 15 H 1S 0.01221 -0.03655 -0.05410 -0.13035 -0.11570 40 16 H 1S 0.01454 -0.03217 -0.04943 -0.09146 -0.15501 41 17 S 1S 0.61124 0.09350 0.11894 -0.00069 -0.01377 42 1PX -0.10432 0.14109 -0.14517 0.02201 0.02975 43 1PY 0.13454 0.27109 -0.30296 0.02926 0.03423 44 1PZ -0.12867 -0.01762 -0.14968 0.05176 -0.03982 45 1D 0 -0.03978 -0.02147 0.01106 -0.00166 -0.00920 46 1D+1 0.02005 -0.00938 0.03633 -0.00885 0.00191 47 1D-1 0.01505 -0.02117 0.04638 -0.00978 -0.00683 48 1D+2 -0.05955 -0.04308 0.01938 -0.00413 -0.00795 49 1D-2 0.05833 0.00221 0.02864 -0.00223 0.00450 50 18 O 1S 0.47365 0.42968 -0.33875 0.05211 0.09467 51 1PX -0.07179 -0.01584 0.00628 0.00253 0.00488 52 1PY -0.25715 -0.15234 0.07580 -0.01188 -0.02035 53 1PZ 0.02072 0.02009 -0.03886 0.01027 -0.00905 54 19 O 1S 0.37406 -0.27267 0.59729 -0.10083 0.01960 55 1PX 0.09383 0.01978 0.13293 -0.02323 -0.05902 56 1PY 0.16062 -0.01285 0.12039 -0.03725 -0.02320 57 1PZ 0.11542 -0.08209 0.09269 0.00980 0.00277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 1 1 C 1S 0.29882 0.26220 -0.04297 -0.15156 0.21144 2 1PX 0.07638 -0.01636 0.08182 -0.01038 0.11089 3 1PY 0.13499 -0.25075 0.19096 0.00723 0.01531 4 1PZ 0.09297 -0.02089 0.09137 -0.08067 0.13658 5 2 C 1S 0.26474 -0.26039 0.27557 0.04581 -0.13659 6 1PX 0.06629 0.04460 0.12059 0.05999 0.12159 7 1PY -0.15818 -0.10305 0.05347 0.10343 -0.22544 8 1PZ 0.07082 0.06085 0.16306 -0.06817 0.08530 9 3 C 1S -0.33545 -0.18360 0.25069 0.03586 0.13537 10 1PX -0.05841 0.05457 -0.02296 -0.03260 -0.13178 11 1PY 0.12471 -0.14164 -0.12688 -0.11892 0.20560 12 1PZ -0.05993 0.06649 -0.16670 0.07628 -0.11326 13 4 C 1S -0.24215 0.32342 -0.10590 0.11439 -0.23693 14 1PX 0.09566 0.09888 -0.06962 -0.05351 0.02404 15 1PY 0.02703 -0.08050 -0.00935 -0.05523 0.13171 16 1PZ 0.19829 0.16185 -0.17871 -0.08840 0.07238 17 5 H 1S 0.15836 0.17145 -0.00711 -0.11081 0.18937 18 6 H 1S -0.11858 0.19701 -0.04710 0.08135 -0.18727 19 7 H 1S -0.14880 -0.07830 0.24037 0.01707 0.07498 20 8 H 1S 0.11425 -0.11200 0.24348 0.04734 -0.06643 21 9 C 1S 0.11452 -0.15042 -0.23553 -0.10149 0.18765 22 1PX -0.15807 -0.17231 -0.10634 -0.04907 0.04400 23 1PY 0.10548 0.14097 -0.17729 -0.00790 -0.17910 24 1PZ -0.11536 -0.08513 -0.21665 -0.03612 -0.06262 25 10 C 1S -0.14364 -0.12559 -0.21662 -0.03474 -0.20505 26 1PX 0.04430 -0.13592 0.14313 0.08772 -0.13457 27 1PY -0.15772 0.24429 0.14898 0.02418 0.07237 28 1PZ -0.02112 0.00194 0.22555 0.04796 -0.10412 29 11 C 1S 0.37684 0.25400 0.17504 0.10572 -0.22437 30 1PX 0.01631 -0.06094 -0.11019 -0.06736 0.15780 31 1PY -0.00806 0.06974 -0.04459 0.01531 -0.12653 32 1PZ 0.01200 -0.02092 -0.14257 -0.05519 0.09127 33 12 C 1S -0.31332 0.32631 0.18664 -0.00416 0.24493 34 1PX -0.01845 -0.05544 0.03892 0.02794 -0.09327 35 1PY 0.03380 0.06696 0.13315 0.01894 0.20253 36 1PZ 0.00026 -0.01790 0.10707 0.02073 0.00352 37 13 H 1S 0.16066 0.17273 0.08384 0.07090 -0.19840 38 14 H 1S 0.16670 0.11901 0.18435 0.08555 -0.14790 39 15 H 1S -0.12194 0.20296 0.08705 -0.00996 0.20651 40 16 H 1S -0.13802 0.15015 0.18450 0.01921 0.16158 41 17 S 1S 0.04863 -0.00908 -0.07789 0.48626 0.16512 42 1PX -0.00663 0.04610 0.00323 -0.00171 0.02102 43 1PY -0.02471 -0.02004 0.01871 -0.05944 -0.01556 44 1PZ 0.02895 -0.06762 0.04457 0.06962 -0.00785 45 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 46 1D+1 -0.00059 0.00780 -0.00486 -0.00259 0.00358 47 1D-1 0.00381 0.00578 -0.00430 0.00638 -0.00474 48 1D+2 0.00294 -0.01172 -0.00242 0.00998 0.00393 49 1D-2 -0.00062 0.00756 -0.00103 -0.00606 0.00179 50 18 O 1S -0.05661 0.04161 0.08319 -0.46899 -0.14907 51 1PX 0.00088 0.01637 0.00746 -0.04829 -0.00595 52 1PY -0.00395 -0.00394 0.03588 -0.22340 -0.09510 53 1PZ 0.00643 -0.01891 0.01488 0.05228 0.00177 54 19 O 1S -0.05034 0.05063 0.13594 -0.46264 -0.15590 55 1PX 0.06759 0.08123 -0.09717 0.18353 0.01973 56 1PY 0.04204 -0.00057 -0.08563 0.16098 0.08156 57 1PZ -0.00740 -0.02127 -0.03067 0.16084 0.04602 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 1 1 C 1S -0.02568 0.00249 -0.16634 0.06185 -0.01403 2 1PX -0.13860 0.17860 -0.07036 -0.10995 0.13513 3 1PY 0.20474 0.20141 0.15736 0.16884 -0.05279 4 1PZ -0.27303 0.11678 -0.09422 0.12443 0.11958 5 2 C 1S -0.02497 0.03190 0.19432 -0.00646 -0.01797 6 1PX -0.08840 0.18990 0.13260 -0.20712 0.09511 7 1PY -0.22105 -0.18506 0.05584 -0.16345 0.04563 8 1PZ -0.17320 0.10070 0.16675 0.14042 -0.00417 9 3 C 1S -0.01777 0.08526 -0.12954 0.10496 0.04554 10 1PX 0.14261 0.14218 -0.02160 -0.21240 -0.05811 11 1PY 0.10353 -0.26798 -0.00679 -0.15058 0.01230 12 1PZ 0.22021 -0.05045 0.25295 0.11548 0.01721 13 4 C 1S -0.05134 -0.05325 0.17617 -0.04397 -0.02460 14 1PX -0.00561 -0.04693 -0.10244 -0.22735 -0.02606 15 1PY 0.37515 -0.04643 -0.13191 0.11000 -0.09773 16 1PZ -0.05542 -0.27917 -0.07048 -0.06432 -0.05878 17 5 H 1S -0.25636 0.05620 -0.20655 0.00536 0.12397 18 6 H 1S -0.26499 -0.00258 0.17114 -0.10599 0.05228 19 7 H 1S -0.18596 0.13203 -0.20955 0.07793 0.01423 20 8 H 1S -0.18973 0.04846 0.23822 -0.07820 0.03627 21 9 C 1S -0.10192 -0.05147 0.19259 -0.06049 -0.01378 22 1PX 0.10625 0.03441 -0.17826 -0.09631 0.11207 23 1PY -0.05216 0.28947 0.06614 -0.07542 -0.03538 24 1PZ 0.09404 0.14279 -0.02824 0.15027 0.02903 25 10 C 1S -0.10776 0.00359 -0.20194 0.07735 0.01245 26 1PX 0.01866 -0.20461 -0.02323 -0.15947 0.02567 27 1PY -0.13195 0.01882 -0.13042 -0.00018 0.02379 28 1PZ -0.03498 -0.23208 -0.02448 0.13320 -0.08834 29 11 C 1S 0.08614 -0.02147 -0.04882 0.00330 -0.00371 30 1PX -0.19242 -0.01481 0.23066 -0.13371 -0.07493 31 1PY 0.13856 0.32308 -0.04179 -0.01151 0.03675 32 1PZ -0.12276 0.13259 0.27543 -0.00255 -0.09422 33 12 C 1S 0.09739 -0.04183 0.04115 -0.01145 -0.00163 34 1PX -0.11157 -0.20708 -0.09407 -0.05508 -0.00447 35 1PY 0.23945 -0.04991 0.27980 -0.15976 0.00225 36 1PZ 0.00749 -0.25396 0.07228 0.00966 -0.07392 37 13 H 1S 0.17566 0.20013 -0.09393 0.02890 0.04086 38 14 H 1S 0.10103 -0.17847 -0.21293 0.04748 0.05549 39 15 H 1S 0.18189 0.14773 0.13355 -0.03746 0.02826 40 16 H 1S 0.10084 -0.21072 0.13493 -0.07765 -0.03594 41 17 S 1S -0.03187 0.05661 -0.05924 -0.02818 -0.06488 42 1PX -0.06203 0.02476 0.03808 0.21774 -0.34960 43 1PY -0.01934 0.00607 -0.07823 -0.12504 -0.19364 44 1PZ 0.06153 0.10183 -0.04226 -0.35098 -0.04442 45 1D 0 -0.01042 -0.01003 0.01307 0.02747 0.01871 46 1D+1 -0.00405 -0.01058 0.00630 0.01264 0.03868 47 1D-1 -0.00604 -0.00947 0.02105 0.01389 0.03305 48 1D+2 0.00445 -0.00744 -0.00372 -0.00860 0.04228 49 1D-2 0.00695 0.00214 0.00771 0.01597 -0.00755 50 18 O 1S 0.06902 -0.03792 0.11003 0.05882 0.29030 51 1PX -0.01217 0.00802 0.06251 0.18291 -0.17771 52 1PY 0.06421 -0.05210 0.11271 0.00596 0.49715 53 1PZ 0.01494 0.06057 -0.03358 -0.25411 -0.10887 54 19 O 1S -0.02522 0.02456 0.01037 -0.07328 -0.25968 55 1PX -0.06849 -0.07656 0.18680 0.42676 0.11806 56 1PY -0.01295 -0.11991 0.01751 0.09822 0.35962 57 1PZ 0.11535 0.05196 -0.02287 -0.17446 0.32362 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02834 -0.05016 -0.02262 0.04489 0.00276 2 1PX 0.03656 0.09623 0.08083 0.02853 -0.19208 3 1PY 0.04078 -0.23737 -0.03057 -0.16044 -0.22119 4 1PZ -0.16146 0.19197 0.06359 0.09632 -0.26347 5 2 C 1S -0.05818 -0.05731 0.01960 -0.07286 0.08065 6 1PX 0.11954 0.20883 -0.10594 -0.10247 0.06851 7 1PY -0.08147 0.28598 0.00213 0.11456 0.26499 8 1PZ -0.02404 0.24678 -0.18124 -0.05571 0.03928 9 3 C 1S -0.00239 0.05704 -0.02051 0.08677 0.06669 10 1PX 0.08830 0.06075 -0.09760 0.02734 -0.13673 11 1PY -0.07356 0.24058 0.01319 -0.07869 0.08466 12 1PZ 0.05954 0.35170 -0.18171 -0.02263 -0.23625 13 4 C 1S -0.00794 0.01973 -0.05440 -0.06015 0.00985 14 1PX 0.07374 -0.08720 0.06340 -0.00205 0.15033 15 1PY 0.23087 0.14875 -0.26755 0.15224 0.17546 16 1PZ -0.07604 -0.08060 0.05558 -0.03506 0.33394 17 5 H 1S -0.07456 0.19902 0.06655 0.14975 -0.14787 18 6 H 1S -0.16426 -0.09943 0.16773 -0.14523 -0.11329 19 7 H 1S -0.03013 -0.28483 0.12006 0.07552 0.18258 20 8 H 1S -0.03170 0.27623 -0.10794 -0.04790 0.19473 21 9 C 1S -0.02943 0.06389 0.03983 0.01768 -0.04794 22 1PX -0.20829 0.15392 0.11818 -0.05718 0.02200 23 1PY 0.04329 -0.19278 -0.03201 0.09036 -0.09061 24 1PZ -0.15762 0.16801 0.14636 -0.00060 -0.09788 25 10 C 1S 0.00135 -0.01614 0.07046 -0.02136 -0.04278 26 1PX -0.06625 -0.09342 0.05973 0.11391 0.08127 27 1PY 0.30187 0.04395 -0.28469 -0.09293 0.06080 28 1PZ 0.07370 -0.05235 -0.04336 0.08577 0.04567 29 11 C 1S 0.00736 0.00820 -0.01623 0.03557 -0.03445 30 1PX 0.16045 -0.20419 -0.12058 0.06083 0.01402 31 1PY -0.19005 0.06459 -0.02450 0.41047 0.23052 32 1PZ 0.08688 -0.11375 -0.11239 0.28385 0.08343 33 12 C 1S 0.00514 -0.01667 0.00598 -0.03883 -0.02538 34 1PX 0.13180 -0.00125 -0.08962 0.27780 -0.20258 35 1PY -0.29825 -0.05379 0.22703 0.10799 -0.02157 36 1PZ -0.01446 -0.01384 0.04674 0.35416 -0.26569 37 13 H 1S -0.16849 0.10078 0.00879 0.27112 0.15717 38 14 H 1S -0.01995 0.09428 0.10285 -0.31298 -0.16076 39 15 H 1S -0.17434 -0.02112 0.11518 -0.22605 0.19414 40 16 H 1S -0.08176 -0.02852 0.08708 0.28991 -0.22510 41 17 S 1S 0.08322 0.01496 0.10243 0.01648 0.02613 42 1PX 0.09767 0.14721 0.24788 0.01319 0.07340 43 1PY -0.22111 -0.01619 -0.22148 -0.05166 -0.07813 44 1PZ 0.22382 0.05500 0.19171 -0.01760 -0.04096 45 1D 0 -0.02786 -0.01573 -0.01901 -0.00639 0.01883 46 1D+1 -0.00696 -0.00168 -0.01656 -0.00019 -0.00072 47 1D-1 0.03849 0.01424 0.04612 0.00329 0.00695 48 1D+2 -0.01768 -0.01380 -0.01102 0.00040 0.02011 49 1D-2 0.04268 0.02790 0.04994 0.00847 0.00593 50 18 O 1S 0.15561 -0.02207 0.11523 0.02898 0.04480 51 1PX 0.18852 0.15502 0.36799 0.03635 0.13895 52 1PY 0.18146 -0.07413 0.10732 0.03685 0.07098 53 1PZ 0.18298 0.09343 0.19441 -0.02587 -0.06798 54 19 O 1S -0.03168 0.06168 0.01910 -0.03925 -0.03518 55 1PX 0.14955 0.02186 0.22515 0.03990 0.08639 56 1PY -0.22468 -0.11550 -0.27620 -0.01802 0.03502 57 1PZ 0.30942 0.03263 0.14434 0.08262 -0.03472 21 22 23 24 25 O O O O O Eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01883 -0.01852 -0.02197 0.01486 0.01092 2 1PX -0.12859 -0.08672 -0.06706 0.07178 -0.16967 3 1PY -0.04817 0.24687 -0.00839 0.03791 -0.07977 4 1PZ 0.11679 -0.08669 0.19177 0.15004 -0.00707 5 2 C 1S -0.02550 -0.01969 0.01619 0.02539 -0.03157 6 1PX -0.11105 0.07841 -0.32468 -0.11156 -0.00657 7 1PY 0.03396 -0.27564 0.05545 -0.01041 0.07454 8 1PZ -0.02629 0.14714 0.05644 -0.21060 0.20368 9 3 C 1S 0.01260 0.00891 -0.01332 0.02246 -0.02814 10 1PX -0.24332 -0.12229 0.14527 0.00530 0.07922 11 1PY -0.07416 0.29029 0.10663 0.02232 -0.22338 12 1PZ 0.08287 -0.07657 0.01736 0.18327 -0.10286 13 4 C 1S -0.01391 0.02473 -0.02008 0.01444 0.01773 14 1PX -0.23393 0.00028 0.00236 -0.17046 -0.02160 15 1PY 0.03478 -0.27170 -0.10090 -0.00939 0.15156 16 1PZ 0.11083 0.14517 -0.05735 -0.13783 0.06847 17 5 H 1S 0.05072 -0.20160 0.08761 0.12572 -0.03968 18 6 H 1S -0.04407 0.23515 0.07047 0.00464 -0.11683 19 7 H 1S 0.03107 -0.04161 -0.10535 -0.13479 0.14196 20 8 H 1S -0.05401 -0.02147 -0.07537 -0.15497 0.13185 21 9 C 1S -0.03446 0.04449 -0.04350 -0.04804 -0.01398 22 1PX -0.22933 0.12086 -0.19119 0.06835 -0.01547 23 1PY -0.12772 -0.22683 -0.13702 -0.01648 0.26740 24 1PZ 0.12678 0.01675 -0.06591 -0.31433 0.14285 25 10 C 1S -0.01101 -0.05922 -0.01306 0.00028 0.02217 26 1PX -0.04343 -0.19092 -0.05770 0.34484 -0.21438 27 1PY -0.04397 0.19148 -0.08723 0.12230 -0.15465 28 1PZ 0.15220 0.04091 0.38586 -0.00614 -0.05708 29 11 C 1S -0.00682 -0.02525 0.02048 0.02433 0.00176 30 1PX -0.11322 -0.11782 0.01471 0.21321 -0.00323 31 1PY -0.01712 0.25474 -0.02108 0.09308 -0.15158 32 1PZ 0.17756 0.01611 0.16148 -0.03940 -0.06425 33 12 C 1S -0.00616 0.03412 -0.00249 0.00934 -0.02433 34 1PX -0.14119 0.13486 -0.31053 0.06155 -0.05711 35 1PY -0.02571 -0.22116 -0.08556 0.04168 0.05387 36 1PZ -0.02458 0.13631 0.00931 -0.25336 0.17106 37 13 H 1S 0.03398 0.19994 0.01433 0.02380 -0.12618 38 14 H 1S -0.05934 -0.09757 -0.08507 -0.08560 0.11971 39 15 H 1S 0.07623 -0.18521 0.14082 0.09521 -0.04079 40 16 H 1S -0.07521 0.04698 -0.14568 -0.11019 0.09707 41 17 S 1S -0.01806 0.01487 -0.01443 -0.00224 -0.01011 42 1PX -0.15771 0.01983 -0.04150 0.07864 -0.01534 43 1PY 0.09067 0.00146 -0.00761 0.02857 0.04084 44 1PZ 0.23819 0.06401 -0.01600 0.01519 0.00996 45 1D 0 -0.01430 -0.00542 -0.06632 0.03507 -0.00389 46 1D+1 0.03724 0.02820 -0.00001 0.03145 0.06184 47 1D-1 0.10348 0.02700 -0.05094 0.05485 0.05399 48 1D+2 -0.05555 0.03048 0.00579 0.07798 0.08047 49 1D-2 -0.03539 0.04145 0.07987 0.04029 0.08797 50 18 O 1S -0.01743 0.00600 -0.00747 0.00336 0.00089 51 1PX -0.34279 0.16688 0.12728 0.37737 0.36497 52 1PY 0.09736 0.01839 -0.12905 0.05512 0.02986 53 1PZ 0.58563 0.18168 -0.15905 0.21966 0.25667 54 19 O 1S 0.09008 0.00607 -0.03965 0.02416 -0.02294 55 1PX 0.11746 -0.13498 -0.29901 -0.06786 -0.26376 56 1PY 0.00411 0.18025 0.00301 0.32011 0.45034 57 1PZ -0.09738 0.02601 0.45176 -0.23554 0.03822 26 27 28 29 30 O O O O V Eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 -0.03077 1 1 C 1S -0.01957 0.02224 -0.00677 0.00624 0.00453 2 1PX 0.38026 -0.15278 -0.21999 -0.14890 -0.32960 3 1PY -0.06028 0.02461 -0.00761 0.05334 0.03017 4 1PZ -0.20117 0.06958 0.15624 0.08971 0.23393 5 2 C 1S 0.03098 0.01031 -0.02568 -0.04645 0.03441 6 1PX 0.21656 0.10205 0.00618 -0.32075 0.21251 7 1PY 0.02133 -0.02843 -0.00460 -0.00728 0.00241 8 1PZ -0.29979 -0.07032 0.00057 0.33082 -0.20898 9 3 C 1S 0.00253 -0.03746 -0.02465 0.03011 0.04542 10 1PX -0.00901 -0.19582 -0.00242 0.31187 0.38703 11 1PY 0.01170 -0.08180 -0.01145 0.10138 0.11439 12 1PZ 0.02213 0.02830 0.03183 -0.11191 -0.14933 13 4 C 1S -0.02445 -0.00937 0.01363 -0.00399 0.00843 14 1PX 0.22723 -0.28869 -0.29736 0.34798 -0.07858 15 1PY -0.00987 -0.01757 0.00324 -0.01350 -0.00504 16 1PZ -0.13253 0.19335 0.13717 -0.16164 0.01466 17 5 H 1S 0.04566 -0.01664 0.01261 -0.03335 0.01407 18 6 H 1S -0.00040 -0.00065 -0.00585 0.03002 0.02012 19 7 H 1S -0.01792 0.04267 -0.02766 -0.02046 -0.00748 20 8 H 1S -0.04877 -0.00289 -0.01168 0.02063 -0.01358 21 9 C 1S -0.00909 -0.02228 -0.01615 0.02095 -0.00099 22 1PX -0.29951 -0.20370 0.01516 -0.08338 0.14625 23 1PY -0.17626 -0.04552 0.05452 -0.06305 0.05732 24 1PZ 0.24399 0.20363 -0.02232 0.09129 -0.15011 25 10 C 1S 0.01217 0.00002 -0.01491 -0.00264 -0.03656 26 1PX -0.05192 0.22515 -0.07132 0.13657 0.10474 27 1PY -0.03677 0.12865 -0.00485 0.05302 0.09012 28 1PZ 0.12349 -0.28621 0.02066 -0.10026 -0.13087 29 11 C 1S 0.00326 -0.00503 0.00382 0.00726 0.01183 30 1PX -0.26777 -0.24801 0.04982 -0.20663 -0.26178 31 1PY -0.12564 -0.12728 0.00756 -0.11293 -0.14225 32 1PZ 0.28285 0.22837 -0.04369 0.20833 0.26858 33 12 C 1S 0.00911 0.00278 0.00236 -0.00995 0.01641 34 1PX -0.08828 0.32173 -0.04935 0.25293 -0.24056 35 1PY -0.05592 0.14031 -0.03366 0.13830 -0.13746 36 1PZ 0.06617 -0.27244 0.06370 -0.25994 0.23394 37 13 H 1S 0.01165 -0.01027 -0.01418 -0.00170 -0.00376 38 14 H 1S -0.01941 0.00782 0.00906 0.00138 -0.00201 39 15 H 1S 0.00872 -0.01984 -0.01311 0.01405 -0.01243 40 16 H 1S -0.01533 0.01971 0.00787 -0.00752 -0.00084 41 17 S 1S 0.07731 -0.08659 0.44587 0.16650 -0.03222 42 1PX 0.00732 -0.07388 0.12425 0.15793 -0.23781 43 1PY 0.01402 0.04304 -0.13944 -0.07876 0.06219 44 1PZ 0.04214 0.05579 0.25370 -0.12200 -0.08093 45 1D 0 0.07786 -0.04278 0.11478 0.02347 0.03151 46 1D+1 -0.01018 -0.01820 -0.05332 0.02125 -0.03513 47 1D-1 -0.03034 -0.05031 -0.11239 0.02885 0.03871 48 1D+2 0.09220 0.00121 0.16221 0.03627 -0.02209 49 1D-2 -0.03752 0.07820 -0.18829 -0.08818 0.01162 50 18 O 1S 0.00853 -0.00700 0.02567 -0.00384 -0.00489 51 1PX 0.14816 0.16952 -0.05922 -0.12304 0.14662 52 1PY 0.10292 -0.14953 0.38217 0.18993 -0.00911 53 1PZ -0.11996 -0.19602 -0.28055 0.15903 0.02609 54 19 O 1S 0.01593 0.05195 0.01685 -0.07104 -0.07898 55 1PX -0.14081 -0.16407 -0.32388 -0.02340 0.22384 56 1PY 0.19376 -0.04146 -0.14000 0.01646 -0.08668 57 1PZ -0.29012 0.26718 -0.22711 -0.11359 -0.12199 31 32 33 34 35 V V V V V Eigenvalues -- -0.01505 0.02235 0.02839 0.04469 0.08418 1 1 C 1S 0.00383 0.00678 0.01460 0.04646 -0.01437 2 1PX 0.17016 -0.06097 0.32943 -0.26547 0.23645 3 1PY 0.01590 -0.00094 -0.00052 0.04184 0.03305 4 1PZ -0.10365 0.02949 -0.22455 0.15663 -0.11152 5 2 C 1S 0.04899 -0.02277 -0.06791 0.01126 -0.06487 6 1PX 0.13945 -0.08554 -0.27822 0.07661 -0.16294 7 1PY 0.00352 0.00636 -0.01298 0.01457 -0.00378 8 1PZ -0.14997 0.07233 0.30882 -0.07947 0.21404 9 3 C 1S 0.01007 -0.00881 -0.04211 -0.02864 0.04265 10 1PX 0.11985 -0.11811 -0.29097 -0.28246 0.28514 11 1PY 0.04873 -0.04055 -0.07943 -0.10837 0.11162 12 1PZ -0.05657 0.04037 0.10684 0.12845 -0.10052 13 4 C 1S 0.01434 0.01217 0.02157 -0.03426 0.01235 14 1PX -0.30609 0.12606 -0.05458 0.35526 -0.22776 15 1PY -0.00353 0.01402 0.01602 -0.00996 0.00491 16 1PZ 0.15984 -0.09650 0.02646 -0.16172 0.17101 17 5 H 1S 0.01341 -0.00747 -0.02408 -0.01982 -0.01667 18 6 H 1S 0.00389 -0.00994 -0.02330 0.00280 0.01751 19 7 H 1S -0.00140 0.00309 -0.01403 -0.01216 0.03219 20 8 H 1S 0.00845 -0.01036 0.00873 0.00358 -0.01359 21 9 C 1S -0.02360 0.01139 0.00109 0.01016 -0.01817 22 1PX 0.06512 0.17897 0.24301 -0.18059 -0.27427 23 1PY 0.07919 0.07653 0.12393 -0.12028 -0.08830 24 1PZ -0.06576 -0.16523 -0.23452 0.15797 0.28998 25 10 C 1S 0.03186 0.00921 0.02808 0.00763 0.01587 26 1PX 0.08548 0.11708 0.18498 0.29433 0.32279 27 1PY -0.00274 0.05185 0.06092 0.13873 0.13154 28 1PZ -0.01882 -0.11567 -0.14195 -0.32240 -0.21985 29 11 C 1S 0.01142 -0.00516 -0.00778 -0.01238 0.01641 30 1PX -0.10294 -0.17882 -0.24034 0.14071 0.19116 31 1PY -0.06517 -0.08403 -0.11287 0.08164 0.08236 32 1PZ 0.12001 0.16370 0.21948 -0.15552 -0.15306 33 12 C 1S -0.00014 -0.00293 -0.01622 0.00512 -0.01022 34 1PX -0.07868 -0.12939 -0.17839 -0.27164 -0.18752 35 1PY -0.03479 -0.05508 -0.06056 -0.13437 -0.07134 36 1PZ 0.07334 0.12325 0.16687 0.25922 0.18182 37 13 H 1S -0.00986 0.00415 0.00387 0.01034 -0.01445 38 14 H 1S 0.00354 -0.00188 -0.00266 -0.00542 0.01122 39 15 H 1S 0.00786 0.00052 0.01047 -0.00642 0.01307 40 16 H 1S -0.00335 -0.00014 -0.00413 0.00438 -0.01350 41 17 S 1S -0.04971 -0.14191 0.12266 0.02403 -0.01199 42 1PX 0.53293 0.29431 -0.18820 0.15867 -0.15682 43 1PY -0.17367 -0.24547 0.16382 0.10931 -0.27237 44 1PZ -0.42129 0.52557 -0.10325 -0.17940 0.09145 45 1D 0 -0.05773 -0.04585 0.01116 -0.00269 -0.04047 46 1D+1 0.01464 0.10244 -0.03628 -0.01003 -0.01122 47 1D-1 0.02460 -0.02040 -0.01900 0.01375 -0.05216 48 1D+2 -0.00577 -0.10119 0.07519 0.07969 -0.10675 49 1D-2 -0.03704 0.07224 -0.04459 -0.03242 0.00149 50 18 O 1S 0.01038 0.09087 -0.05517 -0.04673 0.08248 51 1PX -0.28781 -0.21450 0.13654 -0.03520 0.02459 52 1PY 0.04083 -0.22591 0.12894 0.11058 -0.15410 53 1PZ 0.21222 -0.20564 0.03510 0.05617 0.00557 54 19 O 1S -0.01564 0.10147 -0.00280 0.04183 -0.07405 55 1PX -0.20414 0.05706 -0.07595 -0.12914 0.01477 56 1PY 0.07904 0.33099 -0.19730 -0.03338 0.02198 57 1PZ 0.17888 -0.02631 0.03019 0.13228 -0.16060 36 37 38 39 40 V V V V V Eigenvalues -- 0.10159 0.13393 0.13873 0.15207 0.16633 1 1 C 1S 0.00093 0.00210 -0.00943 0.10610 -0.10755 2 1PX 0.12178 0.00367 0.01825 -0.05789 0.21979 3 1PY 0.03281 0.14198 0.03475 0.05450 0.41872 4 1PZ -0.04984 -0.00561 0.13540 -0.20034 0.29038 5 2 C 1S -0.03143 0.10464 -0.08699 0.13811 0.00494 6 1PX -0.03695 -0.17069 0.23601 -0.27641 -0.05005 7 1PY -0.00649 0.21457 -0.06709 0.24617 0.30883 8 1PZ 0.07054 -0.14759 0.13481 -0.19338 -0.06278 9 3 C 1S 0.03312 0.24533 -0.01130 -0.25996 0.01608 10 1PX 0.23458 -0.18514 -0.00390 0.09499 0.12006 11 1PY 0.07467 0.45348 -0.06229 -0.24893 -0.18493 12 1PZ -0.08567 0.04438 0.14940 -0.09043 0.24822 13 4 C 1S 0.01792 -0.00777 -0.00212 -0.03316 0.09911 14 1PX -0.12775 0.04542 0.11590 -0.12993 0.24005 15 1PY 0.01173 0.07701 0.00467 -0.06399 0.14497 16 1PZ 0.09683 -0.01896 0.12292 -0.14443 0.47579 17 5 H 1S -0.01061 0.09438 -0.11816 0.15426 -0.04963 18 6 H 1S 0.01204 0.15088 -0.00753 -0.04996 0.04953 19 7 H 1S 0.04496 0.02579 0.14287 0.04353 0.15372 20 8 H 1S -0.02952 -0.03793 -0.16353 0.02347 -0.14173 21 9 C 1S 0.01044 -0.12958 0.23478 0.39682 -0.01350 22 1PX -0.05831 -0.13032 0.27145 0.17185 0.04585 23 1PY -0.02457 0.52371 0.21960 -0.14337 -0.15689 24 1PZ 0.09717 0.11585 0.33511 0.14390 -0.09327 25 10 C 1S 0.00454 -0.18172 -0.13347 -0.39615 -0.00496 26 1PX 0.09184 -0.12950 0.35721 -0.12415 -0.18051 27 1PY 0.02950 0.26741 0.11600 0.31480 0.03144 28 1PZ -0.01379 -0.00060 0.48180 -0.01488 -0.12182 29 11 C 1S 0.01130 -0.03958 0.02580 -0.09215 0.02209 30 1PX 0.05467 -0.06722 0.07431 -0.03498 0.01150 31 1PY 0.01678 0.10826 0.00668 0.02543 -0.05314 32 1PZ -0.02878 -0.00397 0.10721 -0.03956 0.00969 33 12 C 1S -0.00584 -0.05303 0.01827 0.05172 -0.01870 34 1PX -0.03517 -0.04822 0.07266 -0.01301 -0.02794 35 1PY -0.00952 0.12022 0.00916 -0.01308 0.03996 36 1PZ 0.03866 0.00881 0.05616 0.00002 -0.03250 37 13 H 1S -0.00524 -0.16849 -0.03512 0.06208 0.05473 38 14 H 1S 0.00803 0.11399 0.14668 0.05955 -0.05230 39 15 H 1S 0.01226 -0.07272 0.12801 -0.07271 -0.06559 40 16 H 1S -0.01141 -0.00787 -0.17247 -0.04766 0.05112 41 17 S 1S -0.01308 -0.00169 0.00299 -0.00012 -0.00126 42 1PX 0.26292 0.00279 -0.01669 0.00923 -0.00174 43 1PY 0.59716 0.01175 -0.02210 -0.00487 -0.01684 44 1PZ 0.21670 -0.00401 -0.01277 -0.00803 -0.00218 45 1D 0 0.10766 0.00463 -0.00165 -0.00453 -0.00195 46 1D+1 0.14304 -0.00725 -0.00770 -0.00543 -0.00475 47 1D-1 0.18718 0.00772 -0.01527 -0.00170 -0.00453 48 1D+2 0.15945 -0.00055 -0.00397 0.00458 -0.00162 49 1D-2 0.07284 -0.00122 -0.00831 0.00266 -0.00748 50 18 O 1S -0.15638 -0.00309 0.00563 0.00033 0.00473 51 1PX -0.03273 0.00152 0.00518 -0.00389 -0.00033 52 1PY 0.25290 0.00433 -0.00866 0.00025 -0.00810 53 1PZ -0.18613 -0.00107 0.00956 0.00262 0.00346 54 19 O 1S 0.14027 0.00261 -0.00235 -0.00069 -0.00073 55 1PX 0.27709 0.01464 -0.02320 -0.01429 -0.01130 56 1PY 0.11870 -0.00796 -0.01030 0.00438 0.00334 57 1PZ 0.20004 -0.00118 -0.00530 0.00783 -0.00601 41 42 43 44 45 V V V V V Eigenvalues -- 0.17305 0.18841 0.19593 0.20803 0.20986 1 1 C 1S 0.16244 0.51335 0.06478 -0.25022 0.18002 2 1PX -0.03432 -0.02112 0.13115 -0.04779 0.08837 3 1PY 0.39975 0.08317 -0.13781 -0.03294 -0.21979 4 1PZ -0.03856 -0.08068 0.21329 -0.03715 0.15712 5 2 C 1S -0.32414 -0.21968 0.17056 0.21945 0.00690 6 1PX 0.19866 0.04056 0.05964 0.06717 -0.06626 7 1PY 0.29074 0.28750 0.01155 -0.09047 -0.09279 8 1PZ 0.09325 -0.02469 0.07595 0.10016 -0.08960 9 3 C 1S -0.30301 0.30019 0.05096 0.05145 -0.29593 10 1PX -0.12413 0.04418 0.00545 -0.07702 0.06860 11 1PY 0.13662 -0.17466 -0.08885 -0.05476 0.23493 12 1PZ -0.27968 0.01845 -0.13391 -0.20520 0.24382 13 4 C 1S 0.20774 -0.31180 0.16059 0.18477 0.00169 14 1PX -0.11537 -0.03829 -0.00075 0.02902 -0.07686 15 1PY 0.28951 -0.26102 -0.03043 -0.00531 -0.01361 16 1PZ -0.26179 0.00229 0.02375 0.02335 -0.16570 17 5 H 1S 0.10637 -0.29716 -0.30485 0.20819 -0.34372 18 6 H 1S 0.16709 0.01343 -0.16975 -0.15908 -0.00870 19 7 H 1S 0.04860 -0.30264 -0.17672 -0.22392 0.49864 20 8 H 1S -0.07337 0.02723 -0.22731 -0.21662 0.13489 21 9 C 1S 0.05497 -0.08460 0.37194 -0.10143 -0.04419 22 1PX -0.05684 0.06752 -0.28406 0.13236 0.01695 23 1PY -0.04342 -0.02649 0.11970 -0.08232 -0.04699 24 1PZ -0.05608 0.03905 -0.21361 0.11759 -0.01084 25 10 C 1S 0.19524 0.14922 0.05289 0.26580 0.16674 26 1PX 0.07148 -0.05908 0.00834 -0.11373 -0.09059 27 1PY -0.06015 0.11021 0.07733 0.36739 0.23019 28 1PZ 0.10315 0.04329 0.04704 0.04465 0.02120 29 11 C 1S -0.06011 0.07696 -0.22723 0.06379 0.01195 30 1PX -0.05153 0.07395 -0.36278 0.15198 0.02614 31 1PY -0.01773 -0.04317 0.17032 -0.17740 -0.12384 32 1PZ -0.07108 0.05806 -0.29335 0.05612 -0.03419 33 12 C 1S -0.08181 -0.11701 -0.02678 -0.17077 -0.11650 34 1PX 0.02821 -0.03187 -0.01376 -0.10395 -0.10256 35 1PY 0.07880 0.17649 0.09618 0.41603 0.25644 36 1PZ 0.04581 0.03706 0.03236 0.10506 0.02028 37 13 H 1S 0.06028 0.00214 -0.08665 0.17149 0.12535 38 14 H 1S -0.05376 -0.00091 -0.07668 -0.04672 -0.10756 39 15 H 1S 0.09137 0.00369 -0.00826 -0.09966 -0.10377 40 16 H 1S -0.03680 -0.02066 -0.04412 -0.10111 -0.01029 41 17 S 1S 0.00657 0.00231 0.00274 0.00132 0.00023 42 1PX -0.01658 -0.00800 0.00029 0.00243 0.00295 43 1PY -0.01056 -0.00562 -0.00317 0.00264 -0.00333 44 1PZ 0.00272 0.01296 -0.00319 -0.00746 -0.00810 45 1D 0 -0.00850 0.00303 0.00366 0.00586 -0.00357 46 1D+1 0.00173 0.01023 0.00300 0.00028 -0.00967 47 1D-1 -0.00592 0.00916 0.00556 0.00203 -0.00901 48 1D+2 -0.00729 -0.01096 -0.00577 -0.00440 0.00519 49 1D-2 -0.00422 0.00037 0.00384 0.00455 -0.00432 50 18 O 1S 0.00164 0.00128 0.00048 -0.00084 0.00054 51 1PX 0.00684 0.00319 -0.00203 -0.00205 -0.00121 52 1PY -0.00064 -0.00224 0.00044 0.00278 -0.00024 53 1PZ -0.00201 -0.00749 0.00138 0.00365 0.00509 54 19 O 1S -0.00322 -0.00155 0.00046 0.00094 -0.00235 55 1PX -0.01575 0.00885 -0.00460 -0.00172 -0.00689 56 1PY -0.01003 0.00515 0.00373 -0.00070 -0.00375 57 1PZ 0.00537 -0.00921 0.00732 0.00656 0.00336 46 47 48 49 50 V V V V V Eigenvalues -- 0.21169 0.21469 0.21974 0.22278 0.22700 1 1 C 1S -0.12118 -0.06194 -0.07430 -0.05254 -0.05378 2 1PX -0.15702 -0.07494 0.12823 0.08977 -0.04028 3 1PY 0.11708 0.09072 0.02613 -0.02151 -0.16179 4 1PZ -0.23557 -0.09981 0.20388 0.14057 -0.06099 5 2 C 1S -0.16228 -0.14113 -0.18597 -0.10868 0.10284 6 1PX 0.00224 0.04505 -0.19255 -0.09717 0.06715 7 1PY -0.11410 -0.08340 -0.20924 -0.14176 -0.08117 8 1PZ -0.04014 -0.00039 -0.26101 -0.13134 0.09647 9 3 C 1S 0.10198 -0.07970 0.04154 0.01354 0.02852 10 1PX 0.11415 0.07404 -0.04522 -0.06648 0.05646 11 1PY -0.05152 -0.06549 -0.07385 -0.10955 -0.14718 12 1PZ 0.25811 0.10171 -0.15738 -0.18725 0.04873 13 4 C 1S -0.21527 0.00002 0.11863 -0.00151 -0.38420 14 1PX 0.06189 0.01950 0.03961 0.00692 -0.02381 15 1PY -0.12497 -0.09524 0.15697 0.26669 0.35136 16 1PZ 0.13966 0.03864 0.07833 0.02294 0.02076 17 5 H 1S 0.33112 0.16396 -0.11729 -0.09502 0.02051 18 6 H 1S 0.04027 -0.09503 0.05172 0.23775 0.57915 19 7 H 1S 0.12084 0.11175 -0.18292 -0.17765 -0.04457 20 8 H 1S 0.20301 0.12757 0.46951 0.26513 -0.11759 21 9 C 1S 0.16366 0.06899 0.04043 0.03836 0.12069 22 1PX -0.14702 -0.03842 -0.03833 0.13343 -0.05846 23 1PY 0.12386 -0.16449 -0.00283 -0.01665 -0.00859 24 1PZ -0.11767 -0.13517 -0.03186 0.13850 -0.08025 25 10 C 1S 0.12415 0.23994 0.03264 -0.05778 0.08266 26 1PX 0.03318 0.01333 -0.04149 0.06459 0.03657 27 1PY 0.09177 0.08408 0.10502 0.03685 0.07357 28 1PZ 0.08207 0.06461 0.00378 0.08035 0.06451 29 11 C 1S -0.03895 0.03084 -0.27222 0.39433 -0.23993 30 1PX -0.22155 -0.07677 0.09869 -0.12166 0.01097 31 1PY -0.13497 0.48745 0.03205 -0.00475 -0.00695 32 1PZ -0.29072 0.17773 0.11804 -0.13432 0.01379 33 12 C 1S -0.08334 -0.03388 -0.11451 0.19040 -0.08589 34 1PX 0.10732 -0.15901 0.15304 -0.11559 -0.16347 35 1PY 0.12351 0.23125 0.04381 0.10997 0.05265 36 1PZ 0.17496 -0.05420 0.18503 -0.06726 -0.14125 37 13 H 1S 0.09135 -0.47140 0.16976 -0.27414 0.17890 38 14 H 1S -0.32223 0.32339 0.31997 -0.39285 0.17018 39 15 H 1S 0.17679 -0.18637 0.24228 -0.26528 -0.15091 40 16 H 1S -0.18646 0.01633 -0.14825 -0.10487 0.20479 41 17 S 1S -0.00189 0.00080 -0.00175 -0.00091 -0.00087 42 1PX -0.00307 -0.00321 -0.00018 0.00057 0.00218 43 1PY 0.00198 -0.00069 0.00315 0.00255 0.00021 44 1PZ 0.00471 0.00169 0.00459 0.00254 -0.00286 45 1D 0 0.00621 -0.00021 -0.00427 -0.00388 0.00905 46 1D+1 0.00682 0.00544 0.00131 0.00131 0.00426 47 1D-1 -0.00663 -0.00697 0.00085 -0.00127 -0.00507 48 1D+2 0.00066 0.00026 0.00255 0.00478 0.00022 49 1D-2 0.00066 -0.00073 0.00701 0.00314 0.00240 50 18 O 1S 0.00012 0.00018 -0.00114 -0.00063 0.00040 51 1PX 0.00119 0.00083 0.00007 -0.00079 -0.00183 52 1PY -0.00143 -0.00004 0.00109 0.00079 -0.00078 53 1PZ -0.00121 0.00002 -0.00423 -0.00196 0.00322 54 19 O 1S -0.00002 -0.00044 0.00133 0.00166 -0.00104 55 1PX 0.00411 -0.00372 0.00358 -0.00027 -0.00021 56 1PY 0.00517 0.00112 0.00088 0.00059 0.00582 57 1PZ -0.00888 -0.00131 -0.00092 0.00012 -0.00277 51 52 53 54 55 V V V V V Eigenvalues -- 0.22841 0.23894 0.27505 0.28504 0.29044 1 1 C 1S -0.02117 0.03326 -0.00250 0.00323 -0.00011 2 1PX -0.00172 -0.01363 -0.00374 0.00150 -0.00509 3 1PY 0.14190 0.05752 -0.00048 0.00411 -0.00179 4 1PZ 0.00936 -0.02713 0.00106 0.00197 0.00773 5 2 C 1S -0.21701 -0.08034 0.00046 -0.01588 0.01945 6 1PX -0.01170 0.03175 0.00551 -0.02390 0.01813 7 1PY -0.07475 0.03341 -0.00171 0.00498 0.00654 8 1PZ -0.08052 0.02376 0.00119 0.01864 -0.03391 9 3 C 1S 0.06100 0.04092 -0.00899 -0.00529 -0.00685 10 1PX -0.02517 0.00334 -0.01619 -0.00978 -0.01259 11 1PY 0.02000 0.04010 -0.00621 -0.00181 0.00301 12 1PZ -0.03825 0.03305 0.02110 0.00226 0.00974 13 4 C 1S 0.16181 0.00788 -0.00413 0.00364 0.00137 14 1PX 0.03966 0.00725 0.00677 0.00262 0.00206 15 1PY -0.15600 -0.07099 0.00105 -0.00088 0.00006 16 1PZ 0.04948 0.01093 -0.00011 -0.00219 -0.00139 17 5 H 1S 0.05734 0.01752 0.00217 -0.00241 -0.00193 18 6 H 1S -0.25044 -0.06140 0.00277 -0.00297 -0.00117 19 7 H 1S -0.05830 0.00402 0.00233 0.00138 0.00171 20 8 H 1S 0.21818 0.03072 -0.00145 0.00390 -0.00163 21 9 C 1S 0.09443 -0.01336 0.00049 -0.00077 -0.00333 22 1PX -0.02142 -0.09198 0.00083 0.00289 0.00281 23 1PY 0.14177 0.07157 0.00035 -0.00035 0.00098 24 1PZ 0.05469 -0.06288 -0.00101 -0.00036 0.00125 25 10 C 1S -0.01374 -0.02572 0.00135 0.00213 -0.00534 26 1PX 0.15775 0.07143 0.00101 0.01222 0.00089 27 1PY 0.03326 -0.20896 -0.00050 -0.00361 -0.00013 28 1PZ 0.18907 -0.01945 0.00129 -0.00906 -0.00654 29 11 C 1S -0.12874 -0.23336 0.00029 0.00106 0.00213 30 1PX -0.00448 0.06337 -0.00093 0.00050 0.00106 31 1PY -0.14810 -0.08666 0.00020 -0.00023 -0.00118 32 1PZ -0.08239 0.02310 -0.00015 0.00124 0.00144 33 12 C 1S -0.13851 0.53332 0.00029 0.00372 0.00179 34 1PX -0.30172 -0.07319 -0.00068 -0.00288 -0.00006 35 1PY -0.08961 0.19302 0.00065 -0.00290 -0.00417 36 1PZ -0.36093 0.00904 -0.00003 0.00152 0.00193 37 13 H 1S 0.21804 0.27067 -0.00047 -0.00017 -0.00036 38 14 H 1S -0.03663 0.13894 -0.00065 -0.00002 -0.00066 39 15 H 1S -0.24200 -0.49192 -0.00077 -0.00175 0.00093 40 16 H 1S 0.49641 -0.41835 -0.00034 -0.00121 -0.00015 41 17 S 1S 0.00038 0.00052 0.11568 -0.00104 0.06753 42 1PX -0.00551 -0.00216 0.00460 0.03518 -0.02575 43 1PY 0.00101 0.00117 0.00329 -0.01121 0.01405 44 1PZ 0.00623 0.00424 -0.01821 -0.02121 -0.06727 45 1D 0 -0.00302 -0.00234 -0.40025 0.79322 -0.00659 46 1D+1 0.00520 0.00539 -0.19954 -0.29396 0.81996 47 1D-1 0.00036 0.00328 0.43107 -0.17709 -0.36524 48 1D+2 -0.00278 -0.00058 -0.26041 -0.21995 -0.20928 49 1D-2 0.00132 -0.00323 0.64469 0.43594 0.31335 50 18 O 1S -0.00071 0.00011 -0.06418 0.00169 -0.04118 51 1PX 0.00312 0.00034 -0.06461 -0.06325 0.00618 52 1PY 0.00038 0.00015 0.19460 0.01626 0.11783 53 1PZ -0.00465 -0.00192 -0.11898 0.06366 0.01584 54 19 O 1S 0.00095 -0.00002 -0.06118 0.00311 -0.04731 55 1PX 0.00192 0.00266 -0.13473 -0.03281 -0.04580 56 1PY -0.00177 -0.00081 -0.06045 0.00982 -0.11888 57 1PZ -0.00189 -0.00189 -0.17356 0.03960 -0.07418 56 57 V V Eigenvalues -- 0.29772 0.32660 1 1 C 1S 0.00392 -0.00084 2 1PX -0.00140 0.00087 3 1PY 0.00338 0.00055 4 1PZ 0.00162 -0.00050 5 2 C 1S -0.00573 -0.00152 6 1PX 0.00026 -0.00085 7 1PY 0.01062 -0.00034 8 1PZ 0.01540 0.00164 9 3 C 1S 0.01719 -0.01428 10 1PX 0.02818 -0.02758 11 1PY 0.00996 -0.00317 12 1PZ -0.01592 0.01315 13 4 C 1S 0.00096 -0.00022 14 1PX -0.00241 0.00036 15 1PY -0.00317 -0.00030 16 1PZ 0.00167 -0.00040 17 5 H 1S -0.00174 0.00026 18 6 H 1S -0.00198 -0.00091 19 7 H 1S -0.00506 0.00006 20 8 H 1S -0.00532 0.00064 21 9 C 1S -0.00076 -0.00071 22 1PX -0.00310 0.00114 23 1PY 0.00115 0.00069 24 1PZ -0.00014 -0.00085 25 10 C 1S 0.00234 0.00056 26 1PX -0.00092 -0.00003 27 1PY -0.00003 0.00184 28 1PZ 0.00244 0.00101 29 11 C 1S -0.00129 0.00009 30 1PX 0.00004 -0.00008 31 1PY -0.00046 0.00021 32 1PZ -0.00010 0.00014 33 12 C 1S -0.00079 -0.00111 34 1PX -0.00067 0.00058 35 1PY 0.00194 0.00054 36 1PZ -0.00042 -0.00046 37 13 H 1S 0.00092 -0.00019 38 14 H 1S 0.00079 -0.00014 39 15 H 1S -0.00080 0.00059 40 16 H 1S -0.00016 0.00082 41 17 S 1S -0.02883 -0.02097 42 1PX 0.00626 -0.08267 43 1PY -0.01390 -0.19708 44 1PZ 0.01386 -0.03228 45 1D 0 -0.24834 0.30919 46 1D+1 -0.20792 0.32993 47 1D-1 -0.50378 0.55535 48 1D+2 0.64837 0.54577 49 1D-2 0.41869 0.16137 50 18 O 1S 0.01954 0.10658 51 1PX -0.11301 -0.08688 52 1PY -0.01903 -0.23162 53 1PZ 0.09247 -0.02850 54 19 O 1S 0.01526 -0.07296 55 1PX 0.13446 -0.08436 56 1PY 0.00317 -0.16522 57 1PZ -0.04463 -0.04245 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.02176 0.94280 3 1PY -0.03360 -0.02744 0.97482 4 1PZ 0.05852 0.06800 -0.02357 0.98002 5 2 C 1S 0.29602 0.05269 0.49199 -0.08431 1.12057 6 1PX -0.03672 0.47353 -0.06181 -0.25391 0.06161 7 1PY -0.49039 -0.02376 -0.62866 0.06146 0.04144 8 1PZ 0.04752 -0.34410 0.09801 0.34732 0.01001 9 3 C 1S 0.00320 0.01749 -0.00394 -0.00728 -0.02762 10 1PX 0.00469 0.05679 0.00635 -0.05583 -0.03948 11 1PY -0.00181 0.00961 0.00587 -0.03108 -0.01705 12 1PZ -0.00878 -0.00426 0.01303 0.02590 0.00071 13 4 C 1S 0.28481 -0.23935 -0.26116 -0.33555 0.00074 14 1PX 0.18662 0.32246 -0.17251 -0.43259 -0.00564 15 1PY 0.27031 -0.19040 -0.12322 -0.27472 -0.01059 16 1PZ 0.36158 -0.45948 -0.30335 -0.16419 -0.00045 17 5 H 1S 0.57055 0.39629 -0.36557 0.59042 -0.02202 18 6 H 1S -0.01478 0.01744 0.00208 0.00318 0.03948 19 7 H 1S 0.04486 -0.03818 -0.03204 -0.04143 0.01083 20 8 H 1S -0.01357 -0.01395 -0.00947 0.01673 0.56478 21 9 C 1S -0.02153 0.01865 -0.00195 0.00516 -0.01360 22 1PX -0.01033 -0.01544 0.00675 0.02210 -0.00842 23 1PY 0.01083 -0.05245 -0.01010 0.01784 -0.01191 24 1PZ -0.00937 0.01054 -0.01404 -0.00909 -0.01301 25 10 C 1S -0.00180 -0.00977 -0.01131 0.01789 0.26601 26 1PX -0.00388 -0.01127 -0.02280 0.02555 0.33583 27 1PY 0.00131 0.03012 0.00218 -0.01116 -0.21771 28 1PZ 0.00060 -0.00760 -0.00178 0.00766 0.23280 29 11 C 1S 0.00387 -0.00171 0.00166 -0.00079 0.01853 30 1PX 0.00641 -0.01862 0.00195 0.01107 0.02734 31 1PY -0.00166 -0.00481 0.00074 0.00620 -0.00213 32 1PZ 0.00396 0.01224 -0.00055 -0.01418 0.01013 33 12 C 1S 0.01985 0.01591 0.02845 -0.01493 -0.01837 34 1PX 0.02967 -0.08098 0.04643 0.05240 -0.03109 35 1PY -0.01220 -0.06745 -0.01488 0.04687 0.01158 36 1PZ -0.02095 0.09051 -0.03753 -0.05741 -0.00853 37 13 H 1S -0.00202 0.00552 0.00098 -0.00055 0.00503 38 14 H 1S -0.00127 -0.00340 -0.00180 0.00184 -0.00817 39 15 H 1S -0.00603 -0.00991 -0.00933 0.00943 0.05530 40 16 H 1S 0.00392 0.00101 0.00501 -0.00313 -0.01958 41 17 S 1S -0.00804 -0.07887 0.00015 0.05525 0.01507 42 1PX -0.01045 -0.08487 -0.00195 0.06543 -0.07999 43 1PY -0.00971 0.01171 -0.00910 0.00082 0.01050 44 1PZ 0.00700 0.03302 0.00450 -0.02070 0.10933 45 1D 0 0.00001 0.01679 -0.00015 -0.01111 0.01643 46 1D+1 -0.00135 -0.01382 -0.00244 0.01219 -0.02086 47 1D-1 -0.00283 0.01037 -0.00544 -0.00716 -0.00838 48 1D+2 -0.00552 -0.02375 -0.00270 0.01913 0.00595 49 1D-2 0.00485 0.03206 0.00373 -0.02482 0.00709 50 18 O 1S 0.00540 0.01206 0.00389 -0.01091 0.00262 51 1PX -0.00010 0.05688 -0.00445 -0.04043 0.03643 52 1PY -0.01368 -0.05647 -0.00869 0.04312 -0.01262 53 1PZ 0.00109 -0.03299 0.00246 0.01945 -0.04791 54 19 O 1S -0.00324 -0.01062 -0.00106 0.01123 0.00871 55 1PX 0.01048 0.13567 -0.00241 -0.10116 0.01719 56 1PY 0.00458 0.02842 0.00352 -0.01730 -0.00408 57 1PZ -0.01583 -0.07036 -0.00405 0.05219 -0.02670 6 7 8 9 10 6 1PX 1.08886 7 1PY 0.02642 1.02310 8 1PZ -0.03471 0.03542 1.11325 9 3 C 1S -0.01508 0.01033 0.03402 1.12765 10 1PX -0.20460 0.01351 0.19671 -0.04637 0.80897 11 1PY -0.04383 -0.01540 0.06361 -0.03413 -0.03047 12 1PZ 0.07450 0.01037 -0.07516 -0.04652 0.09329 13 4 C 1S 0.00745 0.00958 0.00613 0.29439 0.16692 14 1PX -0.06198 0.01517 0.06321 -0.14789 0.48985 15 1PY 0.00537 0.02470 -0.01666 0.24746 0.15108 16 1PZ 0.04240 0.02132 -0.02325 -0.41320 -0.45097 17 5 H 1S 0.00294 0.02562 -0.00204 0.04056 0.00269 18 6 H 1S -0.01812 -0.06034 0.01926 -0.01773 -0.01060 19 7 H 1S 0.00404 -0.00242 -0.00824 0.57151 -0.22611 20 8 H 1S 0.40255 0.43901 0.53222 0.01159 0.01584 21 9 C 1S 0.01723 -0.00731 0.02656 0.26428 -0.13753 22 1PX 0.01045 -0.01211 0.01136 0.17141 0.10797 23 1PY 0.02338 0.00015 0.02425 -0.42966 0.26658 24 1PZ 0.02315 -0.01171 0.01826 -0.05107 -0.04554 25 10 C 1S -0.33028 0.21590 -0.26800 -0.01025 0.01460 26 1PX -0.20936 0.26359 -0.36974 0.00861 0.01136 27 1PY 0.27324 -0.07646 0.17237 0.00850 -0.02405 28 1PZ -0.35484 0.17367 -0.04319 0.01222 -0.00885 29 11 C 1S -0.02881 0.01377 -0.01412 -0.01911 0.00186 30 1PX 0.00167 0.01349 -0.04659 -0.00934 0.02685 31 1PY 0.02831 -0.00627 -0.01323 0.03279 0.02158 32 1PZ -0.05267 0.01555 0.01919 -0.00109 -0.03195 33 12 C 1S 0.00256 -0.01546 -0.00032 0.01876 -0.01789 34 1PX -0.01693 -0.01421 0.04671 0.01127 0.04186 35 1PY -0.02843 0.00660 -0.00913 -0.02272 0.04920 36 1PZ 0.02545 0.00506 -0.02715 -0.01480 -0.04151 37 13 H 1S -0.00276 0.00196 -0.00693 0.05666 -0.02088 38 14 H 1S 0.00978 -0.00503 0.01044 -0.02032 0.00550 39 15 H 1S -0.04936 0.04071 -0.03980 0.00500 0.00415 40 16 H 1S 0.01684 -0.01040 0.01288 -0.00780 0.00354 41 17 S 1S 0.05290 0.00028 -0.07186 0.02225 0.10859 42 1PX -0.13441 -0.00698 0.19635 0.00295 0.06418 43 1PY 0.02436 0.02749 -0.03059 -0.02203 -0.03389 44 1PZ 0.25974 0.00111 -0.27040 -0.03324 -0.03271 45 1D 0 0.03702 0.00301 -0.03082 -0.00239 -0.01184 46 1D+1 -0.03036 -0.00047 0.04920 0.00123 -0.00329 47 1D-1 -0.03226 0.01148 0.03517 0.00105 -0.03533 48 1D+2 0.01248 0.00452 -0.02587 0.00203 0.04260 49 1D-2 0.01372 -0.00544 -0.01025 -0.00400 -0.03796 50 18 O 1S 0.00463 -0.00613 -0.00503 0.00093 -0.01025 51 1PX 0.05897 0.00721 -0.08550 -0.00319 -0.03329 52 1PY -0.02335 0.00833 0.02051 0.00765 0.05310 53 1PZ -0.10687 -0.00262 0.10609 0.01148 0.00508 54 19 O 1S 0.03946 0.00194 -0.03313 -0.00037 0.08091 55 1PX -0.01038 0.01170 0.00878 -0.09428 -0.37810 56 1PY -0.00497 -0.00331 0.02539 -0.03046 -0.09878 57 1PZ -0.03372 -0.00086 0.04403 0.03048 0.13330 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.05967 0.98537 13 4 C 1S -0.22779 0.40211 1.10374 14 1PX 0.25819 -0.42723 -0.01117 1.13450 15 1PY -0.04552 0.26675 -0.07374 -0.00859 1.08362 16 1PZ 0.22255 -0.27559 0.00982 -0.06321 -0.00090 17 5 H 1S -0.03270 0.05707 -0.01923 -0.00803 -0.01305 18 6 H 1S -0.00647 -0.00901 0.57446 0.05270 -0.79000 19 7 H 1S -0.40278 -0.64969 -0.02076 0.00992 -0.01400 20 8 H 1S 0.00579 -0.00127 0.04527 0.02960 0.03780 21 9 C 1S 0.45197 0.04960 -0.00492 0.01439 -0.01993 22 1PX 0.28830 -0.02808 -0.00362 0.01193 -0.01330 23 1PY -0.56453 -0.09057 0.00903 -0.00519 0.02477 24 1PZ -0.09709 0.11726 0.00176 -0.01470 0.01898 25 10 C 1S -0.02070 -0.01115 -0.02038 0.01000 -0.01470 26 1PX 0.02139 0.00574 -0.00581 -0.00527 -0.00628 27 1PY 0.01199 0.00127 0.01528 -0.02033 0.00974 28 1PZ 0.02747 0.01068 -0.00338 0.05215 -0.00214 29 11 C 1S -0.00833 0.01120 0.01958 0.00322 0.01631 30 1PX -0.01287 -0.00984 0.03720 -0.09730 0.02333 31 1PY 0.02987 -0.00235 -0.00201 -0.05684 -0.00279 32 1PZ -0.02279 0.00508 -0.00878 0.09986 -0.00030 33 12 C 1S 0.02896 0.00785 0.00308 -0.00400 0.00079 34 1PX 0.02094 -0.01189 0.00301 0.01728 -0.00042 35 1PY -0.03120 -0.01610 -0.00535 0.01396 -0.00303 36 1PZ -0.02353 0.01315 -0.00342 -0.02193 -0.00033 37 13 H 1S 0.07226 0.00025 -0.00696 -0.00123 -0.00863 38 14 H 1S -0.02325 -0.00332 0.00447 -0.00076 0.00502 39 15 H 1S 0.00796 -0.00038 -0.00198 0.00725 -0.00181 40 16 H 1S -0.01287 -0.00275 -0.00094 -0.00476 -0.00046 41 17 S 1S 0.03155 -0.04277 -0.00026 -0.01220 -0.00048 42 1PX 0.02667 -0.01916 -0.00115 0.08089 -0.00051 43 1PY -0.01570 0.01784 -0.00036 -0.05916 -0.00442 44 1PZ -0.00229 0.01783 -0.00985 -0.18784 -0.01640 45 1D 0 -0.00521 0.00617 0.00416 -0.00930 0.00277 46 1D+1 -0.00224 0.00040 0.00170 0.01338 0.00044 47 1D-1 -0.01348 0.01101 0.00192 0.03541 0.00404 48 1D+2 0.01208 -0.01210 0.00217 -0.02818 -0.00113 49 1D-2 -0.01240 0.01058 -0.00249 -0.00815 -0.00099 50 18 O 1S -0.00170 0.00317 0.00008 0.00606 0.00062 51 1PX -0.01298 0.00936 0.00184 -0.05656 0.00018 52 1PY 0.01348 -0.01971 0.00009 0.01238 0.00013 53 1PZ -0.00134 -0.00364 0.00402 0.10394 0.00777 54 19 O 1S 0.02931 -0.02673 -0.00277 -0.07540 -0.00479 55 1PX -0.13393 0.15282 -0.00050 0.06070 0.00660 56 1PY -0.00432 0.03771 0.00523 -0.00491 -0.00117 57 1PZ 0.04290 -0.02693 -0.01551 -0.00530 -0.00603 16 17 18 19 20 16 1PZ 1.01793 17 5 H 1S -0.02054 0.86339 18 6 H 1S 0.01526 -0.01284 0.83327 19 7 H 1S 0.02342 -0.01503 -0.01180 0.85683 20 8 H 1S 0.04461 -0.01422 -0.01022 0.00875 0.83223 21 9 C 1S 0.01041 0.00418 0.04494 -0.02155 0.04052 22 1PX 0.01098 0.00123 0.03046 -0.01446 0.02411 23 1PY -0.02494 -0.00503 -0.05921 0.03557 0.03186 24 1PZ 0.00414 0.00271 -0.01109 -0.00415 0.04168 25 10 C 1S -0.01178 0.04528 0.00584 0.03913 -0.01132 26 1PX -0.02020 0.05305 0.00253 -0.02724 -0.00987 27 1PY 0.01322 -0.03083 -0.00618 -0.03151 0.01536 28 1PZ -0.03493 0.02704 0.00387 -0.04129 0.00184 29 11 C 1S -0.03105 0.00459 -0.00506 -0.00920 -0.00598 30 1PX -0.00551 0.00937 -0.01083 -0.01483 -0.00905 31 1PY 0.03226 0.00057 0.00279 -0.00678 -0.00085 32 1PZ -0.04106 -0.00200 0.00089 0.00323 -0.00313 33 12 C 1S 0.00145 -0.00612 0.00453 -0.00740 -0.00964 34 1PX -0.00879 -0.01359 0.00685 -0.00375 -0.00264 35 1PY -0.00940 0.00534 -0.00263 0.00874 0.00707 36 1PZ 0.01119 0.00848 -0.00624 0.00734 0.00782 37 13 H 1S 0.01242 0.00059 0.01036 0.00193 -0.00310 38 14 H 1S -0.00474 -0.00053 -0.00377 0.01823 0.00943 39 15 H 1S -0.00565 0.01050 0.00097 -0.00342 0.00520 40 16 H 1S 0.00383 -0.00367 -0.00056 0.00987 0.01701 41 17 S 1S 0.00210 0.00853 0.00648 0.00617 -0.00072 42 1PX -0.04025 -0.00927 0.00129 -0.01827 0.00107 43 1PY 0.02306 0.00104 -0.00506 -0.01291 0.00707 44 1PZ 0.11137 0.01663 0.00535 -0.01984 0.01509 45 1D 0 -0.00121 0.00102 -0.00228 -0.00165 0.00597 46 1D+1 -0.00850 -0.00081 -0.00015 0.00266 0.00347 47 1D-1 -0.02166 -0.00161 -0.00306 0.00775 0.00709 48 1D+2 0.00877 0.00292 0.00102 -0.00584 -0.00388 49 1D-2 0.00867 -0.00101 -0.00035 0.00680 0.00258 50 18 O 1S -0.00050 -0.00048 0.00058 0.00226 0.00013 51 1PX 0.02639 0.00519 -0.00236 0.00556 -0.00067 52 1PY -0.01369 0.00171 0.00048 -0.00058 -0.00153 53 1PZ -0.06092 -0.00743 -0.00163 0.00879 -0.00551 54 19 O 1S 0.03685 0.00423 0.00572 -0.00384 0.00359 55 1PX -0.02661 -0.00580 -0.01750 -0.00328 0.01320 56 1PY 0.00177 -0.00261 -0.00511 -0.01071 0.01015 57 1PZ 0.01436 0.00426 0.01252 -0.00374 0.00531 21 22 23 24 25 21 9 C 1S 1.10025 22 1PX 0.01663 0.97745 23 1PY -0.00497 0.00777 0.96962 24 1PZ 0.01317 -0.00636 -0.00359 0.97456 25 10 C 1S 0.27440 0.19663 0.25652 0.33925 1.08380 26 1PX -0.20876 0.02052 -0.15286 -0.30779 -0.00081 27 1PY -0.25405 -0.13241 -0.11308 -0.31891 -0.00365 28 1PZ -0.33939 -0.29279 -0.33642 -0.23549 -0.00869 29 11 C 1S 0.33159 -0.36347 0.17272 -0.29134 -0.01106 30 1PX 0.38347 0.10463 0.36720 -0.67632 -0.01710 31 1PY -0.17388 0.36251 0.13942 -0.03485 -0.01467 32 1PZ 0.30895 -0.67036 -0.02622 0.22594 -0.01658 33 12 C 1S -0.01216 -0.00425 -0.01107 -0.01077 0.33246 34 1PX 0.01092 0.01068 -0.00139 -0.00299 0.13224 35 1PY 0.01987 0.01923 0.01200 0.02076 -0.49621 36 1PZ 0.01950 0.00862 0.00728 0.02494 -0.10975 37 13 H 1S -0.00678 0.00758 0.00969 0.01349 -0.01734 38 14 H 1S -0.00897 0.01146 -0.01726 -0.00044 0.05333 39 15 H 1S -0.01743 -0.01021 -0.01479 -0.01767 -0.00919 40 16 H 1S 0.05406 0.03083 0.04468 0.05494 -0.00863 41 17 S 1S -0.00282 0.00631 0.00658 -0.00424 -0.00673 42 1PX 0.00782 -0.00791 -0.02510 0.00223 -0.03424 43 1PY -0.00922 -0.01145 0.01447 0.00596 0.01314 44 1PZ -0.01924 -0.03832 0.00853 0.01859 0.00400 45 1D 0 -0.00160 -0.00133 0.00101 -0.00083 -0.00057 46 1D+1 -0.00010 0.00088 0.00102 -0.00056 -0.00753 47 1D-1 0.00503 0.00843 -0.00303 -0.00387 0.00394 48 1D+2 -0.00624 -0.00075 0.01068 0.00034 0.00252 49 1D-2 -0.00344 -0.00415 0.00092 0.00105 0.00087 50 18 O 1S 0.00180 0.00095 -0.00319 0.00009 -0.00087 51 1PX -0.00548 0.00125 0.01710 -0.00035 0.02309 52 1PY -0.00097 0.00541 0.00620 -0.00434 -0.00504 53 1PZ 0.01134 0.01670 -0.00775 -0.00610 -0.00623 54 19 O 1S -0.00806 -0.01664 -0.00226 0.00874 -0.00414 55 1PX 0.01699 -0.00767 -0.01479 0.01204 0.02669 56 1PY -0.01045 0.01170 0.01089 -0.01346 -0.01003 57 1PZ -0.01039 -0.00854 0.00201 0.00503 -0.01771 26 27 28 29 30 26 1PX 0.94744 27 1PY 0.00610 0.95044 28 1PZ -0.02256 -0.00344 0.94873 29 11 C 1S 0.00854 0.00468 0.01002 1.12366 30 1PX 0.00557 0.01878 0.01592 -0.04879 1.02643 31 1PY -0.00087 0.00980 0.00532 0.02264 -0.00603 32 1PZ 0.00724 0.01541 0.01393 -0.04011 0.00984 33 12 C 1S -0.12836 0.46866 0.09932 -0.01918 0.00431 34 1PX 0.46247 0.35680 -0.31784 0.01499 -0.13017 35 1PY 0.35379 -0.43447 -0.30712 -0.00177 -0.05496 36 1PZ -0.31716 -0.31515 0.44287 0.01034 0.11351 37 13 H 1S 0.01117 0.01250 0.01829 0.55456 -0.29586 38 14 H 1S -0.03557 -0.03881 -0.05588 0.55738 -0.32179 39 15 H 1S -0.01032 -0.00962 -0.01690 0.00049 0.00285 40 16 H 1S 0.01841 -0.00699 0.01127 0.00722 -0.00280 41 17 S 1S -0.00476 0.00288 -0.00248 0.00395 -0.01895 42 1PX -0.06295 0.01398 0.03573 -0.00335 -0.01260 43 1PY 0.02730 0.00239 -0.01402 0.00125 -0.00186 44 1PZ 0.01224 0.00018 -0.00758 0.00335 0.00241 45 1D 0 0.00191 0.00053 -0.00071 -0.00010 -0.00039 46 1D+1 -0.01667 0.00402 0.00417 -0.00046 -0.00210 47 1D-1 0.00605 -0.00233 0.00078 -0.00167 0.00681 48 1D+2 0.00522 -0.00146 -0.00274 0.00220 -0.01198 49 1D-2 0.00092 -0.00140 0.00043 -0.00019 0.00603 50 18 O 1S -0.00150 -0.00140 0.00122 -0.00056 0.00359 51 1PX 0.02397 -0.01454 -0.00383 0.00158 0.00953 52 1PY -0.00813 0.00431 0.00240 0.00135 -0.01381 53 1PZ -0.01282 0.00084 0.00593 -0.00222 0.00179 54 19 O 1S -0.00427 0.00345 0.00176 0.00322 -0.00762 55 1PX 0.03340 -0.01388 -0.00614 -0.01087 0.05877 56 1PY -0.00751 0.00340 0.00250 -0.00033 -0.01306 57 1PZ -0.01655 0.01027 0.00273 0.00570 -0.01712 31 32 33 34 35 31 1PY 1.12477 32 1PZ 0.05622 1.04498 33 12 C 1S -0.01526 -0.00835 1.12163 34 1PX -0.04771 0.12262 -0.01798 1.09721 35 1PY -0.04365 0.06148 0.06127 0.00323 1.03472 36 1PZ 0.07118 -0.11567 0.01574 0.05518 0.00181 37 13 H 1S 0.74815 0.08212 0.00134 -0.00701 -0.00571 38 14 H 1S -0.46747 -0.57577 0.00680 -0.00550 0.00296 39 15 H 1S 0.00683 0.00962 0.55616 -0.57700 0.38142 40 16 H 1S 0.00527 0.00186 0.55653 0.36802 0.41222 41 17 S 1S -0.01400 0.02509 0.00418 -0.00799 -0.01079 42 1PX -0.00060 0.00430 -0.00152 0.02593 0.01027 43 1PY -0.00407 0.00475 -0.00040 0.00002 0.00129 44 1PZ -0.00532 0.00482 0.00622 -0.05343 -0.03388 45 1D 0 -0.00020 0.00059 0.00050 -0.00602 -0.00312 46 1D+1 -0.00075 0.00153 0.00021 0.00106 -0.00130 47 1D-1 0.00561 -0.00931 -0.00192 0.00972 0.00705 48 1D+2 -0.00884 0.01520 0.00018 0.00100 0.00065 49 1D-2 0.00307 -0.00555 0.00053 -0.00510 -0.00201 50 18 O 1S 0.00263 -0.00444 -0.00052 -0.00347 -0.00170 51 1PX 0.00211 -0.00570 0.00077 0.00525 0.00701 52 1PY -0.00842 0.01536 0.00090 0.01207 0.00334 53 1PZ 0.00476 -0.00637 -0.00317 0.02446 0.01380 54 19 O 1S -0.00808 0.01341 0.00189 -0.00993 -0.00803 55 1PX 0.04062 -0.07513 -0.00464 0.01960 0.01871 56 1PY -0.00630 0.01392 0.00075 -0.01445 -0.00915 57 1PZ -0.01360 0.02441 0.00285 0.00046 -0.00542 36 37 38 39 40 36 1PZ 1.10446 37 13 H 1S -0.00925 0.83888 38 14 H 1S -0.00219 0.00345 0.84340 39 15 H 1S -0.41749 0.03914 -0.00153 0.84105 40 16 H 1S 0.58962 -0.00193 0.00619 0.00614 0.83898 41 17 S 1S 0.00870 -0.00176 0.00090 -0.00176 0.00106 42 1PX -0.02155 0.00265 -0.00147 -0.00456 -0.00155 43 1PY -0.00028 -0.00240 0.00103 0.00189 0.00095 44 1PZ 0.05091 -0.00474 0.00051 -0.00188 0.00120 45 1D 0 0.00523 -0.00004 -0.00007 0.00020 -0.00002 46 1D+1 -0.00013 -0.00010 0.00019 -0.00138 0.00011 47 1D-1 -0.01035 0.00147 -0.00040 0.00157 -0.00049 48 1D+2 -0.00081 -0.00194 0.00103 -0.00018 0.00024 49 1D-2 0.00472 -0.00012 -0.00026 0.00006 -0.00010 50 18 O 1S 0.00289 0.00059 -0.00026 0.00030 0.00018 51 1PX -0.00687 -0.00222 0.00108 0.00187 -0.00078 52 1PY -0.01040 -0.00096 0.00064 -0.00077 0.00090 53 1PZ -0.02316 0.00272 -0.00041 0.00086 0.00052 54 19 O 1S 0.01022 -0.00177 0.00038 -0.00132 0.00001 55 1PX -0.02163 0.00520 -0.00251 0.00578 -0.00036 56 1PY 0.01419 0.00001 0.00016 -0.00109 -0.00038 57 1PZ 0.00132 -0.00273 0.00029 -0.00317 -0.00020 41 42 43 44 45 41 17 S 1S 1.88224 42 1PX 0.16258 0.81783 43 1PY -0.13070 -0.04540 0.79129 44 1PZ 0.15661 0.02693 -0.02552 0.86872 45 1D 0 0.07641 0.04073 -0.06506 0.01181 0.06628 46 1D+1 -0.02227 -0.05963 -0.00750 -0.05537 -0.00774 47 1D-1 -0.04965 -0.03488 -0.04777 -0.01392 -0.01817 48 1D+2 0.09718 0.02944 -0.10423 0.06301 0.06962 49 1D-2 -0.12757 -0.04136 0.02791 -0.07522 -0.07652 50 18 O 1S 0.06612 0.05130 0.35354 -0.06438 -0.05956 51 1PX -0.10841 0.58326 -0.24631 0.02511 -0.00990 52 1PY -0.16634 -0.11810 -0.64487 0.26436 0.18060 53 1PZ -0.02200 -0.00620 0.16471 0.50314 -0.08849 54 19 O 1S 0.04117 -0.20648 -0.18873 -0.17910 -0.02533 55 1PX 0.08465 0.14642 -0.37082 -0.40337 -0.02806 56 1PY 0.17334 -0.47372 0.08152 -0.43244 0.06326 57 1PZ 0.03587 -0.43128 -0.31492 0.13936 -0.22855 46 47 48 49 50 46 1D+1 0.02974 47 1D-1 0.04090 0.09139 48 1D+2 -0.00180 -0.03127 0.12368 49 1D-2 0.02944 0.04561 -0.05682 0.15888 50 18 O 1S 0.00316 -0.00264 -0.08997 0.05886 1.87499 51 1PX 0.01894 0.03563 0.14325 0.27830 0.05917 52 1PY 0.01904 0.04230 0.23898 -0.23040 0.25416 53 1PZ 0.11654 0.31128 -0.10796 0.09869 -0.02865 54 19 O 1S 0.04243 0.06504 -0.04044 0.08474 0.04407 55 1PX 0.03590 0.19225 -0.22029 0.06089 0.05212 56 1PY 0.16181 0.12275 0.16510 0.11713 -0.03648 57 1PZ 0.02103 0.01695 -0.13231 0.28908 0.08701 51 52 53 54 55 51 1PX 1.59887 52 1PY -0.09272 1.44889 53 1PZ 0.01670 -0.00437 1.68967 54 19 O 1S 0.05813 -0.05507 0.08067 1.88943 55 1PX -0.13469 -0.01125 0.16602 -0.08514 1.51493 56 1PY 0.23834 0.12130 0.14695 -0.14972 -0.12748 57 1PZ 0.11575 -0.15434 -0.05942 -0.13249 0.01760 56 57 56 1PY 1.55291 57 1PZ -0.10469 1.65355 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10803 2 1PX 0.00000 0.94280 3 1PY 0.00000 0.00000 0.97482 4 1PZ 0.00000 0.00000 0.00000 0.98002 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12057 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08886 7 1PY 0.00000 1.02310 8 1PZ 0.00000 0.00000 1.11325 9 3 C 1S 0.00000 0.00000 0.00000 1.12765 10 1PX 0.00000 0.00000 0.00000 0.00000 0.80897 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95527 12 1PZ 0.00000 0.98537 13 4 C 1S 0.00000 0.00000 1.10374 14 1PX 0.00000 0.00000 0.00000 1.13450 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08362 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01793 17 5 H 1S 0.00000 0.86339 18 6 H 1S 0.00000 0.00000 0.83327 19 7 H 1S 0.00000 0.00000 0.00000 0.85683 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83223 21 9 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 10 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.10025 22 1PX 0.00000 0.97745 23 1PY 0.00000 0.00000 0.96962 24 1PZ 0.00000 0.00000 0.00000 0.97456 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08380 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 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.94744 27 1PY 0.00000 0.95044 28 1PZ 0.00000 0.00000 0.94873 29 11 C 1S 0.00000 0.00000 0.00000 1.12366 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02643 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12477 32 1PZ 0.00000 1.04498 33 12 C 1S 0.00000 0.00000 1.12163 34 1PX 0.00000 0.00000 0.00000 1.09721 35 1PY 0.00000 0.00000 0.00000 0.00000 1.03472 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.10446 37 13 H 1S 0.00000 0.83888 38 14 H 1S 0.00000 0.00000 0.84340 39 15 H 1S 0.00000 0.00000 0.00000 0.84105 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83898 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 1.88224 42 1PX 0.00000 0.81783 43 1PY 0.00000 0.00000 0.79129 44 1PZ 0.00000 0.00000 0.00000 0.86872 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06628 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 0.02974 47 1D-1 0.00000 0.09139 48 1D+2 0.00000 0.00000 0.12368 49 1D-2 0.00000 0.00000 0.00000 0.15888 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87499 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 1.59887 52 1PY 0.00000 1.44889 53 1PZ 0.00000 0.00000 1.68967 54 19 O 1S 0.00000 0.00000 0.00000 1.88943 55 1PX 0.00000 0.00000 0.00000 0.00000 1.51493 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 1.55291 57 1PZ 0.00000 1.65355 Gross orbital populations: 1 1 1 C 1S 1.10803 2 1PX 0.94280 3 1PY 0.97482 4 1PZ 0.98002 5 2 C 1S 1.12057 6 1PX 1.08886 7 1PY 1.02310 8 1PZ 1.11325 9 3 C 1S 1.12765 10 1PX 0.80897 11 1PY 0.95527 12 1PZ 0.98537 13 4 C 1S 1.10374 14 1PX 1.13450 15 1PY 1.08362 16 1PZ 1.01793 17 5 H 1S 0.86339 18 6 H 1S 0.83327 19 7 H 1S 0.85683 20 8 H 1S 0.83223 21 9 C 1S 1.10025 22 1PX 0.97745 23 1PY 0.96962 24 1PZ 0.97456 25 10 C 1S 1.08380 26 1PX 0.94744 27 1PY 0.95044 28 1PZ 0.94873 29 11 C 1S 1.12366 30 1PX 1.02643 31 1PY 1.12477 32 1PZ 1.04498 33 12 C 1S 1.12163 34 1PX 1.09721 35 1PY 1.03472 36 1PZ 1.10446 37 13 H 1S 0.83888 38 14 H 1S 0.84340 39 15 H 1S 0.84105 40 16 H 1S 0.83898 41 17 S 1S 1.88224 42 1PX 0.81783 43 1PY 0.79129 44 1PZ 0.86872 45 1D 0 0.06628 46 1D+1 0.02974 47 1D-1 0.09139 48 1D+2 0.12368 49 1D-2 0.15888 50 18 O 1S 1.87499 51 1PX 1.59887 52 1PY 1.44889 53 1PZ 1.68967 54 19 O 1S 1.88943 55 1PX 1.51493 56 1PY 1.55291 57 1PZ 1.65355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345790 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339791 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863391 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832230 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.021874 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.930404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319847 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358027 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838875 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841049 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838984 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830060 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612421 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610825 Mulliken charges: 1 1 C -0.005672 2 C -0.345790 3 C 0.122743 4 C -0.339791 5 H 0.136609 6 H 0.166727 7 H 0.143174 8 H 0.167770 9 C -0.021874 10 C 0.069596 11 C -0.319847 12 C -0.358027 13 H 0.161125 14 H 0.156597 15 H 0.158951 16 H 0.161016 17 S 1.169940 18 O -0.612421 19 O -0.610825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.265917 4 C -0.173065 9 C -0.021874 10 C 0.069596 11 C -0.002124 12 C -0.038060 17 S 1.169940 18 O -0.612421 19 O -0.610825 APT charges: 1 1 C 0.315969 2 C -0.604720 3 C 0.317560 4 C -0.749239 5 H 0.156106 6 H 0.217135 7 H 0.142617 8 H 0.180115 9 C -0.021349 10 C 0.124554 11 C -0.384166 12 C -0.441910 13 H 0.162698 14 H 0.211952 15 H 0.158402 16 H 0.213622 17 S 1.197211 18 O -0.678051 19 O -0.518499 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472075 2 C -0.424605 3 C 0.460176 4 C -0.532105 9 C -0.021349 10 C 0.124554 11 C -0.009516 12 C -0.069886 17 S 1.197211 18 O -0.678051 19 O -0.518499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4844 Tot= 1.9349 N-N= 3.495556517771D+02 E-N=-6.274450113524D+02 KE=-3.453931054968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168412 -0.927414 2 O -1.107201 -1.027374 3 O -1.071312 -0.931041 4 O -1.014356 -1.021957 5 O -0.990060 -1.003303 6 O -0.899028 -0.909160 7 O -0.848101 -0.862473 8 O -0.772127 -0.773508 9 O -0.748547 -0.638207 10 O -0.716589 -0.719275 11 O -0.633579 -0.629357 12 O -0.607323 -0.580552 13 O -0.601197 -0.604315 14 O -0.586716 -0.497737 15 O -0.546539 -0.405674 16 O -0.539333 -0.464970 17 O -0.525069 -0.511746 18 O -0.518669 -0.434591 19 O -0.510344 -0.528873 20 O -0.490993 -0.485153 21 O -0.471884 -0.380337 22 O -0.454010 -0.435154 23 O -0.443490 -0.394803 24 O -0.433314 -0.382229 25 O -0.426178 -0.355324 26 O -0.402675 -0.386089 27 O -0.369120 -0.361201 28 O -0.350106 -0.281341 29 O -0.307684 -0.336498 30 V -0.030770 -0.282001 31 V -0.015046 -0.177744 32 V 0.022354 -0.140873 33 V 0.028394 -0.244959 34 V 0.044689 -0.247385 35 V 0.084179 -0.212016 36 V 0.101590 -0.068002 37 V 0.133933 -0.221187 38 V 0.138731 -0.224528 39 V 0.152069 -0.239699 40 V 0.166330 -0.180799 41 V 0.173049 -0.214219 42 V 0.188407 -0.249072 43 V 0.195933 -0.212929 44 V 0.208026 -0.210098 45 V 0.209865 -0.233979 46 V 0.211689 -0.217185 47 V 0.214687 -0.225429 48 V 0.219735 -0.241872 49 V 0.222776 -0.243513 50 V 0.227003 -0.244668 51 V 0.228413 -0.232245 52 V 0.238941 -0.253142 53 V 0.275053 -0.067950 54 V 0.285037 -0.126673 55 V 0.290437 -0.107165 56 V 0.297720 -0.108782 57 V 0.326600 -0.045365 Total kinetic energy from orbitals=-3.453931054968D+01 Exact polarizability: 93.826 11.180 130.089 19.071 6.235 92.229 Approx polarizability: 69.724 17.885 123.314 17.775 5.517 75.234 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 --- -482.8442 -1.6537 -1.3699 -0.0466 0.0466 0.4049 Low frequencies --- 1.9088 53.3872 97.5750 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9008576 14.0364473 46.6132185 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 -- -482.8442 53.3872 97.5750 Red. masses -- 9.3138 4.0848 6.4757 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8285 0.2384 1.9932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 6 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 9 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 10 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 13 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 14 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 15 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 16 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 19 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 4 5 6 A A A Frequencies -- 146.6864 181.2555 222.1802 Red. masses -- 6.8155 10.3150 5.5501 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2177 0.3201 14.9062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 6 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 7 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 9 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 10 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 13 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 14 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 15 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 16 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 19 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 7 8 9 A A A Frequencies -- 252.8426 296.5415 327.8690 Red. masses -- 4.6269 11.4242 3.0713 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9157 40.5944 16.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 5 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 6 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 8 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 9 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 10 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 13 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 14 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 15 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.27 -0.37 16 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 19 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 10 11 12 A A A Frequencies -- 335.0027 401.4678 427.4399 Red. masses -- 7.2736 2.5834 3.0207 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0446 0.0321 2.6789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 6 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 9 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 10 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 13 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 14 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 15 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 16 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 19 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 13 14 15 A A A Frequencies -- 455.3196 490.9904 550.0978 Red. masses -- 2.7434 3.6158 3.3723 Frc consts -- 0.3351 0.5136 0.6013 IR Inten -- 7.1864 3.2497 3.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 5 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 6 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 8 1 -0.08 0.10 0.02 0.16 -0.03 0.05 0.02 0.13 0.17 9 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 10 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 13 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 14 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 15 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.30 16 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 18 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 19 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 16 17 18 A A A Frequencies -- 596.8289 603.7246 720.9664 Red. masses -- 1.1845 1.4057 3.5495 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4575 5.3254 5.5947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.01 -0.05 0.03 -0.02 -0.02 0.07 2 6 0.06 0.02 -0.04 -0.03 -0.05 -0.03 0.02 -0.03 -0.07 3 6 -0.05 -0.02 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.02 4 6 0.02 0.02 -0.02 0.04 -0.05 0.02 0.04 0.05 -0.02 5 1 -0.11 0.02 0.05 -0.01 0.00 0.07 -0.06 -0.02 0.09 6 1 0.13 0.02 -0.04 0.03 -0.05 -0.02 0.10 0.05 -0.05 7 1 -0.09 -0.02 0.01 -0.13 -0.04 0.13 -0.32 -0.15 0.14 8 1 0.15 0.03 -0.12 -0.08 -0.05 0.02 0.27 0.03 -0.31 9 6 0.00 -0.01 0.01 0.05 0.06 -0.07 0.24 0.09 -0.20 10 6 -0.02 -0.02 0.04 0.04 0.05 -0.06 -0.22 -0.08 0.20 11 6 0.01 -0.01 0.01 -0.02 0.01 0.00 0.00 -0.03 0.03 12 6 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.03 -0.01 13 1 -0.20 -0.12 0.20 -0.48 -0.21 0.43 0.06 0.00 0.00 14 1 0.24 0.09 -0.20 0.37 0.21 -0.38 -0.30 -0.16 0.31 15 1 0.43 0.19 -0.42 -0.21 -0.07 0.19 -0.03 0.02 0.03 16 1 -0.39 -0.18 0.36 0.12 0.09 -0.13 0.30 0.17 -0.30 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 19 20 21 A A A Frequencies -- 779.3187 823.6061 840.7449 Red. masses -- 1.4030 5.1097 2.8438 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2457 0.7731 1.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 6 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 9 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 10 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 14 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 15 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 16 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 22 23 24 A A A Frequencies -- 856.1235 916.8234 947.1524 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6269 2.7874 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 0.03 0.00 0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 0.06 0.08 0.06 6 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 7 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 0.03 -0.06 0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 9 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 0.04 0.00 10 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 0.01 11 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 6 0.00 0.05 0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 13 1 0.02 0.01 0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 14 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 15 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 16 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 17 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 19 8 -0.10 -0.15 -0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 949.8975 980.5337 989.3768 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4814 2.6686 47.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 6 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 8 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 9 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 10 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 13 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 14 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 15 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 16 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 19 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 28 29 30 A A A Frequencies -- 1028.5602 1039.6175 1138.6187 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0654 102.9096 7.8816 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 6 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 7 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 9 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 10 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 13 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 14 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 15 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 16 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1146.1861 1168.0757 1182.6678 Red. masses -- 1.4809 9.6170 1.0942 Frc consts -- 1.1463 7.7309 0.9017 IR Inten -- 31.9672 180.9334 7.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.02 0.00 -0.03 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 6 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 7 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 0.07 -0.20 0.07 8 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 9 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 10 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 13 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 14 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 15 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 16 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 19 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1243.9560 1305.8651 1328.8548 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6717 15.7660 19.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 3 6 0.01 0.02 0.04 -0.02 0.09 0.00 0.01 0.01 0.04 4 6 0.00 0.02 0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 5 1 0.02 0.04 0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 6 1 -0.02 0.02 -0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 7 1 -0.25 0.55 -0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 8 1 0.30 -0.56 0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 9 6 0.01 -0.11 -0.06 -0.02 -0.05 -0.04 0.02 -0.08 -0.02 10 6 -0.08 0.00 -0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 11 6 0.01 0.03 0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 6 0.02 0.02 0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 13 1 -0.07 -0.02 -0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 14 1 0.11 -0.11 0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 15 1 -0.01 -0.08 -0.06 0.06 0.26 0.19 0.10 0.41 0.31 16 1 -0.08 0.13 -0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5221 1371.1363 1433.9749 Red. masses -- 1.3759 2.4256 4.2645 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7601 26.3477 10.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 2 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 6 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 7 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 9 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 10 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 13 1 0.28 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 14 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 15 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 16 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2138 1600.3868 1761.1667 Red. masses -- 9.7058 8.6316 9.9172 Frc consts -- 12.7163 13.0255 18.1234 IR Inten -- 233.3319 50.8429 3.2499 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.02 -0.01 4 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 6 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 7 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 8 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 9 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 10 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 11 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 13 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 14 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 15 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 16 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 17 16 0.01 0.02 0.03 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 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6234 2723.0393 2728.1419 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6842 37.0372 40.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 6 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 9 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 13 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 14 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 15 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 16 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1253 2743.3494 2753.0306 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1830 23.7547 127.2309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 6 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 14 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 16 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2771.0395 2779.5099 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3913 220.5054 122.7707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 6 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 13 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 14 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 15 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 16 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.189041638.215461927.03951 X 0.99024 -0.11600 0.07727 Y 0.11448 0.99314 0.02386 Z -0.07951 -0.01478 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29540 1.10165 0.93654 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37004 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.05 260.79 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.10 706.42 791.47 858.70 868.62 1037.31 1121.26 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.22 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.47 1972.76 2063.17 2145.52 2302.60 2533.92 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115977D-43 -43.935628 -101.165523 Total V=0 0.276667D+17 16.441958 37.859007 Vib (Bot) 0.180458D-57 -57.743625 -132.959610 Vib (Bot) 1 0.387083D+01 0.587804 1.353470 Vib (Bot) 2 0.210426D+01 0.323099 0.743962 Vib (Bot) 3 0.138364D+01 0.141022 0.324716 Vib (Bot) 4 0.110763D+01 0.044394 0.102220 Vib (Bot) 5 0.889468D+00 -0.050870 -0.117131 Vib (Bot) 6 0.770866D+00 -0.113021 -0.260241 Vib (Bot) 7 0.642559D+00 -0.192087 -0.442297 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561021 Vib (Bot) 9 0.556021D+00 -0.254909 -0.586950 Vib (Bot) 10 0.443484D+00 -0.353122 -0.813093 Vib (Bot) 11 0.408446D+00 -0.388865 -0.895395 Vib (Bot) 12 0.375000D+00 -0.425969 -0.980829 Vib (Bot) 13 0.337405D+00 -0.471848 -1.086471 Vib (Bot) 14 0.285254D+00 -0.544768 -1.254374 Vib (Bot) 15 0.251004D+00 -0.600319 -1.382286 Vib (Bot) 16 0.246383D+00 -0.608389 -1.400868 Vib (V=0) 0.430488D+03 2.633961 6.064920 Vib (V=0) 1 0.440299D+01 0.643748 1.482284 Vib (V=0) 2 0.266284D+01 0.425346 0.979395 Vib (V=0) 3 0.197121D+01 0.294733 0.678647 Vib (V=0) 4 0.171525D+01 0.234328 0.539560 Vib (V=0) 5 0.152037D+01 0.181949 0.418953 Vib (V=0) 6 0.141882D+01 0.151928 0.349827 Vib (V=0) 7 0.131418D+01 0.118653 0.273209 Vib (V=0) 8 0.125869D+01 0.099920 0.230073 Vib (V=0) 9 0.124777D+01 0.096134 0.221357 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114562D+01 0.059042 0.135948 Vib (V=0) 12 0.112500D+01 0.051153 0.117783 Vib (V=0) 13 0.110319D+01 0.042652 0.098209 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750727D+06 5.875482 13.528798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004888 -0.000010949 -0.000003253 2 6 0.000000189 -0.000001459 0.000001379 3 6 -0.000006774 0.000003118 -0.000006755 4 6 0.000005148 0.000001197 0.000011167 5 1 -0.000000730 0.000000018 0.000000218 6 1 -0.000000500 0.000000282 0.000000591 7 1 -0.000000515 -0.000001359 -0.000000238 8 1 -0.000001157 0.000000329 0.000000850 9 6 0.000002335 0.000001235 -0.000005722 10 6 0.000002662 0.000003102 -0.000002772 11 6 -0.000002915 -0.000001279 0.000004773 12 6 -0.000000459 -0.000001322 -0.000001409 13 1 0.000000157 -0.000000038 0.000000254 14 1 0.000000153 -0.000000030 -0.000000156 15 1 0.000000381 -0.000000099 -0.000000338 16 1 0.000000128 0.000000011 0.000000065 17 16 0.000017140 0.000007656 0.000001444 18 8 -0.000001736 0.000004534 -0.000000781 19 8 -0.000008620 -0.000004946 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017140 RMS 0.000004183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024461 RMS 0.000004255 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75610 0.76645 Eigenvalues --- 0.81677 Eigenvectors required to have negative eigenvalues: R9 R19 D9 D2 R2 1 -0.76462 0.23250 -0.18913 0.18351 -0.16937 D4 R6 R1 D15 D10 1 0.16462 0.16224 0.15557 -0.15017 -0.14114 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045163 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R5 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R9 3.62424 0.00001 0.00000 0.00000 0.00000 3.62425 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R12 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R13 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 R19 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 A1 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A2 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.10214 0.00000 0.00000 -0.00001 -0.00001 2.10212 A5 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A6 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A8 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A9 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A11 1.66841 0.00000 0.00000 0.00000 0.00000 1.66841 A12 1.63228 -0.00001 0.00000 0.00007 0.00007 1.63235 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A15 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A16 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A17 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A18 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A19 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A20 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A21 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09571 0.00002 0.00000 0.00012 0.00012 2.09583 D1 -3.04093 0.00000 0.00000 -0.00002 -0.00002 -3.04095 D2 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49156 D3 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D4 -2.77937 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D5 0.02242 0.00000 0.00000 -0.00009 -0.00009 0.02233 D6 3.00291 0.00000 0.00000 -0.00007 -0.00007 3.00284 D7 -2.99121 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D8 -0.01072 0.00000 0.00000 -0.00008 -0.00008 -0.01080 D9 -0.47668 0.00000 0.00000 0.00043 0.00043 -0.47625 D10 2.64918 0.00000 0.00000 0.00045 0.00045 2.64963 D11 3.03998 0.00000 0.00000 0.00037 0.00037 3.04035 D12 -0.11735 0.00000 0.00000 0.00040 0.00040 -0.11695 D13 2.91658 0.00000 0.00000 0.00000 0.00000 2.91657 D14 -0.06300 0.00000 0.00000 -0.00003 -0.00003 -0.06303 D15 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D16 2.77186 0.00000 0.00000 -0.00009 -0.00009 2.77177 D17 1.16879 0.00000 0.00000 0.00000 0.00000 1.16880 D18 -1.81078 0.00000 0.00000 -0.00002 -0.00002 -1.81080 D19 0.51154 0.00000 0.00000 0.00041 0.00041 0.51195 D20 -2.61809 0.00000 0.00000 0.00061 0.00061 -2.61748 D21 -2.92545 0.00000 0.00000 0.00035 0.00035 -2.92510 D22 0.22810 0.00000 0.00000 0.00055 0.00055 0.22865 D23 -1.21273 0.00000 0.00000 0.00039 0.00039 -1.21234 D24 1.94083 0.00000 0.00000 0.00059 0.00059 1.94142 D25 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12037 D26 3.03357 0.00000 0.00000 -0.00001 -0.00001 3.03355 D27 0.97756 0.00000 0.00000 -0.00005 -0.00005 0.97750 D28 -0.01238 0.00000 0.00000 -0.00056 -0.00056 -0.01294 D29 -3.13789 0.00000 0.00000 -0.00059 -0.00059 -3.13848 D30 3.11679 -0.00001 0.00000 -0.00077 -0.00077 3.11602 D31 -0.00872 0.00000 0.00000 -0.00080 -0.00080 -0.00952 D32 3.12233 0.00000 0.00000 -0.00015 -0.00015 3.12218 D33 -0.02137 0.00000 0.00000 -0.00016 -0.00016 -0.02153 D34 -0.00619 0.00000 0.00000 0.00007 0.00007 -0.00612 D35 3.13330 0.00000 0.00000 0.00006 0.00006 3.13336 D36 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D37 0.01989 0.00000 0.00000 -0.00004 -0.00004 0.01985 D38 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D39 -3.13874 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D40 -1.84507 0.00000 0.00000 0.00012 0.00012 -1.84495 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001256 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-7.839009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3872 -DE/DX = 0.0 ! ! R2 R(1,4) 1.41 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,10) 1.4794 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4877 -DE/DX = 0.0 ! ! R9 R(3,19) 1.9179 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0844 -DE/DX = 0.0 ! ! R11 R(9,10) 1.487 -DE/DX = 0.0 ! ! R12 R(9,11) 1.34 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3414 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,16) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4263 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.7075 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.501 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3791 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.4436 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.6298 -DE/DX = 0.0 ! ! A6 A(8,2,10) 116.2532 -DE/DX = 0.0 ! ! A7 A(4,3,7) 120.9705 -DE/DX = 0.0 ! ! A8 A(4,3,9) 119.549 -DE/DX = 0.0 ! ! A9 A(4,3,19) 95.8793 -DE/DX = 0.0 ! ! A10 A(7,3,9) 117.2138 -DE/DX = 0.0 ! ! A11 A(7,3,19) 95.5928 -DE/DX = 0.0 ! ! A12 A(9,3,19) 93.5228 -DE/DX = 0.0 ! ! A13 A(1,4,3) 117.9559 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.4216 -DE/DX = 0.0 ! ! A15 A(3,4,6) 120.9611 -DE/DX = 0.0 ! ! A16 A(3,9,10) 115.169 -DE/DX = 0.0 ! ! A17 A(3,9,11) 120.7076 -DE/DX = 0.0 ! ! A18 A(10,9,11) 124.1195 -DE/DX = 0.0 ! ! A19 A(2,10,9) 115.2463 -DE/DX = 0.0 ! ! A20 A(2,10,12) 121.4014 -DE/DX = 0.0 ! ! A21 A(9,10,12) 123.3458 -DE/DX = 0.0 ! ! A22 A(9,11,13) 123.4155 -DE/DX = 0.0 ! ! A23 A(9,11,14) 123.5073 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.0771 -DE/DX = 0.0 ! ! A25 A(10,12,15) 123.6918 -DE/DX = 0.0 ! ! A26 A(10,12,16) 123.2968 -DE/DX = 0.0 ! ! A27 A(15,12,16) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6986 -DE/DX = 0.0 ! ! A29 A(3,19,17) 120.0752 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -174.2322 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 28.1691 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) -1.6476 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -159.2464 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 1.2847 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 172.0539 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -171.3834 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) -0.6143 -DE/DX = 0.0 ! ! D9 D(1,2,10,9) -27.3118 -DE/DX = 0.0 ! ! D10 D(1,2,10,12) 151.7867 -DE/DX = 0.0 ! ! D11 D(8,2,10,9) 174.1781 -DE/DX = 0.0 ! ! D12 D(8,2,10,12) -6.7234 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) 167.1075 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) -3.6095 -DE/DX = 0.0 ! ! D15 D(9,3,4,1) -30.467 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) 158.816 -DE/DX = 0.0 ! ! D17 D(19,3,4,1) 66.9669 -DE/DX = 0.0 ! ! D18 D(19,3,4,6) -103.75 -DE/DX = 0.0 ! ! D19 D(4,3,9,10) 29.3093 -DE/DX = 0.0 ! ! D20 D(4,3,9,11) -150.0054 -DE/DX = 0.0 ! ! D21 D(7,3,9,10) -167.616 -DE/DX = 0.0 ! ! D22 D(7,3,9,11) 13.0693 -DE/DX = 0.0 ! ! D23 D(19,3,9,10) -69.4841 -DE/DX = 0.0 ! ! D24 D(19,3,9,11) 111.2012 -DE/DX = 0.0 ! ! D25 D(4,3,19,17) -64.1924 -DE/DX = 0.0 ! ! D26 D(7,3,19,17) 173.8106 -DE/DX = 0.0 ! ! D27 D(9,3,19,17) 56.0098 -DE/DX = 0.0 ! ! D28 D(3,9,10,2) -0.7092 -DE/DX = 0.0 ! ! D29 D(3,9,10,12) -179.788 -DE/DX = 0.0 ! ! D30 D(11,9,10,2) 178.5791 -DE/DX = 0.0 ! ! D31 D(11,9,10,12) -0.4998 -DE/DX = 0.0 ! ! D32 D(3,9,11,13) 178.8961 -DE/DX = 0.0 ! ! D33 D(3,9,11,14) -1.2242 -DE/DX = 0.0 ! ! D34 D(10,9,11,13) -0.3547 -DE/DX = 0.0 ! ! D35 D(10,9,11,14) 179.525 -DE/DX = 0.0 ! ! D36 D(2,10,12,15) -179.4505 -DE/DX = 0.0 ! ! D37 D(2,10,12,16) 1.1398 -DE/DX = 0.0 ! ! D38 D(9,10,12,15) -0.4267 -DE/DX = 0.0 ! ! D39 D(9,10,12,16) -179.8363 -DE/DX = 0.0 ! ! D40 D(18,17,19,3) -105.7145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-102-17-1\Freq\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\02-Nov-2017\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq\\Title Card Required\\0,1\C,-5.5639386019,1.0700425782,-0.0050272194\C,-5.42 66914761,2.4456869214,-0.120034552\C,-6.6743835446,1.0491565812,-2.134 8351024\C,-6.214015685,0.3449866308,-1.024756843\H,-5.0706750788,0.530 3463108,0.8039479165\H,-6.2159618701,-0.7393739899,-1.0117885423\H,-6. 9929171932,0.5267908255,-3.0389982719\H,-4.8456956822,3.0061841742,0.6 130097196\C,-7.1063966334,2.4641475706,-1.9786631256\C,-6.4231225377,3 .2179568567,-0.8942310554\C,-8.0569456182,2.9806375045,-2.7693952229\C ,-6.6887218943,4.501209366,-0.6078536624\H,-8.4162025351,3.9971189808, -2.6829344926\H,-8.5419353468,2.4257626322,-3.5597405682\H,-7.41370717 02,5.0964366438,-1.1423069183\H,-6.1901229245,5.0487233641,0.178341245 3\S,-4.064564758,2.4071596265,-2.0050647842\O,-3.7161107235,3.77860405 4,-2.1841570413\O,-4.9393650863,1.5280682485,-2.7970794794\\Version=ES 64L-G09RevD.01\State=1-A\HF=0.0095354\RMSD=1.013e-09\RMSF=4.183e-06\Ze roPoint=0.131265\Thermal=0.141519\Dipole=-0.2716091,-0.4140905,0.57816 47\DipoleDeriv=0.1918521,0.3388107,0.1613483,0.5333879,0.5742595,0.299 8185,0.2090116,0.261333,0.181795,-0.6572248,-0.2036033,0.041945,-0.360 4031,-0.7119859,-0.1451207,0.3686973,0.4118666,-0.4449498,0.4297547,0. 0188709,-0.3380259,-0.4624567,0.0691068,-0.4600417,0.0996372,0.0526673 ,0.453818,-0.7952789,-0.2559357,-0.2551473,-0.0106264,-0.6053176,0.137 2403,-0.3497875,-0.290947,-0.847122,0.1372123,-0.0432112,0.0646028,-0. 0273752,0.1301137,-0.0815639,0.0084022,-0.1318763,0.2009914,0.1778883, 0.0337659,-0.0178982,0.0317701,0.3700602,-0.0602923,-0.0446886,-0.0038 527,0.1034557,0.086696,0.0291207,0.0169577,0.0573206,0.1239051,0.08325 94,0.0744618,0.1211071,0.2172484,0.1828537,0.0641195,0.092056,0.039535 3,0.1164193,0.09827,0.0053035,0.0362395,0.2410714,-0.07725,0.0499727,- 0.007061,0.0574653,0.0852728,0.0619246,-0.1439559,0.112677,-0.0720685, 0.3276256,-0.123461,-0.0133777,-0.0828435,0.047986,-0.0178017,0.092460 1,-0.3373077,-0.0019502,-0.4369038,-0.0216524,-0.0758856,0.0644812,-0. 3431991,0.0421165,0.0118326,-0.0315851,-0.3723948,-0.4204926,0.1193603 ,0.0609601,0.0396772,-0.5000835,-0.0699043,0.0005674,-0.0155531,-0.405 153,0.2032162,-0.0279895,0.0072155,-0.1375876,0.1726557,-0.1329117,-0. 054524,-0.0251505,0.1122216,0.2220958,0.0300731,0.064735,0.0886419,0.1 41955,0.0805036,0.1018244,0.0227216,0.2718053,0.1621297,-0.1403892,-0. 0872378,-0.0295968,0.2131174,0.0013803,-0.0119013,-0.0856941,0.0999586 ,0.1600063,0.0835175,0.0472331,0.0243124,0.2256598,0.0731544,0.0025881 ,0.13231,0.2551999,0.9282997,0.3042455,0.030934,0.7463046,1.3755126,-0 .3851483,-0.5257116,-0.0797608,1.2878193,-0.5390598,-0.1371445,-0.0038 82,-0.8315302,-0.9329048,0.3746388,0.0909456,0.1984629,-0.5621896,-0.2 834237,-0.1184508,0.2104806,0.2595179,-0.5525624,0.1004818,0.0648423,- 0.3476854,-0.7195119\Polar=95.0447865,13.0794756,128.4920104,19.561717 8,5.5011406,92.6075541\HyperPolar=372.6401208,134.0919798,-96.0487104, -238.4150896,-264.3429546,-16.5772805,104.8155816,137.3540149,129.7788 613,-178.0652067\PG=C01 [X(C8H8O2S1)]\NImag=1\\0.27725216,0.05112457,0 .67590655,0.19661783,-0.01258640,0.48092431,-0.04984971,-0.00709862,0. 00819564,0.30196494,-0.01281481,-0.38762772,0.06664711,-0.00801860,0.7 1315101,-0.02456438,-0.02910256,-0.08313526,0.21384774,0.01733904,0.30 403037,0.00349950,0.02692618,-0.01184737,-0.02176282,-0.01679038,0.017 07106,0.21035416,0.01562436,0.05877655,0.02244200,-0.01581891,-0.03248 323,0.02047689,-0.13091043,0.52628791,-0.05040117,-0.05732684,-0.07746 788,0.01945611,0.03132689,-0.03698958,0.23337194,-0.01413911,0.5363680 9,-0.11751389,-0.02395158,-0.08939970,-0.01347005,-0.05047923,0.018310 36,-0.11661546,0.03041183,-0.06276799,0.25003518,-0.08044423,-0.146282 22,-0.13190999,-0.02513467,-0.04658078,-0.02268184,0.07483969,-0.16117 900,0.15535514,0.02432553,0.61135831,-0.07974168,-0.03208517,-0.191448 85,-0.03406060,-0.07690780,0.04465756,-0.14570127,0.08835688,-0.233019 36,0.19864862,-0.03519551,0.54826111,-0.08055102,0.03733548,-0.0596001 7,0.00691976,0.00641138,-0.00407987,0.00355080,0.00042497,-0.00507178, -0.00482546,0.00357092,-0.01773800,0.07637523,0.04111016,-0.07865303,0 .06801713,0.01257476,-0.03043338,0.02348048,-0.00080651,-0.00147123,-0 .00075198,-0.00634839,0.00657457,-0.00891980,-0.04573760,0.10664092,-0 .05690015,0.07026533,-0.13644028,-0.00574195,0.00993990,-0.00074779,-0 .00345481,-0.00171988,0.00063325,-0.02133981,0.00281454,-0.02808494,0. 08583349,-0.08184240,0.16516321,0.00045912,-0.01685875,-0.00688502,0.0 0263443,0.00072621,-0.00396073,0.00498820,0.01382377,-0.00859720,-0.03 392538,-0.00008677,0.00663593,-0.00086232,-0.00037699,0.00024365,0.028 06158,-0.00860708,-0.02788675,-0.01265481,-0.00023304,0.00072332,-0.00 147306,0.00529048,-0.02684565,0.01500434,0.00022167,-0.22152184,0.0020 7199,-0.00016248,0.00050244,-0.00040586,0.00255525,0.27510565,-0.00429 065,-0.02327332,-0.00245888,-0.00312342,-0.00179084,-0.00019855,-0.005 98488,0.02552466,-0.00259930,0.00128547,0.00258189,-0.03819536,0.00028 054,-0.00074195,-0.00036910,0.01249720,-0.00427220,0.04658720,0.004284 24,-0.00057239,-0.00311312,0.00067411,-0.00013604,-0.00058663,-0.05000 439,-0.02541343,-0.04453101,0.00029410,-0.00069816,-0.01499428,-0.0004 7321,0.00010166,0.00032455,-0.00120954,0.00020741,0.00040152,0.0528664 5,0.00096375,-0.00234524,0.00013581,0.00059043,0.00097389,-0.00074009, -0.02595457,-0.07499745,-0.07447198,0.00510889,0.00700047,0.01093325,0 .00010691,0.00026530,0.00021512,-0.00007662,0.00057031,0.00086067,0.02 601331,0.10129723,-0.00334343,-0.00014505,-0.00196927,0.00061973,0.001 52500,-0.00055946,-0.04326005,-0.07205952,-0.16160973,-0.01415053,-0.0 0462329,-0.03043164,-0.00017254,-0.00021309,-0.00036390,0.00030510,0.0 0053475,-0.00046032,0.06126967,0.08693906,0.19697307,-0.00232082,-0.01 365634,-0.00625933,-0.08577946,-0.04869032,-0.06670175,0.00205366,0.00 163062,-0.00184386,0.00512991,-0.00078804,0.00139700,-0.00076171,0.000 16579,0.00121201,-0.00014728,-0.00011132,-0.00011645,-0.00048342,-0.00 024264,-0.00004317,0.10230888,-0.01816804,-0.03165867,-0.01956058,-0.0 5045208,-0.08235509,-0.06294431,0.00020040,0.00031598,-0.00022791,0.00 010507,-0.00280765,0.00122347,-0.00020504,-0.00068541,-0.00000870,-0.0 0024956,-0.00022862,-0.00031728,0.00003900,-0.00005141,-0.00008241,0.0 5954361,0.11157841,-0.00231980,-0.00678565,0.00272877,-0.06797695,-0.0 6558641,-0.11776414,-0.00122797,-0.00034365,0.00073687,-0.00341913,0.0 0107204,0.00111640,0.00135289,0.00006914,-0.00006137,0.00007630,-0.000 00873,0.00021064,0.00048455,0.00005502,-0.00023629,0.09149018,0.075020 07,0.13903577,-0.00503607,-0.00159041,-0.00238736,-0.01381366,-0.00088 514,-0.02897053,-0.05899299,0.04764912,0.00193648,0.00055435,0.0167541 1,-0.00115474,-0.00017885,-0.00007144,0.00018306,0.00368960,0.00003439 ,-0.00263352,0.00702221,-0.00256042,-0.00118909,-0.00067989,0.00124563 ,-0.00146283,0.53421277,0.00082278,-0.00337185,0.00157249,0.00105914,0 .00916077,0.00366995,0.03480740,-0.22557341,-0.02431798,0.01844340,-0. 03182208,0.01985388,-0.00026079,0.00007413,-0.00001960,0.00184612,-0.0 0070148,0.00022379,0.00446164,-0.02555520,-0.01192898,0.00211867,-0.00 073530,0.00015362,-0.17888496,0.56712039,0.00021601,0.00699389,0.00024 310,-0.02522509,-0.00625625,-0.01911623,0.00886567,-0.03152364,-0.0569 1808,-0.01201783,0.02416873,-0.00694956,0.00043613,-0.00018399,-0.0000 2109,-0.00211810,0.00079058,-0.00124487,0.00326785,-0.02342418,-0.0037 7947,-0.00078770,0.00100158,-0.00041037,0.33080437,-0.00799206,0.51308 358,0.00116563,0.01661614,-0.00200914,-0.14251279,0.06573904,-0.081506 73,0.00973616,-0.00301544,-0.00125557,-0.00235291,0.00061698,-0.001002 07,0.00288781,-0.00121961,-0.00200680,-0.00006316,0.00012399,-0.000052 39,-0.00037651,0.00130473,0.00027606,-0.01652973,0.00575549,-0.0197527 7,-0.09763738,-0.04930644,-0.05583821,0.36452215,0.01866459,-0.0470057 9,0.01634867,0.05850506,-0.09400240,0.05366316,-0.00890254,-0.02678127 ,-0.02789010,0.00509835,-0.00364531,0.00628562,-0.00101881,-0.00232881 ,0.00040300,-0.00040043,0.00000289,0.00026841,0.00117511,-0.00245458,- 0.00019242,-0.00225256,0.00704823,-0.00144631,-0.03711021,-0.10462011, -0.05259759,-0.14845123,0.84669177,0.00161123,0.03282114,0.00548887,-0 .07153394,0.03859528,-0.10694759,-0.00424496,-0.02634986,0.00290662,-0 .00546134,-0.00026461,-0.01402524,-0.00341241,0.00083598,0.00171734,0. 00042229,0.00013337,-0.00030643,-0.00108875,0.00033838,0.00107516,-0.0 2209706,0.00718366,-0.01514397,-0.05228071,-0.06851072,-0.15477656,0.1 6735855,0.13977562,0.39764108,-0.00014171,-0.00116001,-0.00036934,-0.0 0085412,0.00021676,-0.00151610,-0.01707824,0.02874668,-0.00967492,0.00 199578,0.00127384,0.00171526,-0.00002916,-0.00000214,0.00012749,-0.000 25713,-0.00014541,-0.00015458,-0.00053979,0.00036127,0.00021655,-0.000 11370,0.00017931,0.00004108,-0.31835111,0.14092680,-0.21673717,-0.0198 7143,-0.00864338,-0.03019302,0.48965953,-0.00090120,-0.00120337,-0.000 93618,-0.00015811,0.00021427,-0.00243571,0.03120100,-0.03191603,0.0156 5939,0.00104084,-0.00311840,0.00040824,-0.00005642,0.00004013,0.000093 06,-0.00020968,0.00004972,0.00061473,0.00077143,-0.00151614,-0.0001926 2,-0.00052586,0.00013672,-0.00017306,0.14072706,-0.13897030,0.11246333 ,-0.00491461,0.01185550,-0.00174068,-0.17592458,0.45964977,-0.00089695 ,-0.00264526,-0.00143090,-0.00218065,0.00059042,-0.00211587,-0.0102196 7,0.01707961,0.00170365,0.00212998,-0.00064217,0.00384126,-0.00001014, 0.00003110,0.00008819,-0.00008590,-0.00004396,0.00010619,0.00007156,-0 .00038993,-0.00002167,-0.00031753,0.00025800,-0.00018575,-0.21604030,0 .11128146,-0.23902427,-0.02904000,-0.00639402,-0.02872539,0.30775828,- 0.03437306,0.44650499,-0.00283690,-0.00234431,-0.00318364,-0.00908845, 0.03298029,-0.00488867,-0.00076027,0.00134914,-0.00318124,0.00201871,- 0.00008365,0.00292784,0.00029985,0.00031425,0.00012214,-0.00013005,-0. 00008239,0.00008712,0.00013892,-0.00048989,-0.00017384,-0.00122005,0.0 0073195,-0.00030756,0.00650736,-0.01122785,-0.00272789,-0.08223737,0.0 9761087,0.01791424,-0.00117916,-0.00211235,-0.00356371,0.29490818,0.00 245832,0.00584892,0.00322869,0.03121429,-0.04525342,0.01141157,-0.0000 7404,-0.00293773,0.00037987,-0.00242335,-0.00055687,-0.00373972,-0.000 12891,-0.00023638,-0.00014952,0.00014394,0.00022168,-0.00006047,0.0001 7787,-0.00017515,0.00018161,0.00064017,-0.00074053,0.00015066,-0.01314 689,-0.03230478,-0.03214921,0.09571074,-0.52289848,-0.10562067,0.00252 909,-0.00307704,0.00109162,-0.13952118,0.77578283,-0.00272241,-0.00103 642,-0.00165142,-0.00559066,0.01550087,0.00526079,-0.00101840,0.000557 95,-0.00331783,0.00130876,-0.00038704,0.00274832,0.00034959,0.00015521 ,-0.00016839,0.00006545,0.00010110,0.00000597,0.00035473,-0.00051861,- 0.00015247,-0.00059816,0.00038721,-0.00070617,-0.00396607,-0.02881438, -0.01217615,0.01769648,-0.10561027,-0.08447802,-0.00157263,-0.00390467 ,-0.00236281,0.11994700,0.13915659,0.32181361,0.00032141,0.00043546,0. 00011192,0.00006550,-0.00030456,0.00038062,0.00238250,0.00258397,-0.00 471770,-0.00062023,0.00059114,-0.00025081,0.00000131,0.00000744,-0.000 04701,-0.00024583,0.00013501,-0.00000070,-0.00005943,-0.00016879,-0.00 002143,-0.00003084,-0.00003595,0.00000307,-0.01126281,0.02717462,-0.00 614042,-0.00259752,-0.00023988,0.00074937,-0.05852782,0.05619132,0.008 66774,-0.00075299,0.00000572,-0.00069453,0.06254732,0.00054909,0.00103 590,0.00063860,-0.00046025,-0.00081703,0.00045967,0.00244395,-0.001072 72,-0.00035193,-0.00101699,0.00044376,-0.00131853,0.00007967,-0.000027 08,-0.00001747,-0.00013717,-0.00012013,0.00002853,-0.00007039,-0.00002 926,-0.00007635,0.00007454,0.00006382,0.00003202,0.01763563,-0.0186917 5,0.00697425,-0.00016652,-0.00009362,0.00085085,0.05743251,-0.20342654 ,-0.01296348,0.00001684,-0.00029677,-0.00026111,-0.08019074,0.23875834 ,0.00000203,0.00005482,0.00024122,0.00017547,-0.00010786,0.00009500,-0 .00464178,-0.00153608,0.00244014,0.00027619,0.00000899,-0.00012508,-0. 00000795,-0.00000214,-0.00001813,0.00027351,-0.00007240,-0.00012416,0. 00006330,0.00002383,-0.00003014,0.00007739,-0.00000559,-0.00000253,-0. 01184247,0.01821768,0.00200736,0.00088174,0.00117518,-0.00207718,0.009 62796,-0.01445334,-0.03858479,-0.00063344,-0.00011507,-0.00092356,0.00 681097,0.01487408,0.03600226,-0.00034543,-0.00072854,-0.00037262,-0.00 033084,0.00022149,-0.00032897,-0.00239084,0.00078543,0.00022156,0.0006 1321,-0.00049322,0.00103683,-0.00001858,0.00002274,-0.00003297,0.00015 803,0.00009010,0.00000679,-0.00007547,0.00066280,-0.00003812,-0.000003 05,0.00001744,-0.00016349,-0.01582235,-0.00704302,-0.02762276,0.002974 88,0.00281429,-0.00446883,-0.07503751,-0.04476327,-0.05799038,-0.00012 790,0.00008645,0.00032619,0.00736557,0.00284811,-0.00019630,0.08364671 ,-0.00000725,-0.00002993,-0.00008433,0.00012432,0.00002522,0.00024539, -0.00003240,0.00068881,0.00167660,0.00011024,-0.00041702,0.00010684,-0 .00003143,0.00000293,-0.00002297,0.00012924,0.00007801,0.00000947,0.00 048447,-0.00036638,0.00025525,0.00004868,-0.00002695,-0.00002439,0.003 90614,0.00716877,0.00476118,0.00218578,0.00026981,-0.00132310,-0.04695 934,-0.08676611,-0.07279143,-0.00021592,0.00005985,0.00002274,-0.00553 160,-0.01675570,-0.01793536,0.04592365,0.09646964,-0.00005972,-0.00021 812,-0.00025035,0.00045686,0.00001084,-0.00050121,0.00051759,0.0019725 8,-0.00190895,0.00025108,-0.00036444,0.00020819,-0.00006768,0.00002347 ,0.00000167,-0.00011620,0.00014364,0.00009336,-0.00022537,0.00023891,0 .00034771,-0.00019831,0.00000054,0.00005821,-0.02236856,-0.00652065,-0 .02054298,-0.00526867,-0.00083576,0.00252051,-0.05886105,-0.07058466,- 0.13882735,0.00019713,0.00032215,0.00008067,-0.00413775,-0.00897966,0. 00013130,0.08933693,0.08520932,0.15894590,0.00057445,0.00195697,0.0005 0619,0.00385148,0.00064375,-0.00207995,-0.00015927,-0.00088296,0.00073 909,-0.00077161,-0.00005419,-0.00153263,-0.00024954,0.00017497,0.00001 404,0.00006015,0.00005975,-0.00002259,-0.00005012,0.00003344,0.0001223 5,0.00007342,-0.00003904,-0.00000633,-0.00149812,-0.00012695,0.0019778 8,-0.00470817,0.01548480,-0.00565962,-0.00029837,-0.00020830,-0.000275 81,-0.12404613,0.06957164,-0.06056494,0.00038207,-0.00002642,0.0001068 1,0.00024452,0.00027920,0.00003923,0.13253571,0.00032609,0.00039868,0. 00023055,0.00177264,-0.00202929,-0.00177662,0.00020725,-0.00018373,0.0 0035815,-0.00022124,0.00012010,-0.00036924,-0.00017595,-0.00001491,0.0 0016357,-0.00000316,-0.00004637,-0.00001230,-0.00006131,0.00004555,-0. 00002700,-0.00004730,0.00004446,-0.00002250,-0.00053832,-0.00166048,0. 00015904,0.02602481,-0.03126382,0.01167215,-0.00007681,-0.00113911,-0. 00059740,0.06817829,-0.09116927,0.05282287,-0.00044891,0.00053006,-0.0 0035559,-0.00003204,-0.00002711,-0.00018603,-0.09227397,0.11997374,0.0 0033479,-0.00056770,0.00046163,-0.00314172,-0.00189992,0.00283363,-0.0 0007685,-0.00021966,0.00010955,-0.00007774,0.00009600,-0.00005839,0.00 023477,-0.00014681,-0.00021493,-0.00001225,-0.00001323,0.00000460,0.00 007028,0.00002656,0.00000819,-0.00001997,-0.00003055,-0.00011521,0.001 88324,0.00053459,-0.00119535,0.00008168,0.00087144,0.00608979,-0.00029 894,-0.00082203,-0.00061951,-0.06148604,0.05449627,-0.08459013,-0.0000 3214,0.00017869,0.00024172,-0.00012586,0.00012329,0.00024749,0.0816543 1,-0.05740351,0.08549623,-0.00023991,-0.00065420,-0.00026579,-0.002200 79,0.00027198,0.00126044,0.00004397,0.00022812,0.00001869,0.00006375,0 .00003733,0.00057307,0.00012705,-0.00004906,-0.00002196,0.00000610,-0. 00001879,-0.00001481,0.00015935,0.00007030,-0.00008820,-0.00004123,0.0 0061118,-0.00015620,0.00382044,0.00180136,-0.00417539,0.00733555,-0.00 062274,0.00087014,-0.00002982,-0.00010663,0.00025616,-0.07953636,-0.04 712124,-0.06301491,0.00014460,0.00027659,-0.00008166,-0.00035566,-0.00 023557,0.00017978,-0.00671183,-0.00304460,-0.01827093,0.07749326,-0.00 054649,-0.00075910,-0.00050665,-0.00066194,-0.00083141,0.00007370,-0.0 0009738,0.00014388,-0.00072020,0.00037689,0.00006417,0.00084600,0.0001 0000,-0.00002098,0.00005539,-0.00001585,-0.00004854,0.00000813,0.00011 230,-0.00010592,-0.00010807,0.00066214,-0.00056292,0.00028150,0.002257 44,-0.00185734,-0.00206218,-0.01023750,-0.02968900,-0.02727341,0.00017 796,0.00010113,0.00034865,-0.04532011,-0.08191471,-0.06755916,-0.00001 858,0.00013235,-0.00010137,-0.00018343,-0.00012022,0.00003655,0.005229 20,0.00644350,0.00471634,0.04835436,0.10921218,-0.00027594,0.00027736, -0.00023620,0.00174927,0.00037155,-0.00167595,0.00022859,-0.00005498,- 0.00023601,-0.00000821,0.00011240,-0.00009523,-0.00008461,0.00005264,0 .00022997,-0.00002056,-0.00006399,-0.00000512,-0.00015608,-0.00006155, 0.00001182,-0.00009564,0.00029766,0.00044185,-0.00371639,-0.00240410,0 .00329889,-0.00479413,-0.01661276,-0.00552201,0.00042068,-0.00002740,0 .00000298,-0.06204445,-0.06969287,-0.13948736,-0.00021894,0.00023559,0 .00022513,0.00017900,-0.00004246,-0.00041907,-0.01450344,-0.00433948,- 0.00928844,0.08304306,0.09205471,0.15295472,-0.00456320,-0.00539182,0. 01074345,-0.01161590,-0.00262861,0.00639760,-0.02120792,-0.01602689,0. 00275808,-0.00364586,0.00202110,-0.00648415,-0.00028970,0.00019680,0.0 0009201,0.00005084,-0.00055627,0.00002453,-0.00259339,-0.00038231,0.00 141520,0.00233823,0.00101700,0.00142463,-0.00280881,-0.00168642,-0.001 53680,-0.01363802,0.00704169,0.00218458,0.00041527,0.00061497,0.000295 45,-0.00094716,-0.00036558,0.00002066,-0.00039282,0.00014224,0.0000853 0,-0.00027075,-0.00029642,-0.00008214,-0.00038710,0.00043595,-0.000358 52,0.00043827,0.00045077,0.00067798,0.23593653,0.00073905,0.00940027,0 .01156442,-0.00533590,-0.01622979,0.00572912,-0.03075739,-0.01067201,0 .01581092,-0.00735872,0.00069881,-0.01693397,0.00058571,-0.00068768,0. 00048973,0.00023661,-0.00090851,-0.00005451,-0.00042264,-0.00022851,-0 .00016723,0.00350377,0.00193009,-0.00219968,0.00360215,-0.00076469,0.0 0041913,0.00233348,0.00106630,-0.00558469,-0.00049536,-0.00098678,-0.0 0031420,-0.00001267,-0.00277083,0.00156797,0.00001187,0.00031532,0.000 09722,0.00003362,0.00014584,-0.00031341,-0.00033212,0.00031511,-0.0007 5008,0.00145532,0.00069565,-0.00004461,0.25942812,0.60974758,0.0259659 0,0.05670376,0.01281319,-0.02956843,-0.03259039,0.02754474,-0.03478791 ,-0.03012602,0.03854860,-0.02204711,0.00046546,-0.04765039,0.00170200, 0.00053755,-0.00222761,0.00147297,0.00072802,-0.00077291,-0.00002698,0 .00081675,0.00172745,0.00470471,-0.00205619,-0.00993805,0.00467440,-0. 00145342,-0.00211242,0.01609902,-0.00674985,-0.00286468,-0.00034558,0. 00060332,-0.00124320,-0.00038860,0.00150533,-0.00039631,-0.00035997,-0 .00078857,0.00046450,0.00008308,0.00023323,0.00063710,-0.00038985,-0.0 0047629,0.00085134,0.00028629,-0.00035212,-0.00025858,0.07076283,0.062 23261,0.11059890,-0.00029238,0.00016983,-0.00061630,-0.00046933,-0.003 32953,0.00218957,0.00061689,0.00036506,0.00021612,0.00001847,-0.000982 81,0.00102485,0.00001615,-0.00009529,-0.00004549,-0.00001694,0.0003551 6,-0.00004054,0.00032122,-0.00001423,-0.00021550,-0.00060281,-0.000076 66,-0.00024931,-0.00033165,0.00052227,0.00024556,-0.00164050,-0.000177 39,0.00174383,-0.00028380,-0.00041519,-0.00007532,-0.00079589,-0.00003 622,0.00076602,0.00019012,0.00002213,0.00002616,0.00012868,0.00008968, 0.00001536,0.00033099,-0.00010686,-0.00014811,0.00008326,-0.00018519,- 0.00037359,-0.04131875,-0.10896216,0.01464184,0.04858267,0.00206957,0. 00922855,0.00287912,-0.00959769,-0.00692114,0.01217149,-0.00048983,-0. 00610180,0.00463550,-0.00555902,-0.00230702,-0.00472492,-0.00011261,0. 00039940,-0.00073376,0.00006538,0.00126546,-0.00015862,0.00022429,0.00 041141,0.00056194,-0.00109882,-0.00122556,-0.00104081,-0.00009872,-0.0 0006501,-0.00105790,0.00229350,-0.00134038,0.00242012,-0.00010127,0.00 084103,-0.00012579,0.00064501,0.00189809,-0.00102553,-0.00006515,-0.00 047577,0.00010034,0.00014328,-0.00001400,0.00031121,0.00008056,-0.0005 0555,0.00076802,-0.00098000,-0.00068148,-0.00020852,-0.12396274,-0.444 40575,0.02751668,0.13114514,0.46103066,0.00010981,-0.00006657,-0.00016 818,0.00307657,0.00487248,-0.00294747,-0.00213324,0.00054562,0.0006060 6,0.00032500,0.00038827,-0.00008487,-0.00008585,-0.00000925,0.00014692 ,-0.00008921,-0.00020744,0.00003715,0.00018038,-0.00003183,-0.00031099 ,-0.00050194,-0.00039333,0.00039128,0.00042784,-0.00022801,0.00020582, 0.00035261,0.00032694,-0.00067112,-0.00008137,-0.00016462,0.00027965,0 .00072965,-0.00012165,0.00023307,0.00002717,0.00020770,-0.00004926,0.0 0002725,-0.00005630,-0.00022891,-0.00004650,0.00007183,-0.00010521,-0. 00033900,0.00009183,-0.00003268,0.01917297,0.05861204,-0.01548205,-0.0 1512028,-0.04932310,0.02017680,-0.02386729,-0.06056181,-0.02986771,0.0 3563926,0.03686876,-0.04027584,0.05174783,0.04844810,-0.06667912,0.033 02058,-0.01526440,0.08870502,-0.00193842,0.00003861,0.00143810,-0.0032 5040,0.00084341,0.00185149,-0.00989518,-0.00532642,-0.00152887,-0.0031 8998,-0.00021975,0.00216995,-0.02939321,0.01455176,0.00911453,-0.00445 761,0.00142366,0.00758612,0.00052172,-0.00025028,0.00151722,-0.0002146 1,0.00027891,-0.00109143,0.00108975,0.00054706,-0.00100308,-0.00035275 ,0.00002868,0.00039105,0.00082716,0.00008568,-0.00020970,-0.00059951,- 0.00045455,-0.00000672,-0.13550013,-0.11825279,-0.05247475,-0.00453601 ,0.00540152,-0.00603191,0.09434551,-0.01296354,-0.03377225,-0.01546580 ,0.01712862,0.02131653,-0.02756554,0.03889988,0.01600242,-0.04000930,0 .01211599,-0.00602175,0.05010864,-0.00072520,0.00005921,0.00048042,-0. 00111145,-0.00021164,0.00056122,-0.00639403,-0.00273885,-0.00018137,-0 .00097456,-0.00003966,0.00079726,0.00107410,0.00316930,-0.00048560,-0. 00139300,-0.00081129,0.00204162,0.00166429,-0.00076861,0.00060040,-0.0 0041608,0.00052077,-0.00115559,-0.00013257,0.00052687,0.00013287,-0.00 040583,-0.00038520,-0.00026661,0.00042950,0.00016848,0.00004204,-0.000 27359,-0.00020111,0.00015079,-0.12005142,-0.14666158,-0.07674961,-0.01 828705,-0.01102982,-0.01451450,0.09181283,0.16087768,0.00065920,-0.001 27588,-0.00624269,0.00056568,-0.00158032,-0.01172263,0.00854331,0.0011 1642,-0.00998556,0.00815431,0.00900486,-0.01066537,0.00014194,-0.00039 128,0.00073690,-0.00010718,-0.00029238,-0.00030962,-0.00176660,-0.0009 4522,-0.00021789,0.00069935,0.00025455,-0.00015556,0.00810339,-0.00331 789,-0.00057143,-0.00022014,-0.00078865,-0.00190232,-0.00010208,-0.000 03405,0.00061451,0.00065416,-0.00027541,0.00026848,-0.00012929,0.00027 732,0.00008612,0.00012234,-0.00036306,-0.00059319,-0.00007829,0.000088 00,-0.00015705,-0.00005902,0.00017017,0.00009155,-0.10759419,-0.130159 00,-0.11024263,-0.00398583,0.00703167,-0.00199514,0.08639775,0.1214796 3,0.15296508\\0.00000489,0.00001095,0.00000325,-0.00000019,0.00000146, -0.00000138,0.00000677,-0.00000312,0.00000676,-0.00000515,-0.00000120, -0.00001117,0.00000073,-0.00000002,-0.00000022,0.00000050,-0.00000028, -0.00000059,0.00000052,0.00000136,0.00000024,0.00000116,-0.00000033,-0 .00000085,-0.00000233,-0.00000123,0.00000572,-0.00000266,-0.00000310,0 .00000277,0.00000291,0.00000128,-0.00000477,0.00000046,0.00000132,0.00 000141,-0.00000016,0.00000004,-0.00000025,-0.00000015,0.00000003,0.000 00016,-0.00000038,0.00000010,0.00000034,-0.00000013,-0.00000001,-0.000 00006,-0.00001714,-0.00000766,-0.00000144,0.00000174,-0.00000453,0.000 00078,0.00000862,0.00000495,-0.00000068\\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 18:36:26 2017.