Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56089 -0.3583 0.19573 C -1.04649 0.90757 -0.39327 C 0.16643 0.77836 -1.22566 C 0.54646 -0.43303 -1.74566 C 0.08179 -1.64692 -1.15057 C -0.73759 -1.56912 -0.05262 C -2.70398 -0.44379 0.89123 C -1.63609 2.09868 -0.20744 H 0.59192 1.70604 -1.61306 H 1.29448 -0.49417 -2.53855 H 0.4954 -2.59353 -1.48576 H -0.95678 -2.44719 0.55716 H -3.35543 0.39823 1.07724 H -2.52934 2.23837 0.38248 H -3.06985 -1.36466 1.32259 H -1.27217 3.01683 -0.64282 S 1.41109 0.36654 0.78462 O 2.76388 0.52723 0.36926 O 0.68194 -0.81791 1.1953 Add virtual bond connecting atoms O19 and C6 Dist= 3.84D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4879 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4851 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3408 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4767 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.342 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.372 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4295 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3722 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0913 calculate D2E/DX2 analytically ! ! R13 R(6,19) 2.0339 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0795 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0794 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4242 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4503 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.835 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.6644 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.4894 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.6354 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.2579 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1028 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.2256 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.4757 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.5216 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.129 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.9635 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 118.5207 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.6223 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.2003 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5857 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.734 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.8224 calculate D2E/DX2 analytically ! ! A18 A(1,6,19) 89.036 calculate D2E/DX2 analytically ! ! A19 A(5,6,12) 121.4275 calculate D2E/DX2 analytically ! ! A20 A(5,6,19) 95.4581 calculate D2E/DX2 analytically ! ! A21 A(12,6,19) 95.4238 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.608 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.3682 calculate D2E/DX2 analytically ! ! A24 A(13,7,15) 113.0237 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.6455 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.4374 calculate D2E/DX2 analytically ! ! A27 A(14,8,16) 112.9134 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.7147 calculate D2E/DX2 analytically ! ! A29 A(6,19,17) 118.6075 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.0234 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -176.687 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -174.7614 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 4.5282 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -25.6092 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 165.7595 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,19) 70.1686 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 153.2171 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -15.4142 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,19) -111.0051 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 0.5414 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -179.5809 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -178.1894 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 1.6884 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 18.8348 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -176.277 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -160.4714 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 4.4167 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) 0.0044 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -179.2492 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 179.2564 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) 0.0029 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -21.6255 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 165.6193 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 174.0922 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 1.3371 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.4327 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -171.7559 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 172.4977 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 1.1745 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 24.3629 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -167.5343 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) -67.766 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -164.5301 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,12) 3.5727 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,19) 103.341 calculate D2E/DX2 analytically ! ! D37 D(1,6,19,17) -67.7947 calculate D2E/DX2 analytically ! ! D38 D(5,6,19,17) 52.9921 calculate D2E/DX2 analytically ! ! D39 D(12,6,19,17) 175.3511 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,6) -108.6998 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 -1.560886 -0.358295 0.195725 2 6 0 -1.046489 0.907571 -0.393265 3 6 0 0.166428 0.778364 -1.225663 4 6 0 0.546458 -0.433026 -1.745664 5 6 0 0.081790 -1.646919 -1.150574 6 6 0 -0.737594 -1.569120 -0.052623 7 6 0 -2.703975 -0.443790 0.891232 8 6 0 -1.636093 2.098682 -0.207439 9 1 0 0.591923 1.706039 -1.613056 10 1 0 1.294479 -0.494165 -2.538553 11 1 0 0.495396 -2.593529 -1.485758 12 1 0 -0.956783 -2.447190 0.557162 13 1 0 -3.355428 0.398230 1.077236 14 1 0 -2.529336 2.238370 0.382477 15 1 0 -3.069853 -1.364655 1.322586 16 1 0 -1.272166 3.016835 -0.642821 17 16 0 1.411089 0.366543 0.784616 18 8 0 2.763878 0.527228 0.369258 19 8 0 0.681936 -0.817906 1.195304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487928 0.000000 3 C 2.509173 1.476736 0.000000 4 C 2.866265 2.482673 1.371966 0.000000 5 C 2.484242 2.893432 2.427921 1.429540 0.000000 6 C 1.485121 2.519018 2.775601 2.409541 1.372202 7 C 1.340780 2.494668 3.770162 4.185529 3.657455 8 C 2.490970 1.341980 2.455423 3.679567 4.227310 9 H 3.488230 2.193134 1.091650 2.143654 3.422930 10 H 3.955736 3.470916 2.148374 1.091763 2.173923 11 H 3.471592 3.978524 3.397872 2.176679 1.086043 12 H 2.204327 3.487948 3.852826 3.408753 2.153005 13 H 2.137703 2.784421 4.225082 4.887174 4.578235 14 H 2.777668 2.138139 3.461918 4.596286 4.925819 15 H 2.135312 3.493016 4.643234 4.833197 4.016098 16 H 3.489702 2.135931 2.723970 4.052801 4.882787 17 S 3.115256 2.778454 2.400000 2.790916 3.092899 18 O 4.417901 3.904484 3.058364 3.211220 3.772320 19 O 2.498129 2.913464 2.945320 2.969138 2.559410 6 7 8 9 10 6 C 0.000000 7 C 2.454360 0.000000 8 C 3.779423 2.968436 0.000000 9 H 3.863837 4.664351 2.663453 0.000000 10 H 3.385956 5.268168 4.554690 2.488178 0.000000 11 H 2.150245 4.528513 5.309820 4.302535 2.480774 12 H 1.091278 2.679159 4.659510 4.935347 4.297201 13 H 3.464116 1.080734 2.738255 4.952738 5.957511 14 H 4.230441 2.735564 1.079535 3.742698 5.533600 15 H 2.715223 1.080706 4.048623 5.608543 5.891820 16 H 4.654577 4.047137 1.079354 2.476766 4.744322 17 S 3.010747 4.195445 3.642773 2.866027 3.434803 18 O 4.102800 5.577880 4.707631 3.168052 3.414344 19 O 2.033890 3.420061 3.980883 3.776941 3.797592 11 12 13 14 15 11 H 0.000000 12 H 2.510729 0.000000 13 H 5.508939 3.757711 0.000000 14 H 5.998879 4.945494 2.133362 0.000000 15 H 4.701907 2.494558 1.802641 3.762679 0.000000 16 H 5.942306 5.603124 3.762402 1.799367 5.127568 17 S 3.841239 3.684514 4.775596 4.380913 4.833767 18 O 4.280913 4.767157 6.161475 5.562940 6.206486 19 O 3.221138 2.397330 4.218203 4.507081 3.793555 16 17 18 19 16 H 0.000000 17 S 4.032553 0.000000 18 O 4.848928 1.424212 0.000000 19 O 4.680006 1.450258 2.612704 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560886 -0.358295 -0.195725 2 6 0 1.046489 0.907571 0.393265 3 6 0 -0.166428 0.778364 1.225663 4 6 0 -0.546458 -0.433026 1.745664 5 6 0 -0.081790 -1.646919 1.150574 6 6 0 0.737594 -1.569120 0.052623 7 6 0 2.703975 -0.443790 -0.891232 8 6 0 1.636093 2.098682 0.207439 9 1 0 -0.591923 1.706039 1.613056 10 1 0 -1.294479 -0.494165 2.538553 11 1 0 -0.495396 -2.593529 1.485758 12 1 0 0.956783 -2.447190 -0.557162 13 1 0 3.355428 0.398230 -1.077236 14 1 0 2.529336 2.238370 -0.382477 15 1 0 3.069853 -1.364655 -1.322586 16 1 0 1.272166 3.016835 0.642821 17 16 0 -1.411089 0.366543 -0.784616 18 8 0 -2.763878 0.527228 -0.369258 19 8 0 -0.681936 -0.817906 -1.195304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5229268 0.9349647 0.8589347 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.949647124819 -0.677079371258 -0.369866668833 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 1.977577610418 1.715060664958 0.743163126175 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.314503335295 1.470894762227 2.316167379737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.032655899370 -0.818300596150 3.298826858564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.154560578328 -3.112225898450 2.174269734145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.393850775602 -2.965207055667 0.099443036817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.109772284441 -0.838641452065 -1.684184422338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.091767640040 3.965934277155 0.392002877806 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.118572400781 3.223946432107 3.048234055534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -2.446210728079 -0.933836598130 4.797169922341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.936162599763 -4.901059572974 2.807675698270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.808057999134 -4.624518870638 -1.052883613125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.340840002430 0.752545777649 -2.035681041959 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 4.779752273446 4.229906384125 -0.722776803602 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 5.801181546736 -2.578824089844 -2.499325348663 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 2.404045233561 5.700991977756 1.214755620994 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.666571733791 0.692665796651 -1.482709380954 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 -5.222972467092 0.996316375314 -0.697796513851 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 -1.288672197908 -1.545618396684 -2.258797227017 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 346.8276625596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501988651359E-02 A.U. after 20 cycles NFock= 19 Conv=0.68D-08 -V/T= 1.0001 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=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=9.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.81D-04 Max=3.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=8.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.44D-08 Max=8.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=2.04D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.44D-09 Max=4.08D-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 -- -1.17514 -1.10957 -1.07927 -1.01764 -0.99439 Alpha occ. eigenvalues -- -0.90359 -0.84687 -0.77287 -0.74453 -0.72015 Alpha occ. eigenvalues -- -0.63460 -0.61016 -0.60059 -0.58212 -0.54570 Alpha occ. eigenvalues -- -0.54287 -0.52864 -0.52402 -0.51332 -0.49300 Alpha occ. eigenvalues -- -0.47583 -0.45541 -0.44229 -0.43632 -0.42844 Alpha occ. eigenvalues -- -0.40424 -0.37868 -0.34839 -0.31695 Alpha virt. eigenvalues -- -0.03212 -0.01432 0.01560 0.02689 0.04579 Alpha virt. eigenvalues -- 0.08289 0.10089 0.13396 0.13542 0.14939 Alpha virt. eigenvalues -- 0.16327 0.17521 0.18806 0.19478 0.20399 Alpha virt. eigenvalues -- 0.20961 0.21145 0.21311 0.21718 0.22106 Alpha virt. eigenvalues -- 0.22238 0.22684 0.23414 0.28059 0.29035 Alpha virt. eigenvalues -- 0.29537 0.30164 0.33245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17514 -1.10957 -1.07927 -1.01764 -0.99439 1 1 C 1S 0.06044 -0.30586 -0.23330 -0.31595 0.29771 2 1PX -0.03029 0.05664 0.00909 -0.13219 0.07029 3 1PY 0.00388 -0.00441 -0.01088 -0.09796 -0.18502 4 1PZ 0.01218 -0.03295 -0.02889 0.06948 -0.07703 5 2 C 1S 0.07733 -0.29560 -0.24140 -0.29880 -0.32243 6 1PX -0.02999 0.02292 0.00215 -0.13818 0.06344 7 1PY -0.02185 0.06155 0.02793 -0.07210 -0.17688 8 1PZ 0.00234 -0.00020 -0.01155 0.09020 -0.07510 9 3 C 1S 0.11521 -0.25536 -0.21864 0.14454 -0.35284 10 1PX -0.01315 -0.05327 -0.03379 -0.09517 -0.04777 11 1PY -0.03762 0.08080 0.05127 -0.14174 -0.03241 12 1PZ -0.03111 0.02980 0.00796 0.08190 0.01463 13 4 C 1S 0.10513 -0.25108 -0.20829 0.38362 -0.13920 14 1PX 0.00815 -0.06235 -0.04395 0.02506 -0.00197 15 1PY 0.01425 -0.00771 -0.01725 -0.03516 -0.13621 16 1PZ -0.04617 0.07891 0.04918 -0.05387 0.00191 17 5 C 1S 0.08019 -0.25466 -0.18323 0.34897 0.17322 18 1PX -0.00232 -0.03399 -0.02655 -0.02294 0.07987 19 1PY 0.03900 -0.08777 -0.06120 0.08296 -0.04522 20 1PZ -0.01821 0.05165 0.01661 0.00781 -0.10129 21 6 C 1S 0.06880 -0.28513 -0.18512 0.11277 0.37751 22 1PX -0.02324 0.02018 -0.01658 -0.12482 0.04549 23 1PY 0.03109 -0.08473 -0.04280 -0.04624 0.01507 24 1PZ 0.01401 -0.04283 -0.05084 0.11650 -0.00323 25 7 C 1S 0.01336 -0.13609 -0.12767 -0.34369 0.30757 26 1PX -0.01182 0.07033 0.05366 0.08636 -0.08917 27 1PY 0.00139 -0.00658 -0.00771 -0.04057 -0.04747 28 1PZ 0.00612 -0.04260 -0.03812 -0.05733 0.04389 29 8 C 1S 0.02155 -0.12902 -0.12876 -0.32328 -0.32735 30 1PX -0.01121 0.03290 0.02667 0.01961 0.08106 31 1PY -0.01501 0.07220 0.06209 0.10604 0.07139 32 1PZ 0.00228 -0.00797 -0.01041 0.00796 -0.04171 33 9 H 1S 0.03761 -0.07220 -0.07583 0.03699 -0.16445 34 10 H 1S 0.03119 -0.06963 -0.06535 0.14717 -0.05822 35 11 H 1S 0.02096 -0.07095 -0.05348 0.12982 0.06875 36 12 H 1S 0.01620 -0.08875 -0.05754 0.02314 0.17296 37 13 H 1S 0.00409 -0.04693 -0.04730 -0.15073 0.09052 38 14 H 1S 0.00561 -0.04540 -0.04683 -0.14414 -0.10014 39 15 H 1S 0.00374 -0.04500 -0.04262 -0.11777 0.14022 40 16 H 1S 0.00772 -0.04128 -0.04390 -0.10864 -0.14530 41 17 S 1S 0.61913 0.07381 0.08312 -0.03431 -0.01691 42 1PX -0.12595 -0.29246 0.24733 0.00455 -0.04415 43 1PY -0.17104 0.11809 -0.22737 0.00743 -0.01664 44 1PZ 0.03857 0.04754 -0.15226 0.03947 -0.02274 45 1D 0 -0.04732 -0.01002 -0.00977 0.00642 -0.00593 46 1D+1 -0.04650 -0.02262 0.00001 0.00643 -0.00538 47 1D-1 0.02759 -0.00466 0.02432 -0.00581 -0.00341 48 1D+2 0.03515 0.04717 -0.05345 -0.00199 0.00610 49 1D-2 -0.05891 0.00908 -0.03694 0.00564 -0.00321 50 18 O 1S 0.45807 0.43467 -0.36801 -0.02708 0.06432 51 1PX 0.24658 0.14237 -0.09752 -0.00862 0.00680 52 1PY -0.05821 -0.00889 -0.01394 0.00129 -0.00631 53 1PZ -0.07340 -0.05275 0.01606 0.01346 -0.01213 54 19 O 1S 0.40521 -0.29244 0.55910 -0.05286 0.02776 55 1PX -0.13282 -0.01606 -0.10365 0.01483 0.03245 56 1PY 0.17557 -0.06254 0.15745 -0.02960 -0.02771 57 1PZ 0.08741 -0.05899 0.02666 0.02204 0.01925 6 7 8 9 10 O O O O O Eigenvalues -- -0.90359 -0.84687 -0.77287 -0.74453 -0.72015 1 1 C 1S 0.12505 -0.15694 -0.22849 -0.09266 0.18950 2 1PX 0.17980 0.21405 0.07379 0.04886 -0.08571 3 1PY 0.01588 0.05697 -0.27611 0.00974 -0.16622 4 1PZ -0.10674 -0.10576 -0.11639 -0.01484 -0.00144 5 2 C 1S -0.13826 -0.14499 -0.22385 0.00133 -0.20108 6 1PX -0.08122 0.17748 -0.12938 -0.08355 0.14633 7 1PY -0.15182 0.19289 0.24737 0.03362 -0.01023 8 1PZ 0.03667 -0.06910 0.13361 0.01888 -0.11509 9 3 C 1S 0.27708 -0.23319 0.27682 0.03221 -0.13610 10 1PX -0.11182 -0.09107 -0.11358 0.00350 -0.18550 11 1PY -0.10423 -0.07147 0.14679 0.07707 -0.15232 12 1PZ 0.10372 0.09401 0.10352 -0.11151 0.12538 13 4 C 1S 0.28443 0.28435 -0.07150 -0.14097 0.20136 14 1PX -0.03700 -0.06172 -0.02296 0.02175 -0.10674 15 1PY 0.19036 -0.21918 0.22778 -0.03868 0.08645 16 1PZ 0.02896 0.06120 0.00779 -0.07514 0.08713 17 5 C 1S -0.27414 0.30427 -0.10001 0.11627 -0.23358 18 1PX -0.10062 -0.14149 0.10203 0.02615 0.01092 19 1PY 0.11297 0.01329 -0.10012 -0.08252 0.14833 20 1PZ 0.14801 0.15953 -0.15848 -0.03660 0.01464 21 6 C 1S -0.32302 -0.19325 0.26479 -0.00228 0.13058 22 1PX 0.10828 -0.09734 0.01915 -0.03508 0.18467 23 1PY 0.08220 -0.09086 -0.18043 -0.07435 0.12179 24 1PZ -0.09868 0.09035 -0.09479 0.10884 -0.14371 25 7 C 1S 0.36414 0.27109 0.17245 0.10931 -0.22677 26 1PX -0.02353 0.08272 0.10617 0.07680 -0.19133 27 1PY -0.00150 0.04280 -0.12155 -0.00466 -0.04450 28 1PZ 0.01348 -0.03689 -0.09416 -0.04174 0.09636 29 8 C 1S -0.32543 0.31717 0.18276 -0.04621 0.23958 30 1PX 0.02427 0.07461 -0.01675 -0.03578 0.13483 31 1PY 0.02511 0.05406 0.18000 -0.00102 0.16893 32 1PZ -0.00920 -0.03603 0.04472 0.00856 -0.06726 33 9 H 1S 0.11833 -0.09795 0.24766 0.03037 -0.06923 34 10 H 1S 0.14557 0.18438 -0.02727 -0.10490 0.17160 35 11 H 1S -0.13118 0.18884 -0.04569 0.08218 -0.18466 36 12 H 1S -0.13822 -0.08205 0.24245 -0.00905 0.06927 37 13 H 1S 0.15248 0.18319 0.07964 0.07930 -0.19737 38 14 H 1S -0.12854 0.20324 0.08431 -0.03785 0.20608 39 15 H 1S 0.16030 0.12874 0.18480 0.07957 -0.14978 40 16 H 1S -0.14447 0.15053 0.18964 -0.01396 0.15956 41 17 S 1S 0.02613 -0.02620 -0.04313 0.48487 0.18237 42 1PX 0.02699 -0.03340 -0.00186 0.06369 0.00551 43 1PY 0.00433 -0.04125 0.01243 0.04877 0.00945 44 1PZ 0.02103 -0.04122 0.03693 0.00788 -0.00179 45 1D 0 0.00686 -0.00152 0.00301 0.00801 0.00266 46 1D+1 0.00254 -0.00528 0.00224 0.00838 -0.00106 47 1D-1 0.00338 0.00387 -0.00125 -0.00069 -0.00427 48 1D+2 -0.00511 -0.00805 -0.00082 -0.00983 0.00162 49 1D-2 0.00106 -0.00291 0.00271 0.00555 -0.00054 50 18 O 1S -0.05876 0.00113 0.02954 -0.47137 -0.18645 51 1PX 0.00360 -0.01015 -0.01075 0.23871 0.10924 52 1PY 0.00194 -0.01112 0.00773 -0.01616 -0.01434 53 1PZ 0.01081 -0.00938 0.01964 -0.06301 -0.03047 54 19 O 1S -0.02890 0.03816 0.08940 -0.47564 -0.17364 55 1PX -0.02811 -0.06378 0.04702 -0.14940 -0.01312 56 1PY 0.03664 0.00256 -0.07293 0.23807 0.09089 57 1PZ -0.02497 -0.03035 0.01053 0.07598 0.03620 11 12 13 14 15 O O O O O Eigenvalues -- -0.63460 -0.61016 -0.60059 -0.58212 -0.54570 1 1 C 1S -0.10222 -0.04807 0.20119 0.03442 0.01033 2 1PX -0.12480 0.03115 0.18196 -0.08209 0.04360 3 1PY 0.01541 0.31379 0.01973 0.03259 0.01641 4 1PZ 0.09231 0.02756 -0.03382 -0.16786 -0.00289 5 2 C 1S -0.10047 -0.00068 -0.20645 -0.04188 -0.00529 6 1PX -0.05682 0.22461 -0.03864 -0.12715 -0.00557 7 1PY -0.14068 -0.11149 -0.14900 -0.00232 -0.03808 8 1PZ 0.01854 -0.18108 0.03364 -0.14839 0.07326 9 3 C 1S -0.01686 0.04842 0.18973 -0.01567 0.02310 10 1PX 0.05102 -0.23593 -0.10207 -0.15107 0.07701 11 1PY -0.28306 -0.07893 0.17241 0.11853 -0.04385 12 1PZ -0.07912 0.15273 0.08900 -0.22202 0.01765 13 4 C 1S -0.03643 -0.01513 -0.17601 -0.05793 0.00500 14 1PX 0.23197 -0.09778 0.12096 -0.17334 0.11685 15 1PY 0.06690 0.29133 0.05180 -0.14015 -0.02352 16 1PZ -0.28770 0.01948 -0.11323 -0.10480 -0.05917 17 5 C 1S -0.04700 -0.04277 0.18801 0.02260 0.02269 18 1PX 0.13322 0.09093 0.02469 -0.25589 -0.02213 19 1PY 0.30268 -0.17644 -0.16615 -0.02124 0.05261 20 1PZ -0.16027 -0.23438 0.02899 0.00580 0.03971 21 6 C 1S -0.02086 0.08351 -0.15145 -0.08063 -0.03611 22 1PX -0.12577 -0.18804 -0.02750 -0.13860 -0.03706 23 1PY 0.19594 -0.23512 0.10647 0.10581 0.00499 24 1PZ 0.14955 0.03781 0.21074 -0.20353 -0.04673 25 7 C 1S 0.08685 -0.02595 -0.04360 0.00221 0.00204 26 1PX 0.23881 0.07493 -0.27245 -0.08544 -0.02963 27 1PY 0.04583 0.33289 0.11286 0.02288 0.04123 28 1PZ -0.12417 0.02052 0.21967 -0.05626 0.03686 29 8 C 1S 0.09148 -0.03955 0.03594 0.00172 -0.00114 30 1PX 0.16430 0.21794 0.14280 -0.03820 0.02371 31 1PY 0.20503 -0.18755 0.30658 0.08984 0.05322 32 1PZ -0.07154 -0.18747 -0.02358 -0.07396 0.03667 33 9 H 1S -0.19068 0.06771 0.24414 0.05253 -0.02748 34 10 H 1S -0.26321 0.03472 -0.20341 0.00627 -0.08629 35 11 H 1S -0.25511 0.00807 0.18966 0.09106 -0.00510 36 12 H 1S -0.18268 0.12321 -0.22605 -0.03764 -0.00161 37 13 H 1S 0.18171 0.19116 -0.09647 -0.01517 0.00557 38 14 H 1S 0.18343 0.15623 0.13103 0.01485 0.00588 39 15 H 1S 0.09950 -0.18048 -0.21211 -0.01749 -0.04093 40 16 H 1S 0.10067 -0.21583 0.16042 0.04271 0.03517 41 17 S 1S -0.03685 0.01040 -0.04840 0.04338 0.03314 42 1PX 0.04204 -0.01603 0.00890 0.16347 -0.30366 43 1PY -0.02509 -0.00642 -0.02288 0.12119 0.23861 44 1PZ 0.07925 0.08022 -0.04263 0.41856 -0.02985 45 1D 0 -0.00140 0.00349 0.00364 0.00541 -0.00136 46 1D+1 0.00542 0.00147 -0.00065 -0.00960 -0.00274 47 1D-1 -0.01087 -0.00882 0.01399 -0.03334 -0.01002 48 1D+2 0.00056 -0.00252 -0.01434 0.01896 0.06410 49 1D-2 -0.00377 0.00623 -0.00271 -0.01121 0.02187 50 18 O 1S 0.05190 -0.04839 0.06043 -0.01509 -0.32478 51 1PX -0.03609 0.05689 -0.08021 0.14448 0.47259 52 1PY -0.00812 -0.01572 0.00714 0.08053 0.09777 53 1PZ 0.05457 0.03686 0.00723 0.30178 -0.27395 54 19 O 1S -0.01745 0.01664 0.00744 0.07336 0.28968 55 1PX 0.04048 0.01063 -0.08792 0.34641 0.17079 56 1PY 0.00070 -0.08219 0.04919 -0.11723 -0.43733 57 1PZ 0.10608 0.06836 -0.06508 0.32950 -0.24633 16 17 18 19 20 O O O O O Eigenvalues -- -0.54287 -0.52864 -0.52402 -0.51332 -0.49300 1 1 C 1S 0.01577 0.03008 -0.07288 0.00098 0.05164 2 1PX -0.26530 -0.08674 0.20272 0.11737 0.01164 3 1PY 0.04906 -0.09720 -0.02868 0.08555 0.11872 4 1PZ 0.09631 0.08179 -0.21655 -0.06971 0.10641 5 2 C 1S 0.00959 -0.05147 -0.04036 -0.02990 0.05236 6 1PX -0.11754 0.15970 0.07021 -0.10631 0.09722 7 1PY -0.22813 0.16792 0.26203 0.02054 -0.10614 8 1PZ -0.04821 -0.08740 -0.09473 0.06677 -0.02020 9 3 C 1S 0.02482 -0.06474 0.00748 -0.07514 -0.08376 10 1PX 0.04039 -0.20375 -0.11479 0.09048 -0.03338 11 1PY 0.10290 0.36907 -0.17690 0.00287 -0.26043 12 1PZ -0.04679 0.15325 0.01366 -0.06330 0.06391 13 4 C 1S -0.01638 -0.02539 0.04056 0.06301 -0.01024 14 1PX -0.08096 -0.11308 0.16318 -0.06179 -0.13082 15 1PY -0.04182 -0.12271 0.06923 -0.07449 0.33119 16 1PZ 0.16367 0.13559 -0.23494 0.08065 0.14521 17 5 C 1S -0.00462 0.04198 0.04312 -0.05504 -0.00835 18 1PX -0.02596 0.19467 0.03767 0.06463 0.14438 19 1PY -0.14143 0.22368 0.12792 0.14511 -0.31919 20 1PZ 0.11493 -0.16372 -0.04703 -0.10254 -0.18375 21 6 C 1S 0.03192 0.05471 -0.02559 0.08106 -0.06354 22 1PX 0.09598 -0.09824 -0.06622 -0.07683 -0.12873 23 1PY 0.04761 0.34133 -0.10751 -0.10333 0.02631 24 1PZ -0.06051 0.28719 0.01778 -0.00405 0.22741 25 7 C 1S -0.00898 0.01624 0.00261 0.03704 0.02856 26 1PX 0.22157 0.10181 -0.23640 -0.03002 0.00536 27 1PY 0.07443 0.00658 -0.06225 0.49246 -0.26243 28 1PZ -0.15336 -0.02729 0.07102 0.12189 -0.00466 29 8 C 1S -0.00916 -0.01440 0.02097 -0.03623 0.02621 30 1PX 0.15762 -0.09732 -0.08502 -0.30085 -0.20183 31 1PY 0.16978 -0.18051 -0.24053 0.24231 0.15245 32 1PZ -0.12663 0.02676 -0.04825 0.25023 0.21242 33 9 H 1S 0.05519 0.28498 -0.07170 -0.07116 -0.17934 34 10 H 1S 0.11995 0.12059 -0.19439 0.11490 0.13169 35 11 H 1S 0.11558 -0.20366 -0.07927 -0.16359 0.11891 36 12 H 1S 0.02968 -0.30527 0.03121 0.08562 -0.16769 37 13 H 1S 0.15967 0.05831 -0.14744 0.24842 -0.15140 38 14 H 1S 0.15979 -0.09270 -0.05224 -0.25288 -0.19473 39 15 H 1S 0.05136 0.02840 -0.04093 -0.32722 0.18390 40 16 H 1S 0.02874 -0.07901 -0.13358 0.27342 0.22250 41 17 S 1S 0.09243 0.00023 0.08981 0.02889 0.00743 42 1PX 0.14341 -0.02184 0.18288 0.05134 0.03678 43 1PY 0.29363 0.07451 0.27240 0.03834 0.09264 44 1PZ -0.23008 -0.01261 -0.11470 -0.04469 0.07411 45 1D 0 -0.00287 -0.00718 0.00382 -0.00572 0.00171 46 1D+1 -0.00748 -0.00888 -0.00921 0.00451 -0.02531 47 1D-1 0.02894 0.00386 0.02473 0.00060 0.00953 48 1D+2 0.03507 0.00829 0.01488 0.00103 0.00203 49 1D-2 -0.05708 -0.01860 -0.06698 -0.01562 -0.03407 50 18 O 1S 0.09267 -0.03163 0.10220 0.03512 -0.00875 51 1PX -0.08994 0.06676 -0.09197 -0.05526 0.09613 52 1PY 0.33648 0.08689 0.37896 0.06884 0.16267 53 1PZ -0.14570 -0.02879 -0.02738 -0.02811 0.11994 54 19 O 1S 0.02722 0.04803 0.02185 -0.02653 0.05076 55 1PX 0.25589 0.06510 0.22848 0.04364 0.06725 56 1PY 0.24819 -0.00694 0.22644 0.06777 0.01318 57 1PZ -0.24936 -0.00129 -0.14702 0.02080 0.00587 21 22 23 24 25 O O O O O Eigenvalues -- -0.47583 -0.45541 -0.44229 -0.43632 -0.42844 1 1 C 1S -0.03459 0.05822 -0.02171 0.04285 -0.01697 2 1PX 0.17343 -0.22067 0.08313 -0.01312 0.04699 3 1PY -0.13926 -0.14913 -0.14637 0.20741 0.26930 4 1PZ 0.23178 0.07217 0.01713 0.20460 0.00655 5 2 C 1S -0.00769 -0.06134 -0.02072 0.01426 0.01578 6 1PX 0.07392 0.22636 0.09112 0.25972 0.20090 7 1PY 0.01166 0.13318 0.05744 -0.19011 -0.18376 8 1PZ 0.25267 -0.07219 0.33074 -0.03809 0.07734 9 3 C 1S -0.01575 -0.01455 0.00715 -0.02496 -0.02708 10 1PX 0.15431 -0.19443 0.24463 -0.17901 0.05965 11 1PY 0.02358 -0.14067 -0.03206 0.11708 0.14342 12 1PZ 0.02927 0.23542 0.15720 0.12892 0.22475 13 4 C 1S 0.00514 -0.02668 -0.01675 0.00142 0.00923 14 1PX 0.11768 0.18770 0.07173 0.06807 0.17246 15 1PY -0.06922 0.14902 0.06880 -0.13017 -0.12017 16 1PZ 0.12957 -0.16294 0.15071 -0.16078 0.06875 17 5 C 1S -0.01339 0.03301 -0.01312 -0.00519 0.01959 18 1PX 0.16516 -0.12471 -0.07216 -0.15617 0.04382 19 1PY 0.01370 -0.16757 -0.11280 0.16001 0.16096 20 1PZ 0.18978 0.23016 -0.02687 0.06600 0.02241 21 6 C 1S 0.02074 0.01186 -0.01717 -0.01156 -0.03168 22 1PX 0.23307 0.22195 -0.10746 0.01025 -0.13442 23 1PY -0.07387 0.20119 0.14296 -0.15607 -0.19363 24 1PZ 0.09691 -0.14920 -0.08314 -0.15447 -0.05394 25 7 C 1S -0.01262 -0.03311 0.01274 -0.02704 0.00127 26 1PX 0.11438 0.19266 -0.01203 0.12888 -0.04347 27 1PY 0.06340 0.20399 0.04102 -0.13204 -0.14597 28 1PZ 0.20383 -0.08412 0.09557 0.01774 -0.03408 29 8 C 1S -0.00601 0.03364 0.00486 -0.01196 -0.02411 30 1PX 0.18114 -0.21132 0.20473 -0.02692 0.09059 31 1PY -0.08331 -0.10159 -0.11493 0.08905 0.07898 32 1PZ 0.06960 0.17317 0.14663 0.18319 0.17100 33 9 H 1S -0.02928 0.02420 -0.05571 0.17115 0.13726 34 10 H 1S 0.02025 -0.23177 0.03818 -0.13674 -0.04799 35 11 H 1S -0.01981 0.23121 0.08991 -0.05189 -0.11403 36 12 H 1S 0.04900 -0.02344 -0.08966 0.18249 0.12562 37 13 H 1S 0.06424 0.20218 0.02244 -0.05087 -0.11766 38 14 H 1S 0.07957 -0.19279 0.06706 -0.10650 -0.03235 39 15 H 1S -0.08102 -0.07972 -0.06042 0.11581 0.11157 40 16 H 1S -0.08447 0.06329 -0.08737 0.13189 0.08051 41 17 S 1S 0.00381 -0.01889 -0.00664 0.01588 -0.01023 42 1PX 0.08855 -0.00257 0.01553 -0.01281 0.05520 43 1PY 0.08153 -0.04715 -0.00852 0.03495 -0.04260 44 1PZ 0.24290 0.01548 -0.00801 -0.00478 -0.00348 45 1D 0 0.02829 0.00478 -0.09107 -0.02426 -0.00501 46 1D+1 -0.09136 -0.03006 0.05689 0.04951 -0.06903 47 1D-1 0.04351 -0.00378 -0.05250 0.01113 -0.01959 48 1D+2 -0.03588 0.03470 0.03192 -0.09280 0.11300 49 1D-2 -0.05108 0.00828 -0.08487 -0.06838 0.01809 50 18 O 1S -0.00328 -0.00977 0.00054 0.01386 -0.00154 51 1PX 0.21912 0.05437 -0.05436 -0.09382 0.10902 52 1PY 0.23578 -0.15522 0.13644 0.43261 -0.38724 53 1PZ 0.54401 0.05353 -0.36689 -0.07640 0.06776 54 19 O 1S 0.06580 -0.01019 -0.03636 -0.01629 -0.02263 55 1PX -0.04255 0.13313 0.21980 -0.30345 0.45344 56 1PY 0.05779 0.09975 0.05720 -0.13340 0.28194 57 1PZ -0.05261 -0.04714 0.56232 0.24124 -0.06598 26 27 28 29 30 O O O O V Eigenvalues -- -0.40424 -0.37868 -0.34839 -0.31695 -0.03212 1 1 C 1S -0.00311 0.02407 -0.00314 0.01830 -0.00371 2 1PX 0.21741 -0.16977 -0.02537 0.07373 -0.11708 3 1PY -0.11840 -0.01834 0.01851 -0.05021 0.03855 4 1PZ 0.36458 -0.24268 -0.04879 0.14633 -0.20001 5 2 C 1S 0.00382 -0.00091 -0.02214 -0.00910 -0.02249 6 1PX 0.09762 0.14796 0.08611 -0.11110 -0.11634 7 1PY -0.00669 -0.02091 -0.00705 0.03727 0.05177 8 1PZ 0.17061 0.31126 0.05481 -0.13692 -0.19948 9 3 C 1S 0.01653 -0.00087 -0.02794 -0.03143 0.03289 10 1PX -0.19790 0.10377 0.01205 0.26735 -0.21286 11 1PY -0.02203 0.01007 -0.00631 0.02242 -0.01911 12 1PZ -0.27468 0.06905 0.04933 0.34352 -0.26833 13 4 C 1S -0.01768 -0.01925 -0.00265 0.00487 0.00269 14 1PX -0.34268 -0.14045 0.15208 0.17452 0.29079 15 1PY -0.01932 0.01179 0.00066 0.03541 0.02049 16 1PZ -0.27007 -0.08806 0.14536 0.13154 0.27647 17 5 C 1S -0.02608 0.00533 0.00718 -0.00578 0.01180 18 1PX -0.23252 -0.28892 0.15294 -0.32808 0.14394 19 1PY 0.00581 0.01358 -0.01955 0.02436 -0.02611 20 1PZ -0.16555 -0.27440 0.12406 -0.23516 0.09145 21 6 C 1S 0.00209 0.03997 -0.01502 0.02097 0.02803 22 1PX -0.00957 -0.20214 -0.00547 -0.27178 -0.31353 23 1PY 0.02335 0.14382 0.02104 0.11777 0.12386 24 1PZ -0.02220 -0.13988 0.01122 -0.21756 -0.25081 25 7 C 1S -0.00148 0.00428 -0.00029 0.00808 0.01288 26 1PX 0.21366 -0.17050 -0.04432 0.16738 0.19799 27 1PY -0.07286 0.08031 0.01251 -0.07047 -0.08619 28 1PZ 0.36238 -0.28439 -0.07810 0.30302 0.36957 29 8 C 1S 0.00855 -0.00209 0.00107 -0.00214 0.00874 30 1PX 0.10499 0.24446 0.06656 -0.21746 0.21817 31 1PY -0.05123 -0.07599 -0.02450 0.06280 -0.07335 32 1PZ 0.15119 0.31519 0.11574 -0.33314 0.32606 33 9 H 1S -0.02572 -0.00872 -0.00664 0.01488 -0.01237 34 10 H 1S 0.02350 0.01673 0.00171 -0.02606 0.01227 35 11 H 1S 0.00966 0.01458 0.00485 0.02850 0.01466 36 12 H 1S -0.00543 -0.05019 -0.02542 -0.01249 -0.00395 37 13 H 1S 0.00916 0.01535 -0.00420 -0.00039 -0.00447 38 14 H 1S 0.00374 0.02028 -0.01070 0.00793 -0.00647 39 15 H 1S -0.01060 -0.01260 0.00453 -0.00083 -0.00072 40 16 H 1S -0.01135 -0.02028 0.00547 -0.00916 0.00180 41 17 S 1S 0.07984 0.02379 0.47722 0.11521 -0.05907 42 1PX 0.06321 -0.03987 0.17167 -0.00720 0.00729 43 1PY 0.06109 -0.02176 0.25991 0.02838 -0.11691 44 1PZ -0.03294 -0.11359 -0.00686 -0.16712 0.04248 45 1D 0 0.03931 0.04971 0.11120 0.03655 0.00433 46 1D+1 0.03367 -0.05149 0.14098 -0.02866 -0.00658 47 1D-1 -0.01949 0.04452 -0.09982 -0.00630 0.04776 48 1D+2 0.02809 -0.04936 -0.10916 -0.03828 0.01486 49 1D-2 0.07267 0.00436 0.22263 0.03686 -0.00937 50 18 O 1S 0.02039 0.00198 0.01884 0.00270 0.01020 51 1PX -0.14161 0.03657 -0.43255 -0.01284 0.03271 52 1PY -0.19385 0.10314 -0.17231 0.00234 0.04702 53 1PZ -0.09843 0.26190 0.11063 0.22925 -0.04230 54 19 O 1S 0.01193 -0.05739 0.01160 -0.05461 -0.05114 55 1PX 0.16531 -0.19416 0.05334 -0.02633 -0.09911 56 1PY 0.00035 0.02877 -0.45765 -0.04608 0.02936 57 1PZ -0.19310 -0.27155 -0.01056 -0.06272 -0.13179 31 32 33 34 35 V V V V V Eigenvalues -- -0.01432 0.01560 0.02689 0.04579 0.08289 1 1 C 1S 0.01480 0.01640 -0.00308 -0.00093 -0.00965 2 1PX 0.01978 0.01667 0.21852 -0.13555 0.20631 3 1PY -0.03285 -0.04550 -0.08200 0.06655 -0.03883 4 1PZ 0.05666 0.05176 0.36500 -0.22391 0.36140 5 2 C 1S -0.02558 -0.00743 -0.02802 -0.01494 0.00911 6 1PX 0.06575 -0.09751 0.17459 0.23523 -0.25313 7 1PY -0.00447 0.02521 -0.03632 -0.04912 0.08415 8 1PZ 0.02311 -0.18554 0.21921 0.35806 -0.26067 9 3 C 1S -0.03294 -0.00657 0.05284 -0.00455 -0.05650 10 1PX 0.08243 -0.01843 -0.28349 0.04031 0.14253 11 1PY 0.01480 -0.00519 -0.02958 -0.00752 0.02371 12 1PZ 0.09395 -0.01406 -0.35786 0.05742 0.24273 13 4 C 1S -0.01479 0.02397 -0.00960 -0.02815 -0.01630 14 1PX 0.14977 0.15027 0.26838 -0.19938 -0.23269 15 1PY -0.02393 0.00541 0.00076 -0.01042 0.04816 16 1PZ 0.15241 0.11976 0.26089 -0.15933 -0.18953 17 5 C 1S -0.00953 -0.01373 -0.02064 0.02745 0.01202 18 1PX -0.17900 -0.23603 0.00228 0.28138 0.23091 19 1PY 0.01190 0.02457 -0.01141 -0.02408 0.00079 20 1PZ -0.16075 -0.18156 0.02603 0.20844 0.24244 21 6 C 1S 0.00213 -0.00488 0.02790 0.02333 0.02401 22 1PX 0.02754 0.12768 -0.24566 -0.22100 -0.26786 23 1PY -0.01670 -0.06520 0.09732 0.10287 0.12105 24 1PZ 0.03041 0.11472 -0.18820 -0.20211 -0.20685 25 7 C 1S -0.00676 -0.00835 0.00757 0.00758 0.01952 26 1PX -0.03725 -0.02069 -0.21279 0.10347 -0.15326 27 1PY 0.01872 0.01186 0.08171 -0.04362 0.05561 28 1PZ -0.08385 -0.05689 -0.34480 0.19164 -0.20681 29 8 C 1S 0.00252 -0.00083 0.01853 0.00030 -0.00882 30 1PX -0.04630 0.12138 -0.16404 -0.19116 0.13257 31 1PY 0.00870 -0.03596 0.02266 0.05503 -0.02590 32 1PZ -0.06189 0.17628 -0.21576 -0.27679 0.18826 33 9 H 1S -0.00952 -0.00570 -0.00440 -0.00909 -0.01189 34 10 H 1S -0.00429 -0.01188 0.01667 0.01440 -0.01334 35 11 H 1S -0.00126 0.00072 0.02192 -0.00188 0.01163 36 12 H 1S 0.00136 0.00180 0.01601 0.01204 0.04042 37 13 H 1S 0.00491 0.00882 -0.00607 -0.00620 -0.01206 38 14 H 1S -0.00694 -0.00294 -0.00893 0.00135 0.01593 39 15 H 1S -0.00154 -0.00521 0.00348 0.00346 0.00951 40 16 H 1S 0.00213 0.00458 -0.00095 -0.00606 -0.01193 41 17 S 1S 0.02875 -0.15718 -0.05018 -0.08146 -0.00602 42 1PX 0.20565 0.31275 -0.01393 0.24676 0.27072 43 1PY -0.10860 0.54627 0.01209 0.27600 -0.09299 44 1PZ 0.71017 -0.07159 -0.11805 0.08835 0.00856 45 1D 0 -0.01236 -0.13110 0.00260 -0.07337 -0.02255 46 1D+1 0.04749 -0.08880 -0.01722 -0.06183 -0.04632 47 1D-1 0.06056 0.03259 0.02584 0.05014 -0.00024 48 1D+2 0.02141 0.03162 0.00786 0.01092 0.09231 49 1D-2 0.01381 -0.03548 -0.01802 -0.02618 0.02921 50 18 O 1S -0.00389 0.09407 0.01169 0.06040 0.07147 51 1PX -0.12537 0.19932 0.04643 0.09576 0.11207 52 1PY 0.06492 -0.31647 -0.02180 -0.15452 0.02336 53 1PZ -0.35957 -0.06821 0.03659 -0.10564 -0.07241 54 19 O 1S 0.00080 0.10483 -0.01508 0.02374 -0.07037 55 1PX -0.08095 -0.30461 -0.03946 -0.25338 -0.05960 56 1PY 0.05208 0.03784 0.04027 0.03833 -0.09405 57 1PZ -0.35577 0.15626 0.00822 -0.02904 -0.08539 36 37 38 39 40 V V V V V Eigenvalues -- 0.10089 0.13396 0.13542 0.14939 0.16327 1 1 C 1S -0.01423 -0.06929 -0.22370 0.40985 0.06882 2 1PX -0.04298 0.20483 0.23935 -0.24728 -0.10786 3 1PY -0.00845 0.50197 -0.34619 -0.02791 -0.20636 4 1PZ -0.11518 -0.01204 -0.16277 0.16867 -0.01184 5 2 C 1S -0.00858 -0.22554 0.08235 -0.40038 -0.04876 6 1PX 0.11788 0.18099 0.37700 0.13439 0.18779 7 1PY -0.04569 0.27583 -0.31948 0.25013 -0.03088 8 1PZ 0.08440 -0.08478 -0.36980 -0.07294 -0.10554 9 3 C 1S 0.02298 0.12238 0.12249 0.14557 0.03687 10 1PX -0.03707 0.24624 0.29128 0.28393 0.15012 11 1PY -0.00913 0.12064 -0.04056 0.03583 0.24511 12 1PZ -0.06979 -0.19250 -0.14982 -0.17764 -0.14841 13 4 C 1S 0.00332 -0.00280 0.01689 0.12902 -0.14060 14 1PX 0.06583 0.03341 0.03029 0.10100 -0.10327 15 1PY -0.02828 0.15168 -0.09471 -0.14705 0.53139 16 1PZ 0.05277 -0.04392 -0.11625 -0.17367 0.09840 17 5 C 1S -0.01532 -0.00265 -0.02125 -0.08818 0.17100 18 1PX -0.08245 -0.01479 0.11832 0.10599 -0.19522 19 1PY -0.00801 0.08775 -0.09384 -0.21853 0.36952 20 1PZ -0.08154 -0.02795 -0.08087 -0.09315 0.28983 21 6 C 1S -0.01843 0.21535 0.02403 -0.23199 -0.09108 22 1PX 0.14553 0.24878 0.02410 -0.16272 -0.18586 23 1PY -0.06184 0.36119 0.02128 -0.27115 -0.11538 24 1PZ 0.11418 -0.05831 -0.14276 0.00971 0.20366 25 7 C 1S -0.00910 -0.04314 -0.02818 -0.07953 -0.00570 26 1PX 0.04448 0.09048 0.07757 0.02525 -0.01553 27 1PY -0.01629 0.08908 -0.04888 -0.00022 -0.05210 28 1PZ 0.04678 -0.02957 -0.08444 -0.02751 0.00934 29 8 C 1S 0.00426 -0.04860 -0.01793 0.07097 -0.00444 30 1PX -0.04568 0.07713 0.08220 -0.01308 0.03188 31 1PY 0.00519 0.11167 -0.04460 -0.03388 0.00528 32 1PZ -0.06797 -0.02685 -0.04390 0.01696 -0.03473 33 9 H 1S 0.02559 -0.06575 0.16213 0.03341 -0.16679 34 10 H 1S 0.00865 0.09867 0.12707 0.11886 0.00335 35 11 H 1S -0.00592 0.14999 0.01133 -0.08659 0.01985 36 12 H 1S -0.03464 0.05264 -0.13407 0.00869 0.16480 37 13 H 1S 0.00546 -0.16553 0.02446 0.06597 0.08364 38 14 H 1S -0.01227 -0.07744 -0.14491 -0.05267 -0.06810 39 15 H 1S -0.00919 0.12718 -0.12927 0.06319 -0.05183 40 16 H 1S 0.01125 -0.02545 0.17584 -0.06345 0.04291 41 17 S 1S 0.00802 -0.00400 -0.00343 0.00013 0.00175 42 1PX 0.54432 0.00340 -0.02525 -0.00474 -0.00133 43 1PY -0.37835 0.00167 0.01887 -0.00280 -0.00801 44 1PZ -0.24915 -0.00526 0.00540 -0.01195 -0.00155 45 1D 0 0.00846 0.00002 -0.00246 0.00171 0.00131 46 1D+1 -0.05537 0.00093 0.00228 0.00370 0.00308 47 1D-1 -0.08798 0.00346 0.00774 -0.00490 -0.00205 48 1D+2 0.27006 -0.00113 -0.01301 0.00283 0.00387 49 1D-2 0.11740 0.00238 -0.00998 -0.00139 0.00402 50 18 O 1S 0.16676 0.00226 -0.00674 -0.00001 -0.00012 51 1PX 0.29744 0.00602 -0.01006 0.00228 0.00024 52 1PY 0.12686 -0.00083 -0.00725 0.00143 0.00407 53 1PZ -0.05252 0.00065 0.00464 0.00690 0.00124 54 19 O 1S -0.15720 -0.00013 0.00397 -0.00022 0.00012 55 1PX 0.06926 -0.00912 -0.01105 0.00927 0.01050 56 1PY -0.34077 -0.00158 0.01906 -0.00051 -0.00246 57 1PZ -0.03098 -0.00327 -0.00204 0.00874 0.00240 41 42 43 44 45 V V V V V Eigenvalues -- 0.17521 0.18806 0.19478 0.20399 0.20961 1 1 C 1S 0.08224 -0.15847 0.34007 -0.09789 0.13994 2 1PX 0.05285 -0.13566 0.30166 -0.16336 0.17487 3 1PY -0.07791 -0.01208 -0.03953 -0.04503 0.01899 4 1PZ -0.02828 0.06055 -0.17153 0.10080 -0.12194 5 2 C 1S 0.21482 0.17123 0.11692 0.31435 0.06210 6 1PX -0.04817 0.13324 0.04272 0.20117 0.02032 7 1PY 0.05676 0.13982 0.14733 0.37379 0.09213 8 1PZ 0.07852 -0.03696 -0.00824 -0.07867 0.00590 9 3 C 1S -0.34716 -0.15276 0.19559 0.15782 -0.22927 10 1PX -0.06511 0.06208 -0.07707 -0.08137 0.09909 11 1PY 0.37335 0.20055 0.04000 -0.18425 -0.25086 12 1PZ -0.04859 -0.10032 0.07525 0.08944 -0.10705 13 4 C 1S 0.27449 0.42116 0.07187 -0.26463 0.00325 14 1PX 0.19315 0.02072 -0.17758 0.02389 0.01954 15 1PY 0.29244 0.03235 -0.07477 -0.11967 0.01786 16 1PZ -0.20260 -0.04932 0.19666 0.00417 -0.01982 17 5 C 1S 0.11935 -0.32840 0.12467 0.15067 -0.16567 18 1PX 0.23839 -0.13048 -0.03155 0.01318 -0.06286 19 1PY 0.03896 -0.21633 -0.06915 0.00786 0.00120 20 1PZ -0.29375 0.18162 0.05108 -0.04269 0.08885 21 6 C 1S -0.24468 0.32277 0.07845 -0.11918 -0.02750 22 1PX 0.15646 -0.15714 -0.03095 0.05056 -0.14293 23 1PY -0.05177 -0.07972 -0.12543 0.01042 0.17584 24 1PZ -0.25917 0.17380 -0.07011 -0.05995 0.25114 25 7 C 1S -0.07089 0.12919 -0.19976 0.06036 -0.08322 26 1PX 0.06576 -0.16068 0.39077 -0.19109 0.16670 27 1PY -0.06327 0.01309 -0.04149 -0.09264 -0.23482 28 1PZ -0.06117 0.10188 -0.24549 0.08510 -0.14454 29 8 C 1S -0.11655 -0.13165 -0.05905 -0.17656 -0.06585 30 1PX 0.00881 0.11455 0.07487 0.21659 -0.13640 31 1PY 0.15250 0.20393 0.17696 0.45405 0.17986 32 1PZ 0.00873 -0.05262 -0.01687 -0.06298 0.12857 33 9 H 1S -0.05013 0.02367 -0.24365 -0.03160 0.43396 34 10 H 1S 0.08267 -0.28919 -0.30382 0.19996 0.01477 35 11 H 1S 0.15178 -0.01475 -0.20028 -0.10649 0.08059 36 12 H 1S -0.02917 -0.20191 -0.18541 0.05727 0.29913 37 13 H 1S 0.06681 0.00264 -0.07366 0.16474 0.11720 38 14 H 1S 0.09056 -0.04776 -0.03433 -0.13192 0.21233 39 15 H 1S -0.05992 0.01182 -0.09404 -0.04226 -0.24095 40 16 H 1S -0.05296 -0.00700 -0.06264 -0.12823 -0.21309 41 17 S 1S 0.00470 0.00215 0.00403 -0.00067 -0.00208 42 1PX 0.01304 0.00172 0.00142 -0.00013 -0.00158 43 1PY -0.00467 -0.00032 -0.00377 -0.00112 0.00125 44 1PZ 0.00773 0.00831 -0.00241 -0.00692 0.00331 45 1D 0 -0.00762 -0.00137 0.00108 0.00481 0.00167 46 1D+1 -0.00662 -0.00690 -0.00502 0.00173 0.00260 47 1D-1 -0.00428 0.00780 0.00441 -0.00415 -0.00484 48 1D+2 -0.00024 -0.00378 0.00007 0.00126 0.00122 49 1D-2 0.00321 0.00158 -0.00209 -0.00203 -0.00101 50 18 O 1S 0.00163 -0.00042 0.00031 0.00070 -0.00082 51 1PX -0.00068 -0.00256 -0.00007 0.00254 -0.00156 52 1PY 0.00123 -0.00040 0.00062 0.00036 -0.00051 53 1PZ -0.00465 -0.00183 0.00207 0.00091 -0.00200 54 19 O 1S -0.00246 -0.00035 0.00072 -0.00034 -0.00003 55 1PX 0.00466 -0.00378 0.00565 0.00196 0.00005 56 1PY -0.00620 0.00299 0.00244 -0.00055 0.00198 57 1PZ 0.00538 -0.00896 0.00668 0.00500 -0.00641 46 47 48 49 50 V V V V V Eigenvalues -- 0.21145 0.21311 0.21718 0.22106 0.22238 1 1 C 1S 0.04948 0.10983 -0.03151 -0.04524 0.14260 2 1PX -0.03175 0.04555 -0.02698 0.12000 0.10381 3 1PY -0.13907 -0.11309 -0.03500 -0.13150 0.11017 4 1PZ -0.01903 -0.06068 0.02650 -0.11042 -0.03806 5 2 C 1S 0.10647 0.11875 -0.02433 0.09934 0.02934 6 1PX -0.02252 -0.05590 0.08849 0.09842 -0.10919 7 1PY 0.07857 0.02251 0.01941 -0.06515 0.18059 8 1PZ 0.03914 0.04509 -0.06100 -0.07790 0.11074 9 3 C 1S -0.13672 -0.16588 -0.09228 0.12478 -0.13891 10 1PX 0.02348 -0.04827 0.15770 -0.06671 -0.02628 11 1PY -0.11200 -0.06542 -0.21870 0.17152 -0.10644 12 1PZ -0.04385 0.01815 -0.13960 0.06579 -0.00259 13 4 C 1S 0.14088 -0.21344 0.00539 0.03913 -0.07890 14 1PX -0.11391 0.21359 -0.19678 0.10188 0.06339 15 1PY -0.00774 0.11177 0.11949 -0.08020 0.05610 16 1PZ 0.12893 -0.22214 0.21253 -0.10948 -0.05923 17 5 C 1S 0.04040 -0.02655 0.21054 -0.03078 -0.00569 18 1PX 0.08004 -0.13772 0.03891 -0.06051 -0.06726 19 1PY -0.02321 0.00718 0.13492 -0.23106 0.00815 20 1PZ -0.11013 0.18143 -0.03501 0.04184 0.08893 21 6 C 1S -0.29422 0.16481 0.01797 -0.08443 0.12309 22 1PX -0.03606 -0.09239 0.10734 -0.08601 -0.02316 23 1PY 0.15974 -0.20190 -0.16132 0.22105 -0.06510 24 1PZ 0.09207 0.03334 -0.21253 0.17898 0.00199 25 7 C 1S 0.03045 0.04542 -0.21260 -0.29762 -0.29712 26 1PX 0.10075 0.21085 -0.15225 -0.06434 -0.04653 27 1PY 0.31834 0.34307 0.18421 0.19693 -0.14470 28 1PZ 0.01853 -0.04165 0.12763 0.08878 -0.00581 29 8 C 1S 0.00519 0.03345 -0.07098 -0.20713 -0.29190 30 1PX 0.27880 0.02765 -0.17092 -0.16834 0.21532 31 1PY -0.01730 0.10797 0.09175 0.01641 -0.25926 32 1PZ -0.20006 0.00234 0.13662 0.11680 -0.20427 33 9 H 1S 0.20960 0.14606 0.32167 -0.25360 0.14595 34 10 H 1S -0.24694 0.40892 -0.23761 0.09566 0.12083 35 11 H 1S 0.00852 -0.07951 -0.02327 -0.19355 -0.03620 36 12 H 1S 0.37192 -0.22306 -0.25192 0.28943 -0.12579 37 13 H 1S -0.29147 -0.40409 0.09623 0.08616 0.32273 38 14 H 1S -0.31190 -0.02246 0.23097 0.31498 -0.06179 39 15 H 1S 0.20341 0.17961 0.38759 0.39656 0.10801 40 16 H 1S 0.18341 -0.10784 -0.14096 0.04199 0.54065 41 17 S 1S 0.00073 -0.00022 -0.00075 0.00050 -0.00058 42 1PX 0.00035 0.00162 -0.00074 -0.00035 0.00197 43 1PY -0.00153 0.00173 0.00074 -0.00205 -0.00018 44 1PZ -0.00106 0.00665 0.00184 -0.00322 0.00463 45 1D 0 -0.00163 0.00039 -0.00473 0.00255 -0.00055 46 1D+1 0.00267 -0.00320 0.00240 -0.00093 -0.00307 47 1D-1 -0.00731 -0.00050 0.00130 0.00014 0.00056 48 1D+2 0.00208 -0.00046 -0.00100 -0.00003 -0.00108 49 1D-2 0.00201 -0.00359 -0.00189 0.00204 -0.00106 50 18 O 1S 0.00002 -0.00084 -0.00046 0.00052 -0.00020 51 1PX -0.00006 -0.00285 -0.00093 0.00163 -0.00133 52 1PY 0.00068 -0.00098 -0.00154 0.00138 -0.00046 53 1PZ 0.00098 -0.00460 -0.00027 0.00148 -0.00324 54 19 O 1S -0.00140 0.00185 0.00111 -0.00172 0.00087 55 1PX 0.00364 0.00049 -0.00154 0.00064 -0.00057 56 1PY -0.00263 0.00220 0.00019 -0.00013 0.00124 57 1PZ 0.00343 -0.00506 0.00227 0.00109 -0.00311 51 52 53 54 55 V V V V V Eigenvalues -- 0.22684 0.23414 0.28059 0.29035 0.29537 1 1 C 1S 0.09045 -0.00665 0.00083 0.00179 -0.00038 2 1PX 0.04291 0.14615 0.00308 0.00059 0.00035 3 1PY -0.10795 0.03275 -0.00205 -0.00101 0.00013 4 1PZ -0.06055 -0.08422 0.00173 -0.00090 -0.00059 5 2 C 1S 0.07045 -0.01959 0.00130 0.00237 0.00157 6 1PX 0.02831 -0.12567 0.00055 0.00222 -0.00508 7 1PY 0.02717 -0.17628 -0.00087 0.00188 -0.00108 8 1PZ -0.02166 0.05483 0.00101 0.00469 -0.00269 9 3 C 1S 0.14246 -0.09520 0.00065 -0.01065 -0.01490 10 1PX -0.07405 -0.02519 -0.00017 0.01140 0.01851 11 1PY -0.02028 0.05522 -0.00267 -0.00063 0.00977 12 1PZ 0.09362 0.00880 0.00299 0.02450 0.02108 13 4 C 1S -0.05706 0.03549 -0.00062 0.00166 0.00403 14 1PX -0.02686 0.05041 -0.00196 -0.00570 0.00044 15 1PY -0.18585 0.05081 -0.00159 0.00018 0.00355 16 1PZ 0.01822 -0.05628 -0.00235 -0.01046 0.00234 17 5 C 1S -0.41549 0.01463 -0.00110 -0.00046 0.00360 18 1PX 0.14597 -0.05151 0.00272 -0.00090 0.00109 19 1PY 0.36503 -0.08973 0.00030 0.00132 -0.00265 20 1PZ -0.08928 0.05105 0.00135 -0.00203 0.00044 21 6 C 1S 0.02097 0.05937 0.00640 -0.00403 0.00478 22 1PX -0.11667 -0.00283 -0.01378 0.00597 -0.00562 23 1PY -0.12613 0.06829 -0.00103 -0.00372 0.00153 24 1PZ 0.08715 0.02906 -0.01247 0.00530 -0.01243 25 7 C 1S -0.17756 -0.31551 -0.00113 -0.00104 -0.00049 26 1PX 0.00878 -0.10823 0.00019 0.00108 -0.00030 27 1PY 0.08126 -0.06261 0.00036 0.00032 0.00000 28 1PZ 0.01737 0.05016 -0.00155 -0.00088 0.00037 29 8 C 1S 0.00058 0.47621 0.00069 -0.00111 0.00053 30 1PX 0.03110 0.12463 0.00008 0.00002 0.00089 31 1PY 0.07735 0.11757 0.00106 0.00211 -0.00058 32 1PZ -0.00505 -0.05971 -0.00063 -0.00237 0.00033 33 9 H 1S -0.12822 0.03015 0.00009 0.00067 0.00039 34 10 H 1S -0.00351 0.03603 0.00066 0.00170 -0.00332 35 11 H 1S 0.64439 -0.10248 0.00166 0.00133 -0.00311 36 12 H 1S -0.04900 0.00853 0.00021 0.00070 -0.00053 37 13 H 1S 0.06604 0.34004 0.00023 -0.00005 0.00046 38 14 H 1S -0.03954 -0.46477 -0.00080 -0.00045 -0.00051 39 15 H 1S 0.18439 0.20062 0.00043 0.00015 0.00055 40 16 H 1S -0.03924 -0.33631 -0.00094 -0.00018 -0.00003 41 17 S 1S -0.00036 0.00090 -0.11609 -0.00160 -0.07695 42 1PX -0.00270 0.00153 0.00865 -0.00795 0.03571 43 1PY 0.00059 0.00188 0.00763 0.01027 0.06190 44 1PZ -0.00360 0.00403 0.00679 -0.03864 0.01107 45 1D 0 0.00781 -0.00335 -0.01541 -0.07908 0.90457 46 1D+1 -0.00148 -0.00275 0.18019 0.54205 0.28634 47 1D-1 -0.00089 0.00193 -0.20341 0.76285 -0.12669 48 1D+2 0.00193 -0.00133 -0.36089 0.26714 0.11595 49 1D-2 -0.00472 -0.00055 0.81637 0.18286 -0.10903 50 18 O 1S -0.00029 -0.00037 0.06561 0.00229 0.04886 51 1PX -0.00012 -0.00177 0.20121 0.02938 0.11612 52 1PY 0.00028 -0.00082 0.10688 -0.00598 -0.02543 53 1PZ 0.00134 -0.00158 -0.05458 0.07736 -0.06493 54 19 O 1S -0.00073 -0.00005 0.06316 0.00276 0.05156 55 1PX 0.00171 -0.00206 -0.01095 0.01705 -0.08502 56 1PY 0.00332 -0.00047 0.22380 0.00006 0.10270 57 1PZ -0.00329 -0.00239 0.04137 0.05636 0.06808 56 57 V V Eigenvalues -- 0.30164 0.33245 1 1 C 1S -0.00002 0.00085 2 1PX 0.00208 -0.00230 3 1PY 0.00018 0.00025 4 1PZ 0.00027 -0.00240 5 2 C 1S 0.00140 0.00059 6 1PX 0.00235 0.00209 7 1PY 0.00133 -0.00007 8 1PZ 0.00353 0.00104 9 3 C 1S -0.00232 0.00063 10 1PX -0.00209 0.00002 11 1PY 0.00840 0.00019 12 1PZ 0.00847 -0.00031 13 4 C 1S 0.00197 0.00047 14 1PX 0.00047 0.00033 15 1PY 0.00070 -0.00030 16 1PZ 0.00134 -0.00122 17 5 C 1S -0.00086 0.00118 18 1PX 0.00106 0.00259 19 1PY -0.00162 -0.00031 20 1PZ 0.00252 0.00106 21 6 C 1S 0.01206 0.01042 22 1PX -0.01853 -0.01543 23 1PY 0.00623 0.00773 24 1PZ -0.01520 -0.01904 25 7 C 1S -0.00080 -0.00011 26 1PX 0.00018 -0.00023 27 1PY -0.00037 -0.00018 28 1PZ 0.00001 0.00090 29 8 C 1S -0.00115 -0.00024 30 1PX -0.00017 -0.00018 31 1PY 0.00130 0.00048 32 1PZ -0.00172 -0.00031 33 9 H 1S -0.00399 -0.00075 34 10 H 1S -0.00183 -0.00010 35 11 H 1S -0.00019 0.00009 36 12 H 1S -0.00299 0.00119 37 13 H 1S 0.00049 0.00037 38 14 H 1S -0.00007 0.00002 39 15 H 1S 0.00039 0.00047 40 16 H 1S 0.00026 -0.00008 41 17 S 1S -0.01919 0.01116 42 1PX 0.01404 -0.17410 43 1PY 0.00750 0.10259 44 1PZ -0.00239 0.06655 45 1D 0 -0.34687 -0.03397 46 1D+1 0.70025 -0.18333 47 1D-1 -0.51537 -0.23371 48 1D+2 0.11111 0.79675 49 1D-2 -0.26065 0.34150 50 18 O 1S 0.01461 -0.10092 51 1PX 0.07444 -0.19741 52 1PY -0.02453 0.09986 53 1PZ 0.12303 0.07517 54 19 O 1S 0.00928 0.08248 55 1PX -0.05293 -0.15877 56 1PY 0.04880 0.11226 57 1PZ -0.12270 0.05996 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09767 2 1PX -0.01606 0.96278 3 1PY 0.00212 -0.00179 0.96354 4 1PZ 0.01150 0.00209 -0.00461 0.96712 5 2 C 1S 0.27409 -0.15731 0.40204 0.18762 1.08671 6 1PX 0.16623 0.04370 0.21641 0.17387 0.00200 7 1PY -0.39979 0.19662 -0.44973 -0.26910 -0.01172 8 1PZ -0.18728 0.16303 -0.28200 0.07608 -0.00568 9 3 C 1S -0.01256 0.00632 -0.01574 -0.00638 0.26779 10 1PX -0.02050 0.01138 -0.03425 -0.01090 0.38342 11 1PY 0.00610 0.00794 0.01219 -0.00383 0.02548 12 1PZ 0.02246 -0.00830 0.02305 0.00812 -0.28335 13 4 C 1S -0.02305 0.01502 0.00463 -0.00999 -0.00153 14 1PX -0.01551 -0.00706 0.02967 -0.03188 -0.00191 15 1PY 0.00620 -0.01267 -0.02107 -0.00618 -0.00826 16 1PZ 0.00621 -0.01973 0.02054 -0.02270 0.02002 17 5 C 1S -0.00393 0.00488 0.00729 -0.00023 -0.02122 18 1PX -0.01991 0.01677 0.01995 0.01380 -0.00351 19 1PY -0.01121 0.00553 0.01630 0.00973 -0.01691 20 1PZ 0.01271 -0.01816 -0.02149 0.00787 -0.00298 21 6 C 1S 0.26559 -0.26524 -0.37534 0.07151 -0.01083 22 1PX 0.23990 -0.06798 -0.34833 0.14862 -0.01444 23 1PY 0.40469 -0.38261 -0.41400 0.07056 -0.02304 24 1PZ -0.08292 0.14130 0.08310 0.14818 -0.00388 25 7 C 1S 0.33106 0.42288 -0.02534 -0.26078 -0.01188 26 1PX -0.44393 -0.20051 -0.04045 0.66579 0.01407 27 1PY 0.03593 -0.03751 0.15952 -0.15812 -0.02282 28 1PZ 0.27106 0.66089 -0.14653 0.50851 -0.01046 29 8 C 1S -0.01236 0.00268 -0.01629 -0.00483 0.33173 30 1PX -0.00783 0.00558 0.00457 0.00392 -0.22766 31 1PY 0.02735 -0.01941 0.02794 0.01874 -0.46520 32 1PZ 0.00773 -0.00226 0.00613 0.00966 0.07219 33 9 H 1S 0.04013 -0.01915 0.05061 0.02256 -0.01307 34 10 H 1S 0.00470 -0.00319 -0.00353 0.00382 0.04773 35 11 H 1S 0.04761 -0.04440 -0.05539 0.00626 0.00517 36 12 H 1S -0.02096 0.02100 0.02475 -0.01593 0.03923 37 13 H 1S -0.00678 -0.00666 0.01462 0.00927 -0.01757 38 14 H 1S -0.01735 0.00787 -0.02147 -0.00916 -0.00809 39 15 H 1S -0.00876 -0.01325 -0.01452 0.00248 0.05380 40 16 H 1S 0.05365 -0.02369 0.06719 0.02890 -0.00777 41 17 S 1S -0.00096 -0.00412 -0.00231 -0.00387 -0.01203 42 1PX -0.00429 -0.00362 0.01632 -0.00887 0.02199 43 1PY -0.01339 0.02320 0.00946 0.01035 -0.00045 44 1PZ -0.01556 0.02631 0.00873 0.01332 0.01395 45 1D 0 0.00200 -0.00180 -0.00465 0.00052 -0.00480 46 1D+1 -0.00169 0.00386 -0.00092 0.00334 0.00128 47 1D-1 0.00303 -0.00469 -0.00165 -0.00248 0.00559 48 1D+2 -0.00400 -0.00030 0.00827 -0.00409 0.00809 49 1D-2 0.00127 0.00041 -0.00123 0.00113 -0.00028 50 18 O 1S 0.00089 -0.00303 0.00338 -0.00291 0.00666 51 1PX 0.00431 -0.00667 0.00432 -0.00322 0.01189 52 1PY 0.00671 -0.00707 -0.00852 0.00088 -0.00221 53 1PZ 0.00689 -0.01048 -0.00944 -0.00365 -0.01495 54 19 O 1S -0.00874 0.01076 0.00184 0.00641 -0.00206 55 1PX -0.00946 -0.01906 0.00794 -0.02952 -0.01857 56 1PY -0.00672 -0.00615 0.00699 -0.01342 -0.00118 57 1PZ -0.01032 0.00570 0.00493 0.00346 -0.01766 6 7 8 9 10 6 1PX 0.93630 7 1PY 0.00263 0.94736 8 1PZ 0.00783 -0.00056 0.94111 9 3 C 1S -0.38824 -0.04173 0.25456 1.11971 10 1PX -0.35886 -0.05917 0.42701 -0.03706 1.05059 11 1PY -0.04629 0.08352 0.03161 0.05974 -0.02980 12 1PZ 0.43809 0.03511 -0.04791 -0.00471 0.03836 13 4 C 1S 0.00440 0.00067 0.00073 0.30364 -0.11719 14 1PX 0.00018 -0.01854 0.01120 0.11987 0.38250 15 1PY 0.01684 0.00272 -0.00254 0.43691 -0.15711 16 1PZ -0.03080 -0.00318 0.01301 -0.22437 0.37655 17 5 C 1S 0.00988 0.01162 -0.00813 0.00052 -0.00329 18 1PX -0.00985 -0.00162 -0.04728 -0.00057 -0.03940 19 1PY 0.01769 0.00519 -0.00281 -0.01205 0.00783 20 1PZ 0.01219 -0.00966 -0.04296 0.00248 -0.03581 21 6 C 1S -0.00646 0.01396 0.00662 -0.02401 0.00770 22 1PX 0.00543 0.02516 0.00409 0.02357 -0.15553 23 1PY -0.02343 0.02277 0.01792 -0.02040 0.04466 24 1PZ 0.00053 0.00123 0.00211 0.00881 -0.10643 25 7 C 1S -0.00810 0.01078 0.00617 0.01907 0.03105 26 1PX 0.00801 -0.02434 -0.00282 -0.02914 -0.01869 27 1PY -0.00181 0.02290 0.00237 0.00745 -0.00337 28 1PZ 0.00472 0.01162 0.01538 0.00450 0.05265 29 8 C 1S 0.21901 0.44029 -0.07397 -0.01962 -0.00514 30 1PX 0.24522 -0.35557 0.41116 0.03082 0.00214 31 1PY -0.35745 -0.42322 -0.00804 0.00332 0.01911 32 1PZ 0.40778 -0.01148 0.64387 -0.01276 -0.02662 33 9 H 1S 0.01649 0.01185 -0.00574 0.56488 -0.31039 34 10 H 1S -0.06166 -0.00742 0.03281 -0.02159 0.00306 35 11 H 1S -0.00403 -0.00310 0.00505 0.03900 -0.00263 36 12 H 1S 0.02294 -0.04949 -0.02162 0.00949 -0.00171 37 13 H 1S -0.00911 0.02050 0.01000 0.00470 0.00349 38 14 H 1S 0.01063 -0.01589 -0.00733 0.05565 0.05862 39 15 H 1S 0.02915 -0.06361 -0.03147 -0.00789 -0.01095 40 16 H 1S -0.01590 -0.00041 0.01375 -0.01970 -0.01960 41 17 S 1S 0.00552 0.00325 -0.01089 0.00819 -0.04765 42 1PX -0.04406 -0.00510 -0.03338 0.04500 -0.06672 43 1PY -0.00813 0.00770 -0.01433 0.01417 -0.04066 44 1PZ -0.02847 -0.00472 -0.01030 0.09040 -0.19202 45 1D 0 0.00593 0.00076 0.00134 0.00529 -0.01688 46 1D+1 -0.00775 -0.00061 -0.00435 0.01748 -0.03721 47 1D-1 -0.00953 -0.00138 -0.00115 0.00810 -0.00268 48 1D+2 -0.01350 -0.00314 -0.00408 0.00757 -0.00271 49 1D-2 -0.00225 0.00145 -0.00501 0.00370 -0.01263 50 18 O 1S -0.00955 -0.00170 -0.00451 0.00252 0.00394 51 1PX -0.00722 -0.00462 0.00711 -0.01306 0.04860 52 1PY 0.00576 -0.00219 0.00465 -0.00626 0.00508 53 1PZ 0.02658 0.00358 0.01026 -0.04459 0.07881 54 19 O 1S 0.00153 0.00166 0.00063 0.00574 -0.02479 55 1PX 0.01965 0.00366 0.00051 -0.01266 -0.01203 56 1PY -0.00602 -0.00077 0.00056 -0.00186 0.01328 57 1PZ 0.02011 0.00606 0.00088 -0.02807 0.03309 11 12 13 14 15 11 1PY 1.06625 12 1PZ 0.03395 1.07431 13 4 C 1S -0.44375 0.19195 1.11135 14 1PX -0.16037 0.46465 -0.03903 0.98406 15 1PY -0.46473 0.27016 -0.01007 0.00605 0.95885 16 1PZ 0.26717 0.36988 0.06165 -0.08079 0.00306 17 5 C 1S 0.01385 0.00315 0.27555 0.18200 -0.40505 18 1PX -0.01335 -0.05062 -0.13350 0.23243 0.18234 19 1PY 0.03068 -0.01599 0.41228 0.21087 -0.44568 20 1PZ 0.01312 -0.03062 0.21580 0.30422 -0.29663 21 6 C 1S 0.01472 0.02259 0.00301 -0.01323 -0.00099 22 1PX -0.02637 -0.16764 -0.00194 0.03831 -0.00722 23 1PY 0.00461 0.07602 -0.00552 -0.00863 0.00698 24 1PZ -0.00447 -0.14108 -0.00897 0.01328 0.01928 25 7 C 1S 0.00056 -0.01459 0.00398 0.00165 0.00085 26 1PX 0.00112 0.04387 -0.00723 -0.01251 -0.00008 27 1PY -0.00040 -0.01597 0.00144 0.00415 0.00078 28 1PZ 0.00812 0.03517 0.00300 -0.01450 -0.00316 29 8 C 1S -0.01349 0.00747 0.02123 -0.00030 0.02664 30 1PX -0.00013 -0.04228 -0.02728 -0.07691 -0.03507 31 1PY -0.00322 -0.01324 -0.01615 0.02574 -0.02166 32 1PZ 0.00309 -0.02188 -0.01201 -0.12240 -0.01824 33 9 H 1S 0.67864 0.28347 -0.01346 0.00659 -0.00550 34 10 H 1S 0.02162 -0.00726 0.57050 -0.55149 -0.04235 35 11 H 1S -0.05024 0.03568 -0.01586 -0.01527 0.00820 36 12 H 1S -0.00279 -0.00554 0.04656 0.03154 -0.05667 37 13 H 1S -0.00118 -0.00656 -0.00212 -0.00318 0.00244 38 14 H 1S 0.01147 -0.04515 -0.00650 0.00224 -0.00848 39 15 H 1S 0.00123 0.00973 -0.00132 0.00150 -0.00204 40 16 H 1S -0.00065 0.01255 0.00409 0.00075 0.00368 41 17 S 1S -0.01407 -0.06189 -0.00184 0.06346 0.00165 42 1PX -0.01644 -0.12816 0.00312 -0.00355 0.00077 43 1PY 0.01553 -0.05733 -0.01234 0.04410 -0.00163 44 1PZ -0.03450 -0.24391 0.02012 -0.08575 0.00895 45 1D 0 -0.00746 -0.00957 0.00463 -0.00201 0.00496 46 1D+1 -0.00960 -0.05340 0.00264 -0.00303 0.00279 47 1D-1 0.00774 -0.00514 -0.00056 -0.02760 -0.00069 48 1D+2 -0.00472 -0.01847 0.00170 -0.01420 0.00152 49 1D-2 -0.00014 -0.02080 -0.00243 0.01517 -0.00138 50 18 O 1S -0.00083 -0.00559 -0.00056 -0.00378 -0.00024 51 1PX 0.00671 0.04564 -0.00404 -0.01310 -0.00266 52 1PY -0.00892 0.01229 0.00811 -0.00644 0.00249 53 1PZ 0.01137 0.10880 -0.01465 0.06842 -0.00566 54 19 O 1S 0.00144 -0.02752 -0.00272 0.00429 0.00003 55 1PX -0.01005 -0.00588 -0.00258 0.05919 0.00087 56 1PY 0.00697 0.02661 0.00216 -0.04835 0.00209 57 1PZ 0.00833 0.04212 -0.02076 0.08924 -0.00696 16 17 18 19 20 16 1PZ 0.97146 17 5 C 1S -0.18734 1.10451 18 1PX 0.28049 -0.01770 1.10130 19 1PY -0.25792 -0.06517 0.02377 1.06055 20 1PZ 0.11983 0.03212 0.06042 -0.03575 1.05032 21 6 C 1S -0.00409 0.30484 0.28012 0.04075 -0.42144 22 1PX 0.04182 -0.28350 0.25274 -0.07872 0.67226 23 1PY -0.03023 -0.02027 -0.16780 0.13647 -0.08675 24 1PZ 0.04143 0.40843 0.68406 -0.02285 -0.09955 25 7 C 1S -0.00103 0.02025 0.00553 0.00482 -0.03517 26 1PX -0.00851 -0.03453 -0.08294 0.00444 -0.00244 27 1PY 0.00346 0.00175 0.03411 -0.00269 0.02246 28 1PZ -0.01955 -0.01192 -0.13220 0.01531 -0.09030 29 8 C 1S -0.02248 0.00310 0.00086 0.00030 -0.00026 30 1PX -0.04798 -0.00367 0.01172 -0.00157 0.00916 31 1PY 0.04091 -0.00588 -0.00358 -0.00308 -0.00367 32 1PZ -0.10063 -0.00118 0.02111 -0.00126 0.01757 33 9 H 1S 0.01892 0.04637 -0.01898 0.05975 0.02857 34 10 H 1S 0.57537 -0.01872 0.00345 -0.02018 -0.01475 35 11 H 1S 0.00057 0.57329 -0.30621 -0.68996 0.24163 36 12 H 1S -0.02427 -0.02008 -0.01543 -0.00321 0.01870 37 13 H 1S -0.00023 -0.00701 -0.00278 -0.00389 0.01442 38 14 H 1S 0.01147 -0.00197 -0.00392 -0.00204 -0.00432 39 15 H 1S 0.00200 0.00464 0.00269 0.00287 -0.00584 40 16 H 1S -0.00510 -0.00101 0.00362 -0.00032 0.00461 41 17 S 1S 0.05770 -0.00134 0.00379 -0.00050 0.00442 42 1PX -0.01206 0.00239 0.04812 -0.00414 0.03554 43 1PY 0.05875 -0.00311 0.07267 -0.01599 0.05615 44 1PZ -0.09928 -0.00483 0.11652 -0.01166 0.11448 45 1D 0 -0.00795 0.00225 -0.01309 0.00299 -0.01289 46 1D+1 -0.00744 -0.00311 0.02230 -0.00302 0.02335 47 1D-1 -0.02517 0.00149 -0.01051 0.00165 -0.01243 48 1D+2 -0.01549 0.00168 0.01384 -0.00219 0.00813 49 1D-2 0.01691 0.00029 0.00973 -0.00182 0.00765 50 18 O 1S -0.00552 0.00137 0.00107 0.00061 -0.00163 51 1PX -0.01240 0.00303 -0.01673 0.00330 -0.02133 52 1PY -0.01326 0.00092 -0.04156 0.00729 -0.03001 53 1PZ 0.07405 0.00063 -0.06743 0.00702 -0.06200 54 19 O 1S 0.00852 -0.00195 0.05793 -0.00908 0.04470 55 1PX 0.05961 0.00301 0.03923 -0.00710 0.02826 56 1PY -0.04591 0.00053 -0.00969 0.00130 -0.00609 57 1PZ 0.09858 -0.01302 0.02701 -0.00690 0.02494 21 22 23 24 25 21 6 C 1S 1.12418 22 1PX 0.03316 0.88433 23 1PY -0.05474 0.00741 1.00393 24 1PZ -0.03126 -0.08198 0.07236 0.92088 25 7 C 1S -0.01934 -0.00590 -0.00310 0.01297 1.12364 26 1PX 0.01765 0.01852 0.01900 0.00176 0.05515 27 1PY 0.02610 -0.00796 0.01576 -0.00956 -0.00454 28 1PZ -0.00832 0.02670 -0.03272 0.02133 -0.03522 29 8 C 1S 0.01935 0.02125 0.02673 -0.00031 -0.01936 30 1PX -0.01197 0.02072 -0.02355 0.02105 -0.01729 31 1PY -0.02575 -0.03827 -0.02982 -0.00444 0.00550 32 1PZ -0.00078 0.05177 -0.01047 0.03173 0.00591 33 9 H 1S 0.01005 -0.01044 0.00701 -0.00559 -0.00642 34 10 H 1S 0.03981 -0.02091 -0.00619 0.05605 0.00472 35 11 H 1S -0.01670 0.00600 -0.01012 -0.00543 -0.00537 36 12 H 1S 0.57101 0.17238 -0.64411 -0.43651 -0.00939 37 13 H 1S 0.05609 0.03765 0.06142 -0.02083 0.55507 38 14 H 1S 0.00466 0.00022 0.00744 -0.00247 0.00071 39 15 H 1S -0.02002 -0.00966 -0.02131 0.00426 0.55670 40 16 H 1S -0.00759 -0.00619 -0.01215 0.00094 0.00705 41 17 S 1S 0.01422 -0.06719 0.02915 -0.05595 0.00230 42 1PX 0.00220 -0.00842 0.00004 -0.00245 0.00396 43 1PY -0.02173 -0.01855 0.00630 -0.00126 0.00242 44 1PZ -0.02647 0.06588 -0.02410 0.05171 0.00250 45 1D 0 0.00228 -0.00567 0.00423 -0.00450 -0.00077 46 1D+1 -0.00256 -0.00620 0.00632 -0.00553 0.00062 47 1D-1 -0.00044 0.03378 -0.01625 0.02500 -0.00135 48 1D+2 -0.00210 -0.00019 -0.00229 0.00179 0.00103 49 1D-2 -0.00031 -0.01786 0.01032 -0.01261 0.00001 50 18 O 1S 0.00104 0.00271 -0.00208 0.00316 0.00039 51 1PX 0.00064 0.01516 -0.00772 0.01392 -0.00045 52 1PY 0.00746 0.01077 -0.00425 0.00352 -0.00164 53 1PZ 0.00996 -0.03561 0.01419 -0.02805 -0.00150 54 19 O 1S -0.00536 -0.04241 0.02258 -0.03145 0.00291 55 1PX 0.04547 -0.16103 0.08306 -0.14859 0.00649 56 1PY -0.02993 0.10742 -0.03573 0.08754 -0.00030 57 1PZ 0.03445 -0.15281 0.07015 -0.10699 0.00681 26 27 28 29 30 26 1PX 1.03883 27 1PY 0.02018 1.14855 28 1PZ -0.00128 0.01744 1.02422 29 8 C 1S -0.00457 -0.01728 0.00146 1.12151 30 1PX -0.08511 0.01403 -0.12622 0.02592 1.11057 31 1PY 0.01535 -0.01067 0.03654 0.05745 -0.03919 32 1PZ -0.09518 0.05264 -0.19005 -0.01175 -0.03211 33 9 H 1S 0.00963 -0.00404 -0.00083 -0.00974 0.00272 34 10 H 1S -0.00837 0.00147 -0.00283 -0.00670 0.01218 35 11 H 1S 0.01123 0.00073 0.00139 0.00499 -0.00598 36 12 H 1S 0.01415 -0.00827 0.01081 -0.00754 0.00374 37 13 H 1S 0.46795 0.64797 -0.12383 0.00126 0.00630 38 14 H 1S -0.00327 0.01144 0.00354 0.55551 0.66851 39 15 H 1S 0.24861 -0.70424 -0.30988 0.00674 0.00680 40 16 H 1S 0.00261 0.00541 -0.00233 0.55667 -0.29710 41 17 S 1S 0.01058 -0.00533 0.02441 0.00258 0.02065 42 1PX 0.00414 -0.00445 0.01939 0.00257 0.00819 43 1PY 0.01324 -0.00829 0.03129 0.00105 0.00635 44 1PZ -0.01111 0.00167 -0.00839 0.00249 0.03354 45 1D 0 0.00087 0.00045 -0.00108 0.00014 0.00635 46 1D+1 -0.00042 -0.00023 0.00084 -0.00013 0.00945 47 1D-1 -0.00566 0.00321 -0.01310 -0.00090 -0.00328 48 1D+2 0.00241 -0.00154 0.00711 -0.00057 -0.00309 49 1D-2 0.00226 -0.00100 0.00360 0.00007 0.00260 50 18 O 1S -0.00017 -0.00018 0.00081 0.00008 -0.00406 51 1PX -0.00459 0.00222 -0.00956 -0.00081 -0.02397 52 1PY -0.00767 0.00463 -0.01856 -0.00086 0.00232 53 1PZ 0.00631 -0.00093 0.00449 -0.00057 -0.01177 54 19 O 1S 0.00442 -0.00374 0.01707 0.00098 0.00497 55 1PX 0.02754 -0.01355 0.06618 0.00211 0.02228 56 1PY 0.00039 0.00021 0.00165 0.00007 0.00216 57 1PZ 0.01552 -0.00926 0.04193 0.00311 -0.00251 31 32 33 34 35 31 1PY 1.06206 32 1PZ 0.02419 1.10025 33 9 H 1S 0.00934 0.00394 0.83161 34 10 H 1S 0.00692 0.00443 -0.01447 0.85245 35 11 H 1S -0.00444 -0.00362 -0.01037 -0.01193 0.83190 36 12 H 1S 0.01044 0.00148 0.00984 -0.01446 -0.01277 37 13 H 1S -0.01038 -0.00432 -0.00323 0.00066 0.01091 38 14 H 1S 0.07383 -0.44771 0.00462 0.01101 0.00083 39 15 H 1S 0.00070 -0.00186 0.00959 -0.00059 -0.00400 40 16 H 1S 0.67103 0.33858 0.01769 -0.00381 -0.00064 41 17 S 1S -0.01148 0.03452 0.00053 0.00628 0.00645 42 1PX -0.00491 0.01279 0.00056 0.00508 0.00148 43 1PY -0.00435 0.01244 0.01058 0.00384 -0.00160 44 1PZ -0.01115 0.04772 0.01430 0.01083 0.00323 45 1D 0 -0.00218 0.00933 -0.00025 -0.00109 -0.00015 46 1D+1 -0.00243 0.01279 -0.00176 0.00070 0.00167 47 1D-1 0.00241 -0.00677 0.00781 -0.00042 -0.00261 48 1D+2 0.00228 -0.00622 -0.00337 0.00018 -0.00054 49 1D-2 -0.00126 0.00424 -0.00164 0.00154 0.00079 50 18 O 1S 0.00148 -0.00636 -0.00013 0.00025 -0.00061 51 1PX 0.00888 -0.03644 -0.00132 -0.00252 -0.00275 52 1PY 0.00003 0.00233 -0.00382 -0.00311 0.00030 53 1PZ 0.00279 -0.01511 -0.00405 -0.00058 0.00018 54 19 O 1S -0.00280 0.00862 0.00366 0.00301 0.00353 55 1PX -0.01093 0.03657 -0.00888 0.00236 0.00844 56 1PY -0.00057 0.00284 0.01113 -0.00107 -0.00572 57 1PZ -0.00442 0.00203 -0.00030 0.00533 0.01248 36 37 38 39 40 36 12 H 1S 0.85278 37 13 H 1S 0.00256 0.84087 38 14 H 1S -0.00336 0.03956 0.83823 39 15 H 1S 0.01811 0.00407 -0.00151 0.84150 40 16 H 1S 0.00977 -0.00174 0.00753 0.00616 0.83950 41 17 S 1S 0.00584 -0.00044 -0.00165 0.00010 0.00139 42 1PX 0.00607 -0.00208 0.00203 0.00142 0.00157 43 1PY -0.01987 -0.00334 -0.00066 0.00117 0.00144 44 1PZ -0.00601 -0.00320 0.00136 0.00016 0.00091 45 1D 0 -0.00135 0.00082 -0.00039 -0.00042 0.00011 46 1D+1 -0.00370 -0.00037 0.00032 -0.00010 0.00016 47 1D-1 0.00451 0.00105 0.00128 -0.00040 -0.00034 48 1D+2 -0.00005 -0.00074 0.00115 0.00068 -0.00008 49 1D-2 -0.00539 -0.00006 -0.00027 0.00003 0.00023 50 18 O 1S 0.00150 -0.00010 0.00072 0.00029 0.00005 51 1PX 0.00169 0.00050 0.00157 0.00046 -0.00062 52 1PY 0.00679 0.00191 0.00017 -0.00092 -0.00016 53 1PZ 0.00195 0.00185 -0.00198 -0.00065 -0.00029 54 19 O 1S -0.00154 -0.00168 -0.00054 0.00063 0.00009 55 1PX 0.00886 -0.00192 -0.00249 0.00179 0.00037 56 1PY -0.00774 0.00039 0.00095 -0.00025 -0.00043 57 1PZ -0.00041 -0.00344 -0.00324 0.00099 0.00003 41 42 43 44 45 41 17 S 1S 1.88350 42 1PX 0.13230 0.79278 43 1PY 0.22487 0.06319 0.86591 44 1PZ -0.05017 -0.00659 -0.00505 0.79648 45 1D 0 0.07081 0.05878 0.08634 -0.00608 0.06052 46 1D+1 0.07586 0.05345 0.06750 -0.03834 0.01431 47 1D-1 -0.05423 -0.01595 -0.04780 -0.03912 -0.01143 48 1D+2 -0.06889 -0.10200 0.00998 0.02356 -0.03774 49 1D-2 0.13495 0.00762 0.08032 -0.00670 0.08049 50 18 O 1S 0.06572 -0.34765 0.01828 0.10390 -0.04906 51 1PX 0.16250 -0.58667 -0.02367 0.36818 -0.09840 52 1PY -0.10916 0.13043 0.53892 -0.07114 -0.06738 53 1PZ -0.03866 0.37070 -0.01934 0.50603 0.17388 54 19 O 1S 0.05207 0.15593 -0.29575 -0.07945 -0.04784 55 1PX -0.16420 0.25834 0.51867 0.17536 -0.01332 56 1PY 0.09429 0.38622 -0.36136 -0.25675 -0.11957 57 1PZ 0.06364 0.16456 -0.32264 0.52621 -0.16830 46 47 48 49 50 46 1D+1 0.09610 47 1D-1 -0.04690 0.04432 48 1D+2 -0.04564 0.00229 0.10850 49 1D-2 0.06441 -0.05761 -0.03570 0.17255 50 18 O 1S -0.06137 0.01965 0.08135 -0.05370 1.87436 51 1PX -0.24306 0.09055 0.20797 -0.19202 -0.24710 52 1PY -0.01189 0.11495 -0.12096 -0.32244 0.04187 53 1PZ -0.17480 0.05671 -0.14833 0.07621 0.07546 54 19 O 1S -0.04171 0.05121 -0.00874 -0.09609 0.04440 55 1PX -0.02821 -0.10155 0.27238 0.02502 0.05469 56 1PY -0.20493 0.14180 0.14294 -0.30299 0.09633 57 1PZ 0.12386 -0.10757 -0.04225 -0.14882 -0.00034 51 52 53 54 55 51 1PX 1.46320 52 1PY 0.09644 1.65934 53 1PZ 0.04795 -0.00652 1.61931 54 19 O 1S 0.06163 0.09413 -0.01158 1.88472 55 1PX 0.10012 -0.24078 -0.13819 0.11543 1.56117 56 1PY 0.13235 0.05657 0.00952 -0.18448 0.15959 57 1PZ -0.09450 0.13789 -0.24244 -0.08591 0.00758 56 57 56 1PY 1.58173 57 1PZ -0.03636 1.58784 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09767 2 1PX 0.00000 0.96278 3 1PY 0.00000 0.00000 0.96354 4 1PZ 0.00000 0.00000 0.00000 0.96712 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08671 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.93630 7 1PY 0.00000 0.94736 8 1PZ 0.00000 0.00000 0.94111 9 3 C 1S 0.00000 0.00000 0.00000 1.11971 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05059 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.06625 12 1PZ 0.00000 1.07431 13 4 C 1S 0.00000 0.00000 1.11135 14 1PX 0.00000 0.00000 0.00000 0.98406 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95885 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.97146 17 5 C 1S 0.00000 1.10451 18 1PX 0.00000 0.00000 1.10130 19 1PY 0.00000 0.00000 0.00000 1.06055 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05032 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12418 22 1PX 0.00000 0.88433 23 1PY 0.00000 0.00000 1.00393 24 1PZ 0.00000 0.00000 0.00000 0.92088 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12364 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03883 27 1PY 0.00000 1.14855 28 1PZ 0.00000 0.00000 1.02422 29 8 C 1S 0.00000 0.00000 0.00000 1.12151 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11057 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06206 32 1PZ 0.00000 1.10025 33 9 H 1S 0.00000 0.00000 0.83161 34 10 H 1S 0.00000 0.00000 0.00000 0.85245 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.83190 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85278 37 13 H 1S 0.00000 0.84087 38 14 H 1S 0.00000 0.00000 0.83823 39 15 H 1S 0.00000 0.00000 0.00000 0.84150 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83950 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 1.88350 42 1PX 0.00000 0.79278 43 1PY 0.00000 0.00000 0.86591 44 1PZ 0.00000 0.00000 0.00000 0.79648 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06052 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 0.09610 47 1D-1 0.00000 0.04432 48 1D+2 0.00000 0.00000 0.10850 49 1D-2 0.00000 0.00000 0.00000 0.17255 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87436 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 1.46320 52 1PY 0.00000 1.65934 53 1PZ 0.00000 0.00000 1.61931 54 19 O 1S 0.00000 0.00000 0.00000 1.88472 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56117 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 1.58173 57 1PZ 0.00000 1.58784 Gross orbital populations: 1 1 1 C 1S 1.09767 2 1PX 0.96278 3 1PY 0.96354 4 1PZ 0.96712 5 2 C 1S 1.08671 6 1PX 0.93630 7 1PY 0.94736 8 1PZ 0.94111 9 3 C 1S 1.11971 10 1PX 1.05059 11 1PY 1.06625 12 1PZ 1.07431 13 4 C 1S 1.11135 14 1PX 0.98406 15 1PY 0.95885 16 1PZ 0.97146 17 5 C 1S 1.10451 18 1PX 1.10130 19 1PY 1.06055 20 1PZ 1.05032 21 6 C 1S 1.12418 22 1PX 0.88433 23 1PY 1.00393 24 1PZ 0.92088 25 7 C 1S 1.12364 26 1PX 1.03883 27 1PY 1.14855 28 1PZ 1.02422 29 8 C 1S 1.12151 30 1PX 1.11057 31 1PY 1.06206 32 1PZ 1.10025 33 9 H 1S 0.83161 34 10 H 1S 0.85245 35 11 H 1S 0.83190 36 12 H 1S 0.85278 37 13 H 1S 0.84087 38 14 H 1S 0.83823 39 15 H 1S 0.84150 40 16 H 1S 0.83950 41 17 S 1S 1.88350 42 1PX 0.79278 43 1PY 0.86591 44 1PZ 0.79648 45 1D 0 0.06052 46 1D+1 0.09610 47 1D-1 0.04432 48 1D+2 0.10850 49 1D-2 0.17255 50 18 O 1S 1.87436 51 1PX 1.46320 52 1PY 1.65934 53 1PZ 1.61931 54 19 O 1S 1.88472 55 1PX 1.56117 56 1PY 1.58173 57 1PZ 1.58784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.991109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.911476 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.310862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.025731 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.316680 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.933318 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.335235 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.394389 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.831611 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852454 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.831904 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852782 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840868 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838232 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841505 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839505 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820663 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.616218 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.615459 Mulliken charges: 1 1 C 0.008891 2 C 0.088524 3 C -0.310862 4 C -0.025731 5 C -0.316680 6 C 0.066682 7 C -0.335235 8 C -0.394389 9 H 0.168389 10 H 0.147546 11 H 0.168096 12 H 0.147218 13 H 0.159132 14 H 0.161768 15 H 0.158495 16 H 0.160495 17 S 1.179337 18 O -0.616218 19 O -0.615459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 2 C 0.088524 3 C -0.142473 4 C 0.121815 5 C -0.148584 6 C 0.213901 7 C -0.017608 8 C -0.072126 17 S 1.179337 18 O -0.616218 19 O -0.615459 APT charges: 1 1 C 0.008891 2 C 0.088524 3 C -0.310862 4 C -0.025731 5 C -0.316680 6 C 0.066682 7 C -0.335235 8 C -0.394389 9 H 0.168389 10 H 0.147546 11 H 0.168096 12 H 0.147218 13 H 0.159132 14 H 0.161768 15 H 0.158495 16 H 0.160495 17 S 1.179337 18 O -0.616218 19 O -0.615459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008891 2 C 0.088524 3 C -0.142473 4 C 0.121815 5 C -0.148584 6 C 0.213901 7 C -0.017608 8 C -0.072126 17 S 1.179337 18 O -0.616218 19 O -0.615459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1483 Y= 0.4491 Z= 0.0801 Tot= 2.1962 N-N= 3.468276625596D+02 E-N=-6.218975988483D+02 KE=-3.449650396800D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.175138 -0.920783 2 O -1.109566 -1.022271 3 O -1.079270 -0.942452 4 O -1.017636 -1.024145 5 O -0.994385 -1.005116 6 O -0.903588 -0.911618 7 O -0.846869 -0.860889 8 O -0.772868 -0.776038 9 O -0.744534 -0.632238 10 O -0.720147 -0.714933 11 O -0.634599 -0.628453 12 O -0.610161 -0.580580 13 O -0.600587 -0.611767 14 O -0.582119 -0.482133 15 O -0.545702 -0.389853 16 O -0.542874 -0.450927 17 O -0.528638 -0.524636 18 O -0.524017 -0.445116 19 O -0.513324 -0.527107 20 O -0.493003 -0.481413 21 O -0.475832 -0.395733 22 O -0.455414 -0.442431 23 O -0.442295 -0.361210 24 O -0.436323 -0.380663 25 O -0.428440 -0.358023 26 O -0.404240 -0.395973 27 O -0.378679 -0.364996 28 O -0.348391 -0.269198 29 O -0.316952 -0.347557 30 V -0.032125 -0.303118 31 V -0.014322 -0.150030 32 V 0.015596 -0.144255 33 V 0.026894 -0.276624 34 V 0.045791 -0.213125 35 V 0.082894 -0.219668 36 V 0.100887 -0.058426 37 V 0.133963 -0.220732 38 V 0.135418 -0.222523 39 V 0.149393 -0.240248 40 V 0.163274 -0.190035 41 V 0.175215 -0.210742 42 V 0.188060 -0.233302 43 V 0.194777 -0.214910 44 V 0.203989 -0.190173 45 V 0.209609 -0.235765 46 V 0.211450 -0.245606 47 V 0.213108 -0.230894 48 V 0.217182 -0.231026 49 V 0.221065 -0.236174 50 V 0.222382 -0.240286 51 V 0.226840 -0.244276 52 V 0.234144 -0.246718 53 V 0.280586 -0.066656 54 V 0.290349 -0.126381 55 V 0.295373 -0.102193 56 V 0.301641 -0.108643 57 V 0.332447 -0.044159 Total kinetic energy from orbitals=-3.449650396800D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.088 -12.859 96.936 -28.385 3.833 63.040 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 0.000012123 0.000006772 -0.000002631 2 6 0.000009119 -0.000008883 0.000000937 3 6 -0.002287392 0.000754786 -0.003705908 4 6 -0.000002926 0.000005080 0.000002922 5 6 -0.000005743 -0.000000216 0.000008817 6 6 -0.006586282 -0.003491692 -0.005800889 7 6 -0.000006325 -0.000004406 0.000008873 8 6 0.000001794 0.000005659 -0.000001469 9 1 -0.000001783 -0.000000693 -0.000001802 10 1 -0.000001365 -0.000000393 -0.000000685 11 1 0.000001389 0.000002338 -0.000000556 12 1 -0.000001362 0.000001405 -0.000003109 13 1 -0.000000339 0.000000308 -0.000000212 14 1 -0.000001457 0.000000220 0.000001651 15 1 -0.000000478 -0.000000233 -0.000000606 16 1 -0.000001026 -0.000000576 0.000000976 17 16 0.002311270 -0.000760375 0.003679068 18 8 -0.000050344 -0.000014991 0.000025974 19 8 0.006611125 0.003505889 0.005788648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006611125 RMS 0.001954408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013025669 RMS 0.002262120 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 --- -0.02000 0.00184 0.00712 0.01055 0.01165 Eigenvalues --- 0.01705 0.01823 0.01938 0.01983 0.02084 Eigenvalues --- 0.02347 0.02853 0.03852 0.04401 0.04481 Eigenvalues --- 0.04591 0.06750 0.07849 0.08528 0.08562 Eigenvalues --- 0.08686 0.10183 0.10508 0.10691 0.10804 Eigenvalues --- 0.10963 0.13799 0.13935 0.14871 0.15537 Eigenvalues --- 0.17903 0.18954 0.25999 0.26322 0.26851 Eigenvalues --- 0.26932 0.27259 0.27934 0.27945 0.28091 Eigenvalues --- 0.30974 0.36994 0.37836 0.39110 0.45894 Eigenvalues --- 0.49639 0.57261 0.60496 0.72615 0.75574 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 D5 1 0.76600 0.21935 -0.21560 -0.20355 0.19132 D17 D24 D34 D8 R19 1 -0.17911 0.17906 -0.16183 0.15644 -0.13157 RFO step: Lambda0=4.856657919D-03 Lambda=-1.32641250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05886633 RMS(Int)= 0.00726997 Iteration 2 RMS(Cart)= 0.01102352 RMS(Int)= 0.00090847 Iteration 3 RMS(Cart)= 0.00001247 RMS(Int)= 0.00090844 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81178 0.00068 0.00000 0.00018 0.00011 2.81189 R2 2.80647 0.00048 0.00000 0.00975 0.00949 2.81596 R3 2.53371 0.00001 0.00000 -0.00232 -0.00232 2.53139 R4 2.79063 0.00024 0.00000 0.00201 0.00221 2.79284 R5 2.53597 0.00001 0.00000 -0.00150 -0.00150 2.53447 R6 2.59264 0.00008 0.00000 0.03285 0.03305 2.62569 R7 2.06292 0.00000 0.00000 -0.00029 -0.00029 2.06263 R8 2.70144 0.00070 0.00000 -0.03826 -0.03819 2.66325 R9 2.06313 0.00000 0.00000 0.00080 0.00080 2.06393 R10 2.59309 0.00061 0.00000 0.03529 0.03516 2.62825 R11 2.05232 0.00000 0.00000 -0.00166 -0.00166 2.05066 R12 2.06222 0.00000 0.00000 0.00007 0.00007 2.06229 R13 3.84350 0.01303 0.00000 -0.26439 -0.26439 3.57910 R14 2.04229 0.00000 0.00000 0.00100 0.00100 2.04329 R15 2.04224 0.00000 0.00000 0.00021 0.00021 2.04245 R16 2.04003 0.00000 0.00000 -0.00064 -0.00064 2.03939 R17 2.03968 0.00000 0.00000 -0.00026 -0.00026 2.03943 R18 2.69137 -0.00006 0.00000 0.01182 0.01182 2.70320 R19 2.74059 -0.00055 0.00000 0.04439 0.04439 2.78498 A1 2.02170 0.00080 0.00000 -0.01139 -0.01358 2.00812 A2 2.15835 -0.00044 0.00000 0.00850 0.00958 2.16793 A3 2.10294 -0.00037 0.00000 0.00296 0.00405 2.10699 A4 2.01822 0.00027 0.00000 -0.01054 -0.01234 2.00588 A5 2.15126 -0.00013 0.00000 0.00216 0.00305 2.15430 A6 2.11364 -0.00014 0.00000 0.00845 0.00934 2.12298 A7 2.11579 -0.00056 0.00000 -0.02094 -0.02488 2.09091 A8 2.03288 0.00030 0.00000 0.00143 -0.00057 2.03231 A9 2.10350 0.00036 0.00000 -0.01043 -0.01203 2.09147 A10 2.09665 0.00029 0.00000 -0.00678 -0.00875 2.08790 A11 2.11121 -0.00005 0.00000 -0.01151 -0.01061 2.10060 A12 2.06858 -0.00013 0.00000 0.01594 0.01678 2.08536 A13 2.07035 0.00092 0.00000 -0.01285 -0.01515 2.05520 A14 2.08044 -0.00015 0.00000 0.01984 0.02088 2.10131 A15 2.12207 -0.00060 0.00000 -0.00969 -0.00865 2.11342 A16 2.10721 -0.00159 0.00000 -0.02784 -0.03188 2.07532 A17 2.03894 0.00060 0.00000 0.00988 0.00907 2.04801 A18 1.55397 0.00270 0.00000 0.04388 0.04493 1.59890 A19 2.11931 0.00069 0.00000 -0.00172 -0.00253 2.11678 A20 1.66606 0.00299 0.00000 0.05583 0.05675 1.72281 A21 1.66546 -0.00431 0.00000 -0.00325 -0.00367 1.66179 A22 2.15737 0.00000 0.00000 -0.00213 -0.00213 2.15524 A23 2.15318 0.00000 0.00000 0.00183 0.00183 2.15501 A24 1.97264 0.00000 0.00000 0.00029 0.00029 1.97293 A25 2.15802 0.00000 0.00000 0.00050 0.00050 2.15852 A26 2.15439 0.00000 0.00000 -0.00058 -0.00058 2.15381 A27 1.97071 0.00000 0.00000 0.00007 0.00007 1.97078 A28 2.28140 -0.00003 0.00000 -0.04354 -0.04354 2.23786 A29 2.07009 0.01197 0.00000 0.02694 0.02694 2.09704 D1 0.07022 0.00083 0.00000 0.00796 0.00781 0.07803 D2 -3.08377 0.00004 0.00000 0.01412 0.01376 -3.07001 D3 -3.05016 0.00167 0.00000 0.00438 0.00448 -3.04569 D4 0.07903 0.00088 0.00000 0.01054 0.01043 0.08946 D5 -0.44697 -0.00019 0.00000 -0.13306 -0.13223 -0.57920 D6 2.89305 0.00139 0.00000 -0.02422 -0.02381 2.86924 D7 1.22467 0.00483 0.00000 -0.04312 -0.04337 1.18130 D8 2.67414 -0.00101 0.00000 -0.12952 -0.12894 2.54520 D9 -0.26903 0.00058 0.00000 -0.02068 -0.02051 -0.28954 D10 -1.93740 0.00402 0.00000 -0.03958 -0.04008 -1.97748 D11 0.00945 -0.00043 0.00000 0.00388 0.00375 0.01320 D12 -3.13428 -0.00043 0.00000 0.00151 0.00138 -3.13290 D13 -3.10999 0.00043 0.00000 0.00030 0.00043 -3.10956 D14 0.02947 0.00043 0.00000 -0.00207 -0.00194 0.02753 D15 0.32873 -0.00099 0.00000 0.11863 0.11797 0.44670 D16 -3.07661 -0.00049 0.00000 -0.00742 -0.00781 -3.08443 D17 -2.80076 -0.00022 0.00000 0.11266 0.11219 -2.68857 D18 0.07709 0.00027 0.00000 -0.01340 -0.01360 0.06349 D19 0.00008 0.00041 0.00000 -0.00039 -0.00031 -0.00023 D20 -3.12849 0.00041 0.00000 0.00057 0.00065 -3.12784 D21 3.12862 -0.00041 0.00000 0.00597 0.00588 3.13450 D22 0.00005 -0.00041 0.00000 0.00692 0.00684 0.00689 D23 -0.37744 0.00090 0.00000 -0.12767 -0.12724 -0.50468 D24 2.89060 -0.00003 0.00000 -0.10699 -0.10663 2.78397 D25 3.03848 0.00040 0.00000 0.00177 0.00121 3.03969 D26 0.02334 -0.00053 0.00000 0.02245 0.02182 0.04515 D27 -0.00755 -0.00061 0.00000 -0.00290 -0.00297 -0.01052 D28 -2.99771 -0.00175 0.00000 0.01766 0.01786 -2.97985 D29 3.01065 0.00029 0.00000 -0.02501 -0.02534 2.98532 D30 0.02050 -0.00085 0.00000 -0.00445 -0.00452 0.01598 D31 0.42521 0.00011 0.00000 0.13354 0.13265 0.55786 D32 -2.92403 -0.00158 0.00000 0.02077 0.02094 -2.90309 D33 -1.18274 -0.00466 0.00000 0.05209 0.05247 -1.13026 D34 -2.87159 0.00132 0.00000 0.11513 0.11435 -2.75725 D35 0.06235 -0.00036 0.00000 0.00237 0.00264 0.06499 D36 1.80364 -0.00344 0.00000 0.03368 0.03417 1.83781 D37 -1.18324 0.00033 0.00000 -0.02904 -0.02925 -1.21249 D38 0.92489 -0.00088 0.00000 -0.05050 -0.05044 0.87445 D39 3.06045 -0.00041 0.00000 -0.04317 -0.04302 3.01744 D40 -1.89717 -0.00002 0.00000 0.06131 0.06131 -1.83586 Item Value Threshold Converged? Maximum Force 0.013026 0.000450 NO RMS Force 0.002262 0.000300 NO Maximum Displacement 0.203079 0.001800 NO RMS Displacement 0.061531 0.001200 NO Predicted change in Energy= 2.218448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552681 -0.347502 0.219465 2 6 0 -1.038810 0.920847 -0.364771 3 6 0 0.211909 0.787478 -1.140736 4 6 0 0.532484 -0.429279 -1.730073 5 6 0 0.076868 -1.628028 -1.145583 6 6 0 -0.674681 -1.535037 0.020984 7 6 0 -2.721320 -0.460603 0.864363 8 6 0 -1.652316 2.104310 -0.217119 9 1 0 0.640767 1.710965 -1.533945 10 1 0 1.243893 -0.471269 -2.557721 11 1 0 0.439939 -2.586010 -1.503396 12 1 0 -0.869720 -2.411807 0.640825 13 1 0 -3.405522 0.364185 1.008321 14 1 0 -2.569028 2.238158 0.336410 15 1 0 -3.079521 -1.386771 1.291060 16 1 0 -1.285798 3.021824 -0.651336 17 16 0 1.429309 0.368547 0.737012 18 8 0 2.785772 0.419763 0.285761 19 8 0 0.653232 -0.810504 1.160659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487986 0.000000 3 C 2.500420 1.477907 0.000000 4 C 2.855748 2.481100 1.389454 0.000000 5 C 2.481639 2.889839 2.419282 1.409331 0.000000 6 C 1.490141 2.512522 2.744032 2.397113 1.390810 7 C 1.339553 2.500002 3.765894 4.161649 3.637667 8 C 2.492371 1.341184 2.462205 3.671710 4.216927 9 H 3.481802 2.193681 1.091495 2.151938 3.408472 10 H 3.943210 3.457999 2.158073 1.092185 2.166604 11 H 3.456835 3.972558 3.400579 2.170585 1.085164 12 H 2.214800 3.485169 3.818286 3.393782 2.168316 13 H 2.135840 2.792235 4.228880 4.861715 4.553598 14 H 2.780696 2.137412 3.466994 4.583115 4.913702 15 H 2.135331 3.497338 4.634058 4.805269 3.994774 16 H 3.490254 2.134766 2.734034 4.047213 4.870550 17 S 3.110120 2.758726 2.276731 2.743598 3.059341 18 O 4.406276 3.911740 2.965616 3.140345 3.685153 19 O 2.442596 2.861385 2.836324 2.918261 2.513821 6 7 8 9 10 6 C 0.000000 7 C 2.460575 0.000000 8 C 3.775886 2.981803 0.000000 9 H 3.832068 4.665964 2.673384 0.000000 10 H 3.385594 5.237718 4.527699 2.484759 0.000000 11 H 2.161170 4.485220 5.294445 4.301775 2.496011 12 H 1.091315 2.699183 4.663029 4.899842 4.296946 13 H 3.469780 1.081264 2.757439 4.964815 5.918758 14 H 4.233798 2.754130 1.079199 3.752192 5.500487 15 H 2.723661 1.080817 4.061917 5.605102 5.860304 16 H 4.646554 4.060217 1.079218 2.491787 4.715437 17 S 2.926278 4.234552 3.663284 2.753385 3.405133 18 O 3.983226 5.606950 4.773595 3.095089 3.355103 19 O 1.893981 3.405558 3.963580 3.690373 3.780253 11 12 13 14 15 11 H 0.000000 12 H 2.518579 0.000000 13 H 5.458933 3.777761 0.000000 14 H 5.975899 4.960090 2.159388 0.000000 15 H 4.651210 2.521254 1.803349 3.783130 0.000000 16 H 5.928910 5.600638 3.782953 1.799015 5.140628 17 S 3.837667 3.609038 4.842439 4.432000 4.870077 18 O 4.211732 4.637509 6.233563 5.655352 6.218991 19 O 3.208599 2.270195 4.228072 4.511839 3.779224 16 17 18 19 16 H 0.000000 17 S 4.042176 0.000000 18 O 4.922047 1.430469 0.000000 19 O 4.661534 1.473748 2.612801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.555762 -0.385868 -0.178389 2 6 0 1.057696 0.917250 0.339218 3 6 0 -0.210674 0.843855 1.094241 4 6 0 -0.568779 -0.338937 1.729337 5 6 0 -0.127450 -1.571354 1.207235 6 6 0 0.648814 -1.545260 0.053508 7 6 0 2.734226 -0.551197 -0.793444 8 6 0 1.699170 2.080235 0.152799 9 1 0 -0.627366 1.792362 1.437844 10 1 0 -1.297134 -0.329841 2.543145 11 1 0 -0.517924 -2.505003 1.598912 12 1 0 0.837262 -2.452292 -0.523335 13 1 0 3.438622 0.252249 -0.959066 14 1 0 2.629291 2.170751 -0.386972 15 1 0 3.080894 -1.502409 -1.171840 16 1 0 1.343854 3.023303 0.538912 17 16 0 -1.399425 0.367677 -0.788212 18 8 0 -2.763132 0.466516 -0.367762 19 8 0 -0.640527 -0.844551 -1.143893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5757501 0.9442302 0.8592378 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 348.2812127418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999726 0.021492 0.005505 0.007404 Ang= 2.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.622530544626E-02 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 1.0002 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 -0.001634790 0.000492342 0.000356787 2 6 -0.000847993 0.000230544 0.000027444 3 6 0.001239353 0.004192529 0.003941001 4 6 0.000708868 -0.007135627 -0.000960762 5 6 0.005042320 0.001920537 -0.005311224 6 6 0.000186924 0.002046780 0.006767780 7 6 0.000155218 0.000135870 -0.000161386 8 6 0.000083894 -0.000224056 0.000062293 9 1 -0.000212484 0.000310953 -0.000576780 10 1 -0.000391267 -0.000044572 -0.000239756 11 1 -0.000324060 -0.000005560 -0.000415335 12 1 -0.000587212 -0.000617054 -0.000100244 13 1 0.000039268 0.000011000 0.000068530 14 1 0.000023497 0.000006088 0.000069889 15 1 -0.000001608 0.000002707 -0.000032096 16 1 0.000010302 0.000002042 -0.000011615 17 16 0.000867716 0.005061697 -0.003034882 18 8 0.000539612 0.000107876 -0.000548408 19 8 -0.004897557 -0.006494095 0.000098763 ------------------------------------------------------------------- Cartesian Forces: Max 0.007135627 RMS 0.002303134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007586764 RMS 0.001596942 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 --- -0.04489 0.00200 0.00751 0.01068 0.01285 Eigenvalues --- 0.01709 0.01824 0.01937 0.01986 0.02086 Eigenvalues --- 0.02348 0.02851 0.03997 0.04400 0.04481 Eigenvalues --- 0.04602 0.06764 0.07814 0.08528 0.08566 Eigenvalues --- 0.08698 0.10160 0.10479 0.10688 0.10801 Eigenvalues --- 0.10924 0.13755 0.13924 0.14869 0.15520 Eigenvalues --- 0.17896 0.18926 0.25999 0.26319 0.26851 Eigenvalues --- 0.26931 0.27256 0.27925 0.27945 0.28090 Eigenvalues --- 0.30688 0.36954 0.37790 0.39105 0.45886 Eigenvalues --- 0.49638 0.57200 0.60412 0.72587 0.75574 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 D24 1 -0.76693 -0.20845 0.20039 0.18012 -0.17690 D5 R19 D17 D34 D8 1 -0.17193 0.16848 0.16402 0.15420 -0.14158 RFO step: Lambda0=1.239370383D-03 Lambda=-6.68197097D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02382912 RMS(Int)= 0.00031117 Iteration 2 RMS(Cart)= 0.00043708 RMS(Int)= 0.00011844 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81189 0.00024 0.00000 0.00014 0.00013 2.81201 R2 2.81596 0.00097 0.00000 -0.00342 -0.00344 2.81252 R3 2.53139 -0.00024 0.00000 0.00060 0.00060 2.53199 R4 2.79284 0.00126 0.00000 -0.00012 -0.00011 2.79273 R5 2.53447 -0.00023 0.00000 0.00047 0.00047 2.53494 R6 2.62569 0.00531 0.00000 -0.00483 -0.00480 2.62088 R7 2.06263 0.00039 0.00000 0.00037 0.00037 2.06300 R8 2.66325 -0.00324 0.00000 0.00735 0.00736 2.67061 R9 2.06393 -0.00007 0.00000 -0.00050 -0.00050 2.06343 R10 2.62825 0.00567 0.00000 -0.00622 -0.00624 2.62201 R11 2.05066 0.00003 0.00000 0.00056 0.00056 2.05123 R12 2.06229 0.00054 0.00000 0.00059 0.00059 2.06288 R13 3.57910 -0.00505 0.00000 0.11689 0.11689 3.69600 R14 2.04329 -0.00001 0.00000 -0.00023 -0.00023 2.04306 R15 2.04245 -0.00001 0.00000 0.00002 0.00002 2.04247 R16 2.03939 0.00002 0.00000 0.00024 0.00024 2.03963 R17 2.03943 0.00001 0.00000 0.00016 0.00016 2.03958 R18 2.70320 0.00069 0.00000 -0.00224 -0.00224 2.70095 R19 2.78498 0.00591 0.00000 -0.00713 -0.00713 2.77785 A1 2.00812 -0.00071 0.00000 0.00515 0.00481 2.01294 A2 2.16793 0.00021 0.00000 -0.00374 -0.00357 2.16436 A3 2.10699 0.00050 0.00000 -0.00146 -0.00129 2.10570 A4 2.00588 0.00047 0.00000 0.00622 0.00592 2.01180 A5 2.15430 -0.00033 0.00000 -0.00236 -0.00221 2.15209 A6 2.12298 -0.00014 0.00000 -0.00386 -0.00371 2.11927 A7 2.09091 0.00002 0.00000 0.00911 0.00866 2.09956 A8 2.03231 -0.00008 0.00000 0.00102 0.00094 2.03325 A9 2.09147 -0.00013 0.00000 0.00225 0.00218 2.09365 A10 2.08790 -0.00024 0.00000 0.00434 0.00402 2.09192 A11 2.10060 0.00015 0.00000 0.00106 0.00117 2.10178 A12 2.08536 0.00008 0.00000 -0.00359 -0.00347 2.08188 A13 2.05520 -0.00040 0.00000 0.00671 0.00633 2.06153 A14 2.10131 -0.00009 0.00000 -0.00537 -0.00527 2.09604 A15 2.11342 0.00048 0.00000 0.00168 0.00179 2.11521 A16 2.07532 0.00080 0.00000 0.01370 0.01318 2.08850 A17 2.04801 -0.00015 0.00000 -0.00267 -0.00271 2.04530 A18 1.59890 -0.00105 0.00000 -0.01148 -0.01129 1.58761 A19 2.11678 -0.00052 0.00000 -0.00092 -0.00099 2.11579 A20 1.72281 -0.00161 0.00000 -0.02643 -0.02631 1.69650 A21 1.66179 0.00224 0.00000 0.00585 0.00578 1.66757 A22 2.15524 0.00001 0.00000 0.00068 0.00068 2.15592 A23 2.15501 -0.00001 0.00000 -0.00062 -0.00062 2.15439 A24 1.97293 0.00000 0.00000 -0.00006 -0.00006 1.97287 A25 2.15852 0.00000 0.00000 -0.00004 -0.00004 2.15848 A26 2.15381 -0.00001 0.00000 0.00013 0.00013 2.15394 A27 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A28 2.23786 0.00035 0.00000 0.00936 0.00936 2.24722 A29 2.09704 -0.00759 0.00000 -0.02028 -0.02028 2.07675 D1 0.07803 -0.00036 0.00000 0.00012 0.00012 0.07815 D2 -3.07001 -0.00001 0.00000 -0.00008 -0.00011 -3.07012 D3 -3.04569 -0.00071 0.00000 0.00320 0.00322 -3.04246 D4 0.08946 -0.00036 0.00000 0.00299 0.00300 0.09245 D5 -0.57920 0.00011 0.00000 0.04733 0.04745 -0.53175 D6 2.86924 -0.00027 0.00000 0.01260 0.01264 2.88188 D7 1.18130 -0.00224 0.00000 0.01226 0.01223 1.19354 D8 2.54520 0.00044 0.00000 0.04434 0.04443 2.58963 D9 -0.28954 0.00005 0.00000 0.00961 0.00962 -0.27993 D10 -1.97748 -0.00191 0.00000 0.00927 0.00922 -1.96827 D11 0.01320 0.00011 0.00000 -0.00311 -0.00312 0.01008 D12 -3.13290 0.00015 0.00000 -0.00150 -0.00151 -3.13441 D13 -3.10956 -0.00024 0.00000 0.00007 0.00008 -3.10947 D14 0.02753 -0.00020 0.00000 0.00168 0.00169 0.02922 D15 0.44670 0.00046 0.00000 -0.04436 -0.04442 0.40228 D16 -3.08443 -0.00009 0.00000 -0.01033 -0.01035 -3.09478 D17 -2.68857 0.00012 0.00000 -0.04416 -0.04420 -2.73277 D18 0.06349 -0.00044 0.00000 -0.01013 -0.01013 0.05335 D19 -0.00023 -0.00013 0.00000 0.00070 0.00071 0.00049 D20 -3.12784 -0.00018 0.00000 -0.00036 -0.00035 -3.12819 D21 3.13450 0.00025 0.00000 0.00052 0.00051 3.13500 D22 0.00689 0.00019 0.00000 -0.00055 -0.00056 0.00633 D23 -0.50468 -0.00037 0.00000 0.04315 0.04320 -0.46148 D24 2.78397 -0.00027 0.00000 0.02925 0.02927 2.81324 D25 3.03969 0.00019 0.00000 0.00816 0.00816 3.04785 D26 0.04515 0.00029 0.00000 -0.00574 -0.00577 0.03938 D27 -0.01052 0.00047 0.00000 0.00729 0.00727 -0.00324 D28 -2.97985 0.00053 0.00000 -0.01241 -0.01238 -2.99224 D29 2.98532 0.00038 0.00000 0.02146 0.02143 3.00674 D30 0.01598 0.00044 0.00000 0.00176 0.00177 0.01775 D31 0.55786 -0.00008 0.00000 -0.05195 -0.05208 0.50578 D32 -2.90309 0.00039 0.00000 -0.01598 -0.01600 -2.91908 D33 -1.13026 0.00189 0.00000 -0.02642 -0.02635 -1.15661 D34 -2.75725 -0.00021 0.00000 -0.03282 -0.03292 -2.79017 D35 0.06499 0.00027 0.00000 0.00315 0.00316 0.06815 D36 1.83781 0.00177 0.00000 -0.00730 -0.00719 1.83062 D37 -1.21249 0.00052 0.00000 0.02240 0.02237 -1.19013 D38 0.87445 0.00094 0.00000 0.03099 0.03100 0.90545 D39 3.01744 0.00062 0.00000 0.02597 0.02599 3.04343 D40 -1.83586 0.00071 0.00000 -0.02193 -0.02193 -1.85779 Item Value Threshold Converged? Maximum Force 0.007587 0.000450 NO RMS Force 0.001597 0.000300 NO Maximum Displacement 0.094134 0.001800 NO RMS Displacement 0.023869 0.001200 NO Predicted change in Energy= 2.993788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.557221 -0.351842 0.211581 2 6 0 -1.040181 0.915392 -0.372447 3 6 0 0.198132 0.784103 -1.168304 4 6 0 0.540968 -0.435414 -1.732898 5 6 0 0.084832 -1.636418 -1.144057 6 6 0 -0.698511 -1.548508 -0.002204 7 6 0 -2.720407 -0.454440 0.868639 8 6 0 -1.643220 2.102270 -0.207789 9 1 0 0.620187 1.707980 -1.568448 10 1 0 1.260051 -0.482281 -2.553272 11 1 0 0.460716 -2.592061 -1.495747 12 1 0 -0.907026 -2.427848 0.610117 13 1 0 -3.393175 0.377277 1.025144 14 1 0 -2.550752 2.238698 0.360292 15 1 0 -3.084154 -1.378672 1.294864 16 1 0 -1.276315 3.020429 -0.640517 17 16 0 1.421930 0.376320 0.753860 18 8 0 2.773964 0.469577 0.299813 19 8 0 0.674956 -0.815293 1.181553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488053 0.000000 3 C 2.505138 1.477851 0.000000 4 C 2.861885 2.485063 1.386912 0.000000 5 C 2.486811 2.893574 2.423292 1.413225 0.000000 6 C 1.488320 2.514880 2.757686 2.402205 1.387510 7 C 1.339869 2.497977 3.768420 4.171920 3.649299 8 C 2.491171 1.341435 2.459823 3.679195 4.223807 9 H 3.486041 2.194410 1.091694 2.151153 3.413460 10 H 3.949487 3.464181 2.156278 1.091920 2.167731 11 H 3.464913 3.977024 3.402154 2.171130 1.085462 12 H 2.211648 3.487179 3.834160 3.399441 2.165011 13 H 2.136405 2.789160 4.227790 4.872858 4.566940 14 H 2.778510 2.137726 3.465373 4.592500 4.921981 15 H 2.135276 3.495780 4.638770 4.816491 4.007148 16 H 3.489584 2.135136 2.730148 4.054463 4.877756 17 S 3.114423 2.760645 2.314883 2.760248 3.072627 18 O 4.409273 3.898511 2.981477 3.152332 3.708289 19 O 2.477549 2.889962 2.882231 2.942156 2.535933 6 7 8 9 10 6 C 0.000000 7 C 2.458335 0.000000 8 C 3.776628 2.975868 0.000000 9 H 3.846661 4.666371 2.670181 0.000000 10 H 3.388326 5.249217 4.539842 2.485265 0.000000 11 H 2.159510 4.503253 5.303030 4.303611 2.491680 12 H 1.091629 2.692494 4.661858 4.917683 4.299824 13 H 3.467752 1.081140 2.749194 4.960299 5.932656 14 H 4.231446 2.745941 1.079325 3.749207 5.514961 15 H 2.720757 1.080826 4.056009 5.607862 5.872289 16 H 4.649354 4.054339 1.079301 2.486021 4.728717 17 S 2.961903 4.226380 3.646754 2.794499 3.420602 18 O 4.027650 5.600489 4.736545 3.108505 3.367204 19 O 1.955837 3.428792 3.976981 3.732614 3.795016 11 12 13 14 15 11 H 0.000000 12 H 2.516416 0.000000 13 H 5.479447 3.771195 0.000000 14 H 5.987492 4.953878 2.148627 0.000000 15 H 4.671822 2.511878 1.803219 3.774031 0.000000 16 H 5.937066 5.602160 3.773828 1.799141 5.134790 17 S 3.846550 3.648021 4.822742 4.405173 4.865951 18 O 4.236600 4.694790 6.210333 5.611243 6.222837 19 O 3.220363 2.330138 4.242214 4.517358 3.802781 16 17 18 19 16 H 0.000000 17 S 4.026926 0.000000 18 O 4.878097 1.429283 0.000000 19 O 4.673346 1.469977 2.614229 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.561858 -0.372219 -0.182209 2 6 0 1.048970 0.913998 0.362672 3 6 0 -0.202826 0.814545 1.141876 4 6 0 -0.566981 -0.387335 1.730434 5 6 0 -0.114227 -1.606855 1.178175 6 6 0 0.687594 -1.554683 0.047005 7 6 0 2.733966 -0.502432 -0.818178 8 6 0 1.666744 2.090426 0.178774 9 1 0 -0.621447 1.752085 1.512781 10 1 0 -1.299143 -0.406972 2.540275 11 1 0 -0.505391 -2.549825 1.546992 12 1 0 0.896464 -2.450756 -0.540431 13 1 0 3.417654 0.318463 -0.984209 14 1 0 2.584338 2.203880 -0.378085 15 1 0 3.094690 -1.440382 -1.216062 16 1 0 1.302698 3.022497 0.583256 17 16 0 -1.400831 0.372147 -0.788862 18 8 0 -2.758704 0.489946 -0.358566 19 8 0 -0.659691 -0.836948 -1.175687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5551914 0.9412820 0.8582518 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 347.6134105521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.010163 -0.001009 -0.003663 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.642616807755E-02 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 1.0002 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 0.000574230 -0.000039278 0.000008613 2 6 0.000145423 -0.000065367 -0.000008698 3 6 -0.000585397 -0.000557239 -0.000698092 4 6 -0.000009368 0.001153601 0.000070884 5 6 -0.000802843 -0.000358661 0.000991393 6 6 -0.000627141 -0.000599353 -0.001570409 7 6 -0.000000768 -0.000033325 0.000096662 8 6 -0.000003991 0.000050213 0.000032792 9 1 0.000078268 -0.000051596 0.000132430 10 1 0.000116478 -0.000016184 0.000065386 11 1 0.000128321 -0.000002554 0.000123267 12 1 0.000178659 0.000178372 0.000060892 13 1 -0.000011400 0.000003364 -0.000015727 14 1 0.000001965 0.000003484 -0.000009349 15 1 -0.000001661 -0.000003707 0.000013398 16 1 -0.000002227 -0.000001264 0.000004494 17 16 -0.000001659 -0.000844838 0.000332204 18 8 0.000037503 0.000010310 0.000206227 19 8 0.000785607 0.001174022 0.000163631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570409 RMS 0.000436430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001725194 RMS 0.000314913 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 --- -0.05817 0.00195 0.00792 0.01069 0.01343 Eigenvalues --- 0.01708 0.01826 0.01937 0.01989 0.02112 Eigenvalues --- 0.02423 0.02855 0.04019 0.04406 0.04500 Eigenvalues --- 0.04608 0.06770 0.07866 0.08528 0.08572 Eigenvalues --- 0.08713 0.10181 0.10495 0.10691 0.10804 Eigenvalues --- 0.10941 0.13782 0.13932 0.14871 0.15534 Eigenvalues --- 0.17901 0.18942 0.25999 0.26328 0.26851 Eigenvalues --- 0.26932 0.27259 0.27933 0.27945 0.28091 Eigenvalues --- 0.31142 0.36980 0.37816 0.39109 0.45891 Eigenvalues --- 0.49639 0.57237 0.60447 0.72585 0.75573 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 R19 1 -0.76282 -0.20597 0.19967 0.18375 0.17591 D24 D5 D17 D34 D8 1 -0.17367 -0.17351 0.16786 0.15404 -0.14450 RFO step: Lambda0=5.071174049D-05 Lambda=-2.30437827D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544740 RMS(Int)= 0.00001812 Iteration 2 RMS(Cart)= 0.00002750 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81201 -0.00013 0.00000 -0.00011 -0.00011 2.81190 R2 2.81252 -0.00025 0.00000 0.00046 0.00046 2.81298 R3 2.53199 0.00006 0.00000 -0.00003 -0.00003 2.53196 R4 2.79273 -0.00033 0.00000 -0.00004 -0.00004 2.79270 R5 2.53494 0.00005 0.00000 -0.00008 -0.00008 2.53486 R6 2.62088 -0.00068 0.00000 0.00194 0.00194 2.62282 R7 2.06300 -0.00006 0.00000 0.00002 0.00002 2.06303 R8 2.67061 0.00065 0.00000 -0.00207 -0.00207 2.66854 R9 2.06343 0.00003 0.00000 0.00008 0.00008 2.06351 R10 2.62201 -0.00099 0.00000 0.00185 0.00185 2.62386 R11 2.05123 0.00001 0.00000 -0.00007 -0.00007 2.05115 R12 2.06288 -0.00014 0.00000 -0.00013 -0.00013 2.06275 R13 3.69600 0.00113 0.00000 -0.02280 -0.02280 3.67319 R14 2.04306 0.00001 0.00000 0.00006 0.00006 2.04312 R15 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R16 2.03963 -0.00001 0.00000 -0.00004 -0.00004 2.03959 R17 2.03958 0.00000 0.00000 -0.00003 -0.00003 2.03955 R18 2.70095 -0.00003 0.00000 0.00071 0.00071 2.70166 R19 2.77785 -0.00081 0.00000 0.00263 0.00263 2.78048 A1 2.01294 0.00024 0.00000 -0.00068 -0.00069 2.01224 A2 2.16436 -0.00007 0.00000 0.00061 0.00061 2.16497 A3 2.10570 -0.00016 0.00000 0.00012 0.00013 2.10582 A4 2.01180 -0.00016 0.00000 -0.00100 -0.00101 2.01079 A5 2.15209 0.00009 0.00000 0.00039 0.00040 2.15249 A6 2.11927 0.00007 0.00000 0.00061 0.00062 2.11989 A7 2.09956 0.00009 0.00000 -0.00119 -0.00121 2.09836 A8 2.03325 0.00000 0.00000 -0.00017 -0.00017 2.03308 A9 2.09365 -0.00001 0.00000 -0.00090 -0.00090 2.09275 A10 2.09192 0.00000 0.00000 -0.00088 -0.00089 2.09103 A11 2.10178 0.00001 0.00000 -0.00034 -0.00034 2.10144 A12 2.08188 -0.00001 0.00000 0.00090 0.00090 2.08279 A13 2.06153 -0.00001 0.00000 -0.00102 -0.00103 2.06050 A14 2.09604 0.00006 0.00000 0.00121 0.00121 2.09725 A15 2.11521 -0.00005 0.00000 -0.00065 -0.00065 2.11457 A16 2.08850 -0.00004 0.00000 -0.00093 -0.00094 2.08757 A17 2.04530 -0.00007 0.00000 0.00042 0.00042 2.04572 A18 1.58761 0.00014 0.00000 -0.00102 -0.00102 1.58659 A19 2.11579 0.00013 0.00000 -0.00025 -0.00025 2.11554 A20 1.69650 0.00022 0.00000 0.00402 0.00402 1.70052 A21 1.66757 -0.00044 0.00000 -0.00037 -0.00037 1.66721 A22 2.15592 -0.00001 0.00000 -0.00015 -0.00015 2.15577 A23 2.15439 0.00001 0.00000 0.00014 0.00014 2.15453 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A25 2.15848 0.00001 0.00000 0.00002 0.00002 2.15851 A26 2.15394 0.00000 0.00000 -0.00001 -0.00001 2.15393 A27 1.97070 -0.00001 0.00000 -0.00002 -0.00002 1.97068 A28 2.24722 -0.00005 0.00000 -0.00224 -0.00224 2.24498 A29 2.07675 0.00173 0.00000 0.00418 0.00418 2.08093 D1 0.07815 0.00002 0.00000 -0.00425 -0.00425 0.07390 D2 -3.07012 -0.00001 0.00000 -0.00286 -0.00286 -3.07297 D3 -3.04246 0.00008 0.00000 -0.00665 -0.00665 -3.04911 D4 0.09245 0.00005 0.00000 -0.00525 -0.00525 0.08720 D5 -0.53175 0.00010 0.00000 -0.00375 -0.00375 -0.53550 D6 2.88188 0.00000 0.00000 -0.00070 -0.00070 2.88118 D7 1.19354 0.00043 0.00000 0.00020 0.00020 1.19374 D8 2.58963 0.00004 0.00000 -0.00143 -0.00143 2.58820 D9 -0.27993 -0.00006 0.00000 0.00161 0.00161 -0.27832 D10 -1.96827 0.00037 0.00000 0.00252 0.00252 -1.96575 D11 0.01008 -0.00001 0.00000 0.00102 0.00102 0.01110 D12 -3.13441 -0.00002 0.00000 0.00088 0.00088 -3.13353 D13 -3.10947 0.00005 0.00000 -0.00148 -0.00148 -3.11096 D14 0.02922 0.00004 0.00000 -0.00163 -0.00163 0.02759 D15 0.40228 -0.00017 0.00000 0.01001 0.01001 0.41229 D16 -3.09478 0.00006 0.00000 0.00303 0.00302 -3.09175 D17 -2.73277 -0.00014 0.00000 0.00865 0.00865 -2.72412 D18 0.05335 0.00009 0.00000 0.00166 0.00166 0.05502 D19 0.00049 0.00001 0.00000 -0.00085 -0.00085 -0.00036 D20 -3.12819 0.00001 0.00000 -0.00053 -0.00053 -3.12872 D21 3.13500 -0.00002 0.00000 0.00063 0.00063 3.13563 D22 0.00633 -0.00002 0.00000 0.00094 0.00094 0.00727 D23 -0.46148 0.00018 0.00000 -0.00777 -0.00776 -0.46924 D24 2.81324 0.00016 0.00000 -0.00508 -0.00508 2.80816 D25 3.04785 -0.00005 0.00000 -0.00068 -0.00068 3.04717 D26 0.03938 -0.00008 0.00000 0.00200 0.00200 0.04138 D27 -0.00324 -0.00009 0.00000 -0.00076 -0.00076 -0.00401 D28 -2.99224 -0.00011 0.00000 0.00266 0.00267 -2.98957 D29 3.00674 -0.00007 0.00000 -0.00351 -0.00351 3.00324 D30 0.01775 -0.00009 0.00000 -0.00008 -0.00008 0.01767 D31 0.50578 -0.00013 0.00000 0.00649 0.00648 0.51227 D32 -2.91908 -0.00006 0.00000 0.00342 0.00342 -2.91567 D33 -1.15661 -0.00041 0.00000 0.00550 0.00550 -1.15112 D34 -2.79017 -0.00010 0.00000 0.00319 0.00319 -2.78698 D35 0.06815 -0.00003 0.00000 0.00012 0.00012 0.06827 D36 1.83062 -0.00038 0.00000 0.00220 0.00220 1.83282 D37 -1.19013 -0.00031 0.00000 -0.00862 -0.00862 -1.19874 D38 0.90545 -0.00031 0.00000 -0.00935 -0.00935 0.89610 D39 3.04343 -0.00023 0.00000 -0.00890 -0.00890 3.03453 D40 -1.85779 -0.00044 0.00000 0.00239 0.00239 -1.85540 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.025842 0.001800 NO RMS Displacement 0.005448 0.001200 NO Predicted change in Energy= 1.385051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556862 -0.351034 0.212392 2 6 0 -1.041034 0.916292 -0.372362 3 6 0 0.200826 0.785234 -1.162672 4 6 0 0.541234 -0.433847 -1.732179 5 6 0 0.084581 -1.634520 -1.145698 6 6 0 -0.695911 -1.546513 -0.000714 7 6 0 -2.718792 -0.454688 0.871467 8 6 0 -1.646794 2.102292 -0.211774 9 1 0 0.624208 1.709267 -1.561084 10 1 0 1.260519 -0.478939 -2.552532 11 1 0 0.459152 -2.590454 -1.497880 12 1 0 -0.902284 -2.425897 0.612145 13 1 0 -3.392216 0.376418 1.028608 14 1 0 -2.556612 2.237988 0.352772 15 1 0 -3.080884 -1.379096 1.298726 16 1 0 -1.280136 3.020370 -0.644841 17 16 0 1.422134 0.374074 0.748576 18 8 0 2.777403 0.455902 0.300836 19 8 0 0.666243 -0.813582 1.176395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487995 0.000000 3 C 2.504271 1.477831 0.000000 4 C 2.861857 2.485066 1.387939 0.000000 5 C 2.487183 2.893389 2.422604 1.412129 0.000000 6 C 1.488564 2.514486 2.755236 2.401359 1.388489 7 C 1.339853 2.498313 3.768196 4.172191 3.649638 8 C 2.491348 1.341391 2.460193 3.678464 4.222989 9 H 3.485272 2.194288 1.091706 2.151534 3.412427 10 H 3.949531 3.463663 2.157033 1.091962 2.167343 11 H 3.464729 3.976759 3.402112 2.170850 1.085424 12 H 2.212088 3.486938 3.831213 3.398216 2.165686 13 H 2.136333 2.789666 4.228332 4.873449 4.567231 14 H 2.778892 2.137680 3.465621 4.591554 4.921141 15 H 2.135340 3.496044 4.638149 4.816599 4.007570 16 H 3.489669 2.135078 2.730793 4.053555 4.876608 17 S 3.112505 2.760017 2.305106 2.753700 3.067861 18 O 4.409628 3.904563 2.981453 3.150437 3.703189 19 O 2.466870 2.881997 2.871248 2.935921 2.530689 6 7 8 9 10 6 C 0.000000 7 C 2.458624 0.000000 8 C 3.776573 2.976700 0.000000 9 H 3.844161 4.666439 2.670684 0.000000 10 H 3.388082 5.249692 4.538102 2.485178 0.000000 11 H 2.159974 4.502736 5.301975 4.303352 2.492584 12 H 1.091561 2.693068 4.662364 4.914539 4.299249 13 H 3.468030 1.081171 2.750216 4.961316 5.933308 14 H 4.231974 2.746971 1.079303 3.749667 5.512982 15 H 2.721152 1.080829 4.056882 5.607513 5.872839 16 H 4.648939 4.055237 1.079283 2.486969 4.726455 17 S 2.955707 4.224833 3.650661 2.784593 3.413365 18 O 4.020510 5.600264 4.748356 3.110292 3.364011 19 O 1.943769 3.417638 3.972339 3.722946 3.790784 11 12 13 14 15 11 H 0.000000 12 H 2.516504 0.000000 13 H 5.478915 3.771760 0.000000 14 H 5.986117 4.955391 2.149519 0.000000 15 H 4.671214 2.512664 1.803254 3.775313 0.000000 16 H 5.935835 5.602197 3.775155 1.799095 5.135703 17 S 3.842177 3.641617 4.822488 4.411491 4.863480 18 O 4.229651 4.684205 6.212903 5.624077 6.219527 19 O 3.217438 2.319099 4.231907 4.514114 3.791534 16 17 18 19 16 H 0.000000 17 S 4.030726 0.000000 18 O 4.892282 1.429658 0.000000 19 O 4.669526 1.471369 2.614419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560336 -0.376615 -0.179989 2 6 0 1.052168 0.913816 0.359162 3 6 0 -0.204552 0.822137 1.131322 4 6 0 -0.571259 -0.375347 1.729599 5 6 0 -0.121307 -1.598424 1.185785 6 6 0 0.679557 -1.553917 0.052411 7 6 0 2.731703 -0.514675 -0.815634 8 6 0 1.676799 2.086544 0.175112 9 1 0 -0.621866 1.762835 1.495682 10 1 0 -1.304855 -0.387161 2.538350 11 1 0 -0.514879 -2.538726 1.558719 12 1 0 0.884150 -2.453314 -0.531309 13 1 0 3.419046 0.302543 -0.984889 14 1 0 2.597806 2.193788 -0.377282 15 1 0 3.088222 -1.455769 -1.209875 16 1 0 1.315529 3.021540 0.575260 17 16 0 -1.398926 0.372098 -0.788170 18 8 0 -2.760315 0.484793 -0.366457 19 8 0 -0.652310 -0.837346 -1.168611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5595129 0.9418917 0.8586973 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 347.7563326295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002363 0.000621 0.001188 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644084204606E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0002 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 0.000036927 -0.000003302 -0.000043975 2 6 -0.000014534 -0.000005238 0.000023205 3 6 0.000016574 0.000048116 0.000008466 4 6 0.000002591 -0.000082744 -0.000042290 5 6 0.000007541 0.000023186 -0.000022948 6 6 -0.000066041 -0.000005067 0.000010804 7 6 0.000004241 0.000003439 0.000017669 8 6 0.000003732 0.000002643 0.000005197 9 1 -0.000002279 0.000006451 -0.000004313 10 1 0.000008059 -0.000005409 0.000002804 11 1 0.000016028 -0.000002188 0.000009870 12 1 0.000009257 0.000019913 0.000004632 13 1 -0.000000346 0.000000194 0.000001658 14 1 -0.000000438 0.000000880 0.000000521 15 1 -0.000000706 -0.000000108 0.000000060 16 1 0.000000085 0.000000667 0.000000156 17 16 0.000002295 0.000072155 0.000064500 18 8 -0.000021199 0.000003191 -0.000037154 19 8 -0.000001787 -0.000076779 0.000001138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082744 RMS 0.000026341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086391 RMS 0.000022987 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 --- -0.05766 0.00164 0.00834 0.01069 0.01366 Eigenvalues --- 0.01703 0.01823 0.01935 0.01987 0.02120 Eigenvalues --- 0.02447 0.02855 0.04012 0.04413 0.04526 Eigenvalues --- 0.04720 0.06784 0.07899 0.08528 0.08574 Eigenvalues --- 0.08723 0.10189 0.10494 0.10691 0.10805 Eigenvalues --- 0.10938 0.13783 0.13952 0.14871 0.15537 Eigenvalues --- 0.17904 0.18983 0.25999 0.26336 0.26851 Eigenvalues --- 0.26932 0.27261 0.27934 0.27946 0.28092 Eigenvalues --- 0.31720 0.36984 0.37819 0.39109 0.45892 Eigenvalues --- 0.49635 0.57233 0.60503 0.72568 0.75573 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 R19 1 -0.76767 -0.20468 0.20054 0.18592 0.17460 D5 D17 D24 D34 D8 1 -0.17365 0.16959 -0.16724 0.14793 -0.14247 RFO step: Lambda0=8.036679933D-10 Lambda=-5.74134542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148548 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81190 0.00001 0.00000 -0.00003 -0.00003 2.81187 R2 2.81298 -0.00003 0.00000 -0.00006 -0.00006 2.81292 R3 2.53196 0.00001 0.00000 0.00003 0.00003 2.53199 R4 2.79270 0.00003 0.00000 -0.00001 -0.00001 2.79269 R5 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R6 2.62282 0.00006 0.00000 0.00008 0.00008 2.62290 R7 2.06303 0.00001 0.00000 0.00000 0.00000 2.06303 R8 2.66854 -0.00003 0.00000 -0.00003 -0.00003 2.66851 R9 2.06351 0.00000 0.00000 0.00000 0.00000 2.06351 R10 2.62386 0.00003 0.00000 0.00002 0.00002 2.62388 R11 2.05115 0.00000 0.00000 0.00003 0.00003 2.05119 R12 2.06275 -0.00002 0.00000 -0.00005 -0.00005 2.06270 R13 3.67319 0.00000 0.00000 -0.00016 -0.00016 3.67303 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03959 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R18 2.70166 -0.00001 0.00000 0.00002 0.00002 2.70168 R19 2.78048 0.00004 0.00000 0.00010 0.00010 2.78059 A1 2.01224 0.00000 0.00000 0.00011 0.00011 2.01235 A2 2.16497 0.00000 0.00000 -0.00004 -0.00004 2.16492 A3 2.10582 0.00000 0.00000 -0.00005 -0.00005 2.10577 A4 2.01079 0.00001 0.00000 -0.00005 -0.00005 2.01074 A5 2.15249 0.00000 0.00000 0.00005 0.00005 2.15254 A6 2.11989 -0.00001 0.00000 0.00000 0.00000 2.11989 A7 2.09836 -0.00001 0.00000 -0.00009 -0.00009 2.09826 A8 2.03308 0.00000 0.00000 0.00005 0.00005 2.03313 A9 2.09275 0.00001 0.00000 0.00002 0.00002 2.09277 A10 2.09103 -0.00002 0.00000 -0.00006 -0.00006 2.09097 A11 2.10144 0.00001 0.00000 0.00002 0.00002 2.10146 A12 2.08279 0.00001 0.00000 0.00000 0.00000 2.08279 A13 2.06050 0.00003 0.00000 0.00003 0.00003 2.06053 A14 2.09725 -0.00002 0.00000 -0.00003 -0.00003 2.09722 A15 2.11457 -0.00001 0.00000 -0.00009 -0.00009 2.11447 A16 2.08757 0.00000 0.00000 0.00010 0.00010 2.08766 A17 2.04572 0.00003 0.00000 0.00003 0.00003 2.04575 A18 1.58659 -0.00005 0.00000 0.00011 0.00011 1.58670 A19 2.11554 -0.00002 0.00000 0.00003 0.00003 2.11557 A20 1.70052 0.00004 0.00000 -0.00009 -0.00009 1.70043 A21 1.66721 -0.00001 0.00000 -0.00057 -0.00057 1.66664 A22 2.15577 0.00000 0.00000 0.00001 0.00001 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15851 0.00000 0.00000 0.00003 0.00003 2.15854 A26 2.15393 0.00000 0.00000 -0.00003 -0.00003 2.15390 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24498 0.00003 0.00000 -0.00002 -0.00002 2.24496 A29 2.08093 -0.00004 0.00000 -0.00005 -0.00005 2.08088 D1 0.07390 0.00001 0.00000 -0.00158 -0.00158 0.07233 D2 -3.07297 0.00001 0.00000 -0.00166 -0.00166 -3.07464 D3 -3.04911 0.00000 0.00000 -0.00227 -0.00227 -3.05138 D4 0.08720 0.00000 0.00000 -0.00236 -0.00236 0.08485 D5 -0.53550 0.00000 0.00000 0.00109 0.00109 -0.53441 D6 2.88118 -0.00001 0.00000 0.00047 0.00047 2.88165 D7 1.19374 0.00002 0.00000 0.00106 0.00106 1.19480 D8 2.58820 0.00001 0.00000 0.00175 0.00175 2.58995 D9 -0.27832 0.00000 0.00000 0.00114 0.00114 -0.27717 D10 -1.96575 0.00003 0.00000 0.00172 0.00172 -1.96403 D11 0.01110 0.00000 0.00000 0.00027 0.00027 0.01137 D12 -3.13353 0.00000 0.00000 0.00019 0.00019 -3.13334 D13 -3.11096 0.00000 0.00000 -0.00046 -0.00046 -3.11142 D14 0.02759 0.00000 0.00000 -0.00054 -0.00054 0.02705 D15 0.41229 -0.00001 0.00000 0.00124 0.00124 0.41353 D16 -3.09175 0.00000 0.00000 0.00117 0.00117 -3.09058 D17 -2.72412 -0.00001 0.00000 0.00132 0.00132 -2.72280 D18 0.05502 0.00000 0.00000 0.00125 0.00125 0.05627 D19 -0.00036 0.00000 0.00000 -0.00006 -0.00006 -0.00042 D20 -3.12872 0.00000 0.00000 -0.00002 -0.00002 -3.12873 D21 3.13563 0.00000 0.00000 -0.00016 -0.00016 3.13547 D22 0.00727 0.00000 0.00000 -0.00011 -0.00011 0.00716 D23 -0.46924 0.00000 0.00000 -0.00022 -0.00022 -0.46946 D24 2.80816 0.00002 0.00000 0.00016 0.00016 2.80832 D25 3.04717 0.00000 0.00000 -0.00015 -0.00015 3.04701 D26 0.04138 0.00001 0.00000 0.00022 0.00022 0.04161 D27 -0.00401 0.00002 0.00000 -0.00037 -0.00037 -0.00438 D28 -2.98957 0.00002 0.00000 0.00026 0.00026 -2.98931 D29 3.00324 0.00000 0.00000 -0.00074 -0.00074 3.00249 D30 0.01767 0.00001 0.00000 -0.00012 -0.00011 0.01756 D31 0.51227 -0.00001 0.00000 -0.00007 -0.00007 0.51220 D32 -2.91567 0.00001 0.00000 0.00057 0.00057 -2.91510 D33 -1.15112 0.00002 0.00000 -0.00016 -0.00016 -1.15128 D34 -2.78698 -0.00002 0.00000 -0.00070 -0.00070 -2.78768 D35 0.06827 0.00000 0.00000 -0.00006 -0.00006 0.06821 D36 1.83282 0.00001 0.00000 -0.00079 -0.00079 1.83203 D37 -1.19874 0.00008 0.00000 0.00247 0.00247 -1.19627 D38 0.89610 0.00008 0.00000 0.00258 0.00258 0.89867 D39 3.03453 0.00006 0.00000 0.00247 0.00247 3.03700 D40 -1.85540 0.00009 0.00000 -0.00020 -0.00020 -1.85560 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004783 0.001800 NO RMS Displacement 0.001486 0.001200 NO Predicted change in Energy=-2.866658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556681 -0.351030 0.212243 2 6 0 -1.040945 0.916215 -0.372718 3 6 0 0.201356 0.785169 -1.162330 4 6 0 0.541545 -0.433772 -1.732365 5 6 0 0.084153 -1.634525 -1.146664 6 6 0 -0.696411 -1.546811 -0.001695 7 6 0 -2.717760 -0.454214 0.872927 8 6 0 -1.647154 2.102108 -0.213004 9 1 0 0.625357 1.709255 -1.559962 10 1 0 1.261418 -0.478756 -2.552211 11 1 0 0.458671 -2.590435 -1.499020 12 1 0 -0.902911 -2.426331 0.610880 13 1 0 -3.390561 0.377198 1.031139 14 1 0 -2.557374 2.237801 0.350887 15 1 0 -3.079744 -1.378527 1.300488 16 1 0 -1.280480 3.020097 -0.646255 17 16 0 1.420641 0.373705 0.750284 18 8 0 2.775484 0.457826 0.301645 19 8 0 0.666171 -0.815706 1.175912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487977 0.000000 3 C 2.504215 1.477826 0.000000 4 C 2.861975 2.485032 1.387980 0.000000 5 C 2.487232 2.893288 2.422581 1.412112 0.000000 6 C 1.488532 2.514530 2.755211 2.401376 1.388498 7 C 1.339871 2.498282 3.768232 4.172653 3.650013 8 C 2.491367 1.341395 2.460190 3.678254 4.222745 9 H 3.485223 2.194317 1.091707 2.151584 3.412416 10 H 3.949709 3.463670 2.157083 1.091965 2.167330 11 H 3.464823 3.976682 3.402098 2.170832 1.085441 12 H 2.212058 3.486995 3.831111 3.398168 2.165690 13 H 2.136357 2.789632 4.228428 4.874021 4.567657 14 H 2.778966 2.137697 3.465625 4.591355 4.920897 15 H 2.135356 3.496021 4.638175 4.817105 4.008033 16 H 3.489671 2.135068 2.730764 4.053224 4.876283 17 S 3.111138 2.759504 2.305223 2.754701 3.068811 18 O 4.407935 3.902566 2.979347 3.150020 3.703889 19 O 2.466911 2.883063 2.871624 2.935895 2.530527 6 7 8 9 10 6 C 0.000000 7 C 2.458574 0.000000 8 C 3.776662 2.976613 0.000000 9 H 3.844117 4.666474 2.670756 0.000000 10 H 3.388062 5.250336 4.537900 2.485261 0.000000 11 H 2.159941 4.503253 5.301726 4.303351 2.492549 12 H 1.091534 2.692878 4.662558 4.914391 4.299129 13 H 3.467996 1.081174 2.750032 4.961429 5.934135 14 H 4.232113 2.746851 1.079299 3.749732 5.512788 15 H 2.721080 1.080831 4.056821 5.607526 5.873548 16 H 4.649004 4.055184 1.079286 2.487043 4.726086 17 S 2.955633 4.222186 3.650571 2.784495 3.414457 18 O 4.020526 5.597669 4.746394 3.107202 3.363640 19 O 1.943682 3.416645 3.974192 3.723184 3.790350 11 12 13 14 15 11 H 0.000000 12 H 2.516449 0.000000 13 H 5.479519 3.771577 0.000000 14 H 5.985862 4.955701 2.149136 0.000000 15 H 4.671868 2.512380 1.803254 3.775240 0.000000 16 H 5.935480 5.602368 3.775050 1.799094 5.135665 17 S 3.843290 3.641227 4.819394 4.411234 4.860711 18 O 4.231064 4.684504 6.209570 5.622287 6.217200 19 O 3.216827 2.318489 4.230963 4.516172 3.790009 16 17 18 19 16 H 0.000000 17 S 4.031100 0.000000 18 O 4.890255 1.429668 0.000000 19 O 4.671523 1.471422 2.614465 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559768 -0.376516 -0.179807 2 6 0 1.051743 0.913891 0.359487 3 6 0 -0.205310 0.822276 1.131105 4 6 0 -0.571721 -0.374997 1.730077 5 6 0 -0.121101 -1.598193 1.187128 6 6 0 0.679690 -1.554087 0.053675 7 6 0 2.730238 -0.514195 -0.817221 8 6 0 1.676773 2.086518 0.176123 9 1 0 -0.623192 1.763047 1.494630 10 1 0 -1.305794 -0.386632 2.538401 11 1 0 -0.514568 -2.538431 1.560381 12 1 0 0.884339 -2.453672 -0.529688 13 1 0 3.416952 0.303293 -0.987734 14 1 0 2.598102 2.193723 -0.375736 15 1 0 3.086617 -1.455240 -1.211715 16 1 0 1.315525 3.021468 0.576405 17 16 0 -1.397878 0.371661 -0.789515 18 8 0 -2.758772 0.486699 -0.366804 19 8 0 -0.652779 -0.839488 -1.167708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5585321 0.9422697 0.8591173 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 347.7643727428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000051 0.000036 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644068220157E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0002 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 0.000004182 0.000002416 0.000000613 2 6 -0.000017225 0.000001946 -0.000001177 3 6 -0.000021034 0.000034531 0.000015830 4 6 0.000011343 -0.000036822 0.000010524 5 6 0.000032276 0.000006628 -0.000005799 6 6 -0.000021882 -0.000000705 -0.000004740 7 6 0.000001121 0.000000634 -0.000001164 8 6 0.000003301 -0.000000289 0.000007389 9 1 -0.000003288 0.000001047 -0.000007901 10 1 -0.000002782 -0.000000421 -0.000002569 11 1 0.000001638 0.000000761 -0.000001301 12 1 -0.000011240 -0.000003431 -0.000003002 13 1 -0.000000037 0.000000380 0.000000286 14 1 0.000000849 0.000000434 0.000001107 15 1 -0.000000007 -0.000000202 0.000000300 16 1 -0.000000140 -0.000000187 -0.000000357 17 16 0.000008833 0.000013060 -0.000058933 18 8 0.000024096 0.000001474 0.000018007 19 8 -0.000010003 -0.000021254 0.000032887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058933 RMS 0.000014510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051655 RMS 0.000013473 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 --- -0.05603 -0.00064 0.00840 0.01062 0.01342 Eigenvalues --- 0.01697 0.01805 0.01931 0.01986 0.02122 Eigenvalues --- 0.02532 0.02880 0.03983 0.04416 0.04530 Eigenvalues --- 0.05073 0.06802 0.07928 0.08528 0.08581 Eigenvalues --- 0.08797 0.10195 0.10495 0.10692 0.10806 Eigenvalues --- 0.10938 0.13787 0.14059 0.14870 0.15541 Eigenvalues --- 0.17907 0.19218 0.26000 0.26342 0.26851 Eigenvalues --- 0.26932 0.27262 0.27937 0.27947 0.28092 Eigenvalues --- 0.32190 0.36985 0.37829 0.39112 0.45894 Eigenvalues --- 0.49632 0.57233 0.60529 0.72546 0.75572 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 D17 1 -0.77163 0.20410 -0.20294 0.18660 0.17425 R19 D5 D24 D34 D8 1 0.17301 -0.16931 -0.16470 0.14436 -0.13666 RFO step: Lambda0=9.019104907D-13 Lambda=-6.42754486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14644558 RMS(Int)= 0.01144364 Iteration 2 RMS(Cart)= 0.02200378 RMS(Int)= 0.00121558 Iteration 3 RMS(Cart)= 0.00025844 RMS(Int)= 0.00120764 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00120764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81187 -0.00001 0.00000 -0.00259 -0.00385 2.80802 R2 2.81292 0.00001 0.00000 -0.00142 -0.00202 2.81089 R3 2.53199 0.00000 0.00000 0.00216 0.00216 2.53415 R4 2.79269 0.00000 0.00000 0.00014 -0.00035 2.79234 R5 2.53487 0.00000 0.00000 -0.00051 -0.00051 2.53436 R6 2.62290 0.00004 0.00000 0.00763 0.00834 2.63124 R7 2.06303 0.00000 0.00000 0.00105 0.00105 2.06408 R8 2.66851 -0.00001 0.00000 -0.00517 -0.00389 2.66461 R9 2.06351 0.00000 0.00000 -0.00010 -0.00010 2.06342 R10 2.62388 0.00001 0.00000 0.00267 0.00318 2.62706 R11 2.05119 0.00000 0.00000 0.00061 0.00061 2.05180 R12 2.06270 0.00000 0.00000 0.00150 0.00150 2.06420 R13 3.67303 0.00001 0.00000 0.01499 0.01499 3.68801 R14 2.04312 0.00000 0.00000 0.00017 0.00017 2.04330 R15 2.04248 0.00000 0.00000 0.00034 0.00034 2.04282 R16 2.03958 0.00000 0.00000 0.00023 0.00023 2.03981 R17 2.03955 0.00000 0.00000 0.00039 0.00039 2.03995 R18 2.70168 0.00002 0.00000 0.00435 0.00435 2.70603 R19 2.78059 0.00004 0.00000 0.00988 0.00988 2.79046 A1 2.01235 0.00002 0.00000 0.00687 0.00077 2.01312 A2 2.16492 -0.00001 0.00000 -0.00351 -0.00124 2.16368 A3 2.10577 -0.00001 0.00000 -0.00242 -0.00016 2.10561 A4 2.01074 -0.00001 0.00000 -0.00058 -0.00605 2.00469 A5 2.15254 0.00000 0.00000 0.00490 0.00756 2.16010 A6 2.11989 0.00001 0.00000 -0.00441 -0.00175 2.11814 A7 2.09826 0.00000 0.00000 -0.01400 -0.01721 2.08105 A8 2.03313 0.00000 0.00000 0.00078 0.00195 2.03508 A9 2.09277 0.00000 0.00000 -0.00189 -0.00091 2.09186 A10 2.09097 0.00001 0.00000 -0.00279 -0.00388 2.08710 A11 2.10146 0.00000 0.00000 -0.00055 -0.00003 2.10143 A12 2.08279 0.00000 0.00000 0.00349 0.00410 2.08689 A13 2.06053 -0.00002 0.00000 0.00008 -0.00114 2.05939 A14 2.09722 0.00001 0.00000 0.00119 0.00183 2.09905 A15 2.11447 0.00001 0.00000 -0.00212 -0.00152 2.11296 A16 2.08766 0.00001 0.00000 0.02405 0.02136 2.10902 A17 2.04575 -0.00002 0.00000 -0.01301 -0.01175 2.03400 A18 1.58670 0.00003 0.00000 -0.02365 -0.02335 1.56335 A19 2.11557 0.00001 0.00000 -0.00510 -0.00392 2.11165 A20 1.70043 -0.00003 0.00000 -0.02075 -0.02040 1.68003 A21 1.66664 0.00001 0.00000 0.02306 0.02284 1.68948 A22 2.15578 0.00000 0.00000 0.00063 0.00063 2.15641 A23 2.15453 0.00000 0.00000 -0.00035 -0.00035 2.15418 A24 1.97287 0.00000 0.00000 -0.00029 -0.00029 1.97259 A25 2.15854 0.00000 0.00000 0.00109 0.00109 2.15963 A26 2.15390 0.00000 0.00000 -0.00079 -0.00079 2.15311 A27 1.97068 0.00000 0.00000 -0.00031 -0.00031 1.97037 A28 2.24496 -0.00001 0.00000 -0.01156 -0.01156 2.23340 A29 2.08088 -0.00001 0.00000 -0.01905 -0.01905 2.06184 D1 0.07233 -0.00001 0.00000 -0.21335 -0.21305 -0.14073 D2 -3.07464 0.00000 0.00000 -0.23160 -0.23149 2.97706 D3 -3.05138 -0.00001 0.00000 -0.27316 -0.27294 2.95886 D4 0.08485 0.00000 0.00000 -0.29141 -0.29138 -0.20654 D5 -0.53441 0.00001 0.00000 0.15880 0.15906 -0.37535 D6 2.88165 0.00000 0.00000 0.13644 0.13641 3.01806 D7 1.19480 -0.00002 0.00000 0.12373 0.12348 1.31828 D8 2.58995 0.00001 0.00000 0.21639 0.21678 2.80673 D9 -0.27717 0.00000 0.00000 0.19404 0.19413 -0.08305 D10 -1.96403 -0.00002 0.00000 0.18132 0.18120 -1.78283 D11 0.01137 0.00000 0.00000 0.01607 0.01606 0.02743 D12 -3.13334 0.00000 0.00000 0.01549 0.01548 -3.11787 D13 -3.11142 0.00000 0.00000 -0.04688 -0.04687 3.12490 D14 0.02705 0.00000 0.00000 -0.04746 -0.04745 -0.02040 D15 0.41353 -0.00001 0.00000 0.15999 0.15970 0.57323 D16 -3.09058 0.00000 0.00000 0.11514 0.11520 -2.97538 D17 -2.72280 -0.00001 0.00000 0.17783 0.17762 -2.54518 D18 0.05627 -0.00001 0.00000 0.13299 0.13312 0.18939 D19 -0.00042 0.00000 0.00000 -0.00336 -0.00323 -0.00365 D20 -3.12873 0.00000 0.00000 -0.00240 -0.00227 -3.13100 D21 3.13547 0.00000 0.00000 -0.02270 -0.02283 3.11264 D22 0.00716 0.00000 0.00000 -0.02174 -0.02187 -0.01471 D23 -0.46946 0.00001 0.00000 -0.03209 -0.03121 -0.50067 D24 2.80832 0.00000 0.00000 -0.03369 -0.03316 2.77516 D25 3.04701 0.00001 0.00000 0.01385 0.01431 3.06133 D26 0.04161 0.00000 0.00000 0.01225 0.01237 0.05397 D27 -0.00438 -0.00001 0.00000 -0.03092 -0.03081 -0.03519 D28 -2.98931 -0.00001 0.00000 -0.02465 -0.02487 -3.01419 D29 3.00249 0.00000 0.00000 -0.02965 -0.02919 2.97330 D30 0.01756 0.00000 0.00000 -0.02338 -0.02326 -0.00570 D31 0.51220 -0.00001 0.00000 -0.03065 -0.03143 0.48076 D32 -2.91510 -0.00001 0.00000 -0.00839 -0.00877 -2.92387 D33 -1.15128 -0.00002 0.00000 0.00457 0.00447 -1.14681 D34 -2.78768 0.00000 0.00000 -0.03668 -0.03710 -2.82478 D35 0.06821 0.00000 0.00000 -0.01442 -0.01444 0.05377 D36 1.83203 -0.00001 0.00000 -0.00145 -0.00120 1.83083 D37 -1.19627 -0.00004 0.00000 0.02964 0.03059 -1.16569 D38 0.89867 -0.00003 0.00000 0.04827 0.04731 0.94599 D39 3.03700 -0.00002 0.00000 0.04393 0.04394 3.08094 D40 -1.85560 -0.00005 0.00000 -0.12807 -0.12807 -1.98367 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.545707 0.001800 NO RMS Displacement 0.162502 0.001200 NO Predicted change in Energy=-1.829354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549815 -0.338461 0.216893 2 6 0 -1.065250 0.920109 -0.406974 3 6 0 0.240282 0.812040 -1.090594 4 6 0 0.585236 -0.385041 -1.712495 5 6 0 0.063929 -1.599838 -1.221826 6 6 0 -0.750285 -1.553116 -0.096005 7 6 0 -2.599728 -0.406744 1.048357 8 6 0 -1.751481 2.072260 -0.391007 9 1 0 0.699528 1.747219 -1.418576 10 1 0 1.349275 -0.402464 -2.492376 11 1 0 0.415507 -2.546776 -1.620056 12 1 0 -1.015331 -2.464530 0.444599 13 1 0 -3.203597 0.448086 1.319915 14 1 0 -2.718869 2.187467 0.073790 15 1 0 -2.931821 -1.324021 1.514084 16 1 0 -1.397472 2.980585 -0.854612 17 16 0 1.386502 0.276505 0.794914 18 8 0 2.776806 0.390423 0.471481 19 8 0 0.631358 -0.944437 1.140670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485938 0.000000 3 C 2.497523 1.477643 0.000000 4 C 2.878046 2.476268 1.392393 0.000000 5 C 2.503029 2.879090 2.421875 1.410052 0.000000 6 C 1.487461 2.512518 2.750344 2.400220 1.390180 7 C 1.341012 2.496628 3.758484 4.215065 3.697604 8 C 2.494351 1.341127 2.458596 3.639355 4.179746 9 H 3.476257 2.195880 1.092263 2.155455 3.412548 10 H 3.968495 3.453698 2.160990 1.091912 2.167975 11 H 3.480449 3.960240 3.404802 2.170357 1.085765 12 H 2.204018 3.490480 3.830052 3.396932 2.165518 13 H 2.137828 2.788813 4.219398 4.923908 4.618568 14 H 2.787019 2.138174 3.464702 4.552551 4.875065 15 H 2.136346 3.494377 4.627023 4.864379 4.066423 16 H 3.491045 2.134552 2.727730 3.999317 4.821910 17 S 3.055200 2.805324 2.270630 2.714180 3.055667 18 O 4.394967 3.976637 3.008620 3.189683 3.766714 19 O 2.445013 2.958076 2.866477 2.907852 2.516528 6 7 8 9 10 6 C 0.000000 7 C 2.458490 0.000000 8 C 3.772635 2.989440 0.000000 9 H 3.839708 4.648699 2.677497 0.000000 10 H 3.387439 5.303907 4.489398 2.489248 0.000000 11 H 2.160824 4.559803 5.248037 4.308092 2.496185 12 H 1.092327 2.666331 4.671469 4.914366 4.297592 13 H 3.468195 1.081266 2.770169 4.941808 5.998803 14 H 4.230380 2.773789 1.079420 3.755850 5.462851 15 H 2.721024 1.081011 4.069067 5.587459 5.935383 16 H 4.642066 4.067026 1.079493 2.497330 4.655310 17 S 2.950781 4.052295 3.805007 2.744898 3.356882 18 O 4.066910 5.465838 4.906918 3.119021 3.383927 19 O 1.951613 3.276821 4.138166 3.714754 3.742748 11 12 13 14 15 11 H 0.000000 12 H 2.513337 0.000000 13 H 5.541709 3.746734 0.000000 14 H 5.925072 4.967959 2.193909 0.000000 15 H 4.745794 2.473356 1.803310 3.801361 0.000000 16 H 5.867241 5.610995 3.795287 1.799181 5.147289 17 S 3.840029 3.661256 4.623210 4.585397 4.661201 18 O 4.310151 4.746766 6.040562 5.795685 6.051013 19 O 3.199326 2.346654 4.083887 4.708617 3.602744 16 17 18 19 16 H 0.000000 17 S 4.217048 0.000000 18 O 5.088424 1.431968 0.000000 19 O 4.848000 1.476648 2.613927 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517126 -0.453871 -0.157609 2 6 0 1.131673 0.921322 0.252611 3 6 0 -0.169056 1.020971 0.946587 4 6 0 -0.590045 -0.030504 1.756480 5 6 0 -0.163064 -1.343561 1.470447 6 6 0 0.637404 -1.540135 0.350979 7 6 0 2.548396 -0.732655 -0.968210 8 6 0 1.897883 2.002713 0.047343 9 1 0 -0.556196 2.027873 1.117790 10 1 0 -1.342974 0.134846 2.529804 11 1 0 -0.575825 -2.184908 2.018762 12 1 0 0.829725 -2.544276 -0.033589 13 1 0 3.207912 0.020461 -1.376855 14 1 0 2.864766 1.970250 -0.431438 15 1 0 2.808163 -1.735205 -1.278048 16 1 0 1.615593 2.997694 0.356584 17 16 0 -1.375391 0.269470 -0.824221 18 8 0 -2.749650 0.534934 -0.521778 19 8 0 -0.713702 -1.042924 -0.966627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5357319 0.9365839 0.8687196 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 347.6019110508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996818 0.075743 -0.005785 0.024137 Ang= 9.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.736596831365E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0002 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 -0.000340768 -0.000328955 0.001700436 2 6 -0.000013822 0.000983526 0.000932171 3 6 0.002585896 -0.001533179 -0.002892967 4 6 -0.000222455 0.001147188 -0.000326422 5 6 -0.001040737 0.000014610 0.000419829 6 6 0.001046449 -0.000974923 0.000242442 7 6 -0.000707470 0.000345662 -0.001520926 8 6 0.000223931 -0.000493953 0.000628373 9 1 -0.000195752 0.000075598 -0.000097692 10 1 -0.000239736 -0.000045417 -0.000035250 11 1 -0.000282374 0.000081037 -0.000077879 12 1 0.000869156 -0.000137075 -0.000097332 13 1 0.000099984 -0.000073635 -0.000119449 14 1 0.000035621 -0.000159944 -0.000052110 15 1 0.000087515 0.000003991 0.000011443 16 1 0.000014463 0.000001485 0.000003991 17 16 0.000609778 -0.000990448 0.004955455 18 8 -0.002111073 -0.000012724 -0.002027806 19 8 -0.000418605 0.002097157 -0.001646306 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955455 RMS 0.001136605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146126 RMS 0.001129035 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 --- -0.05602 0.00185 0.00858 0.01063 0.01347 Eigenvalues --- 0.01698 0.01808 0.01932 0.01985 0.02123 Eigenvalues --- 0.02531 0.02880 0.03983 0.04416 0.04531 Eigenvalues --- 0.05141 0.06805 0.07937 0.08528 0.08584 Eigenvalues --- 0.08839 0.10181 0.10471 0.10692 0.10804 Eigenvalues --- 0.10911 0.13799 0.14067 0.14819 0.15449 Eigenvalues --- 0.17897 0.19391 0.25986 0.26340 0.26851 Eigenvalues --- 0.26931 0.27245 0.27936 0.27948 0.28092 Eigenvalues --- 0.32190 0.36960 0.37847 0.39042 0.45871 Eigenvalues --- 0.49623 0.57192 0.60516 0.72542 0.75560 Eigenvalues --- 0.77074 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 R19 1 0.77185 -0.20232 0.19983 -0.18879 -0.17278 D17 D5 D24 D34 D8 1 -0.17228 0.17170 0.16190 -0.14690 0.14050 RFO step: Lambda0=6.113704188D-06 Lambda=-1.44502592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09378663 RMS(Int)= 0.00207562 Iteration 2 RMS(Cart)= 0.00348589 RMS(Int)= 0.00040648 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00040647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80802 0.00133 0.00000 0.00453 0.00409 2.81210 R2 2.81089 -0.00005 0.00000 0.00215 0.00196 2.81285 R3 2.53415 -0.00062 0.00000 -0.00181 -0.00181 2.53234 R4 2.79234 0.00212 0.00000 0.00173 0.00154 2.79388 R5 2.53436 -0.00069 0.00000 -0.00005 -0.00005 2.53431 R6 2.63124 -0.00200 0.00000 -0.00697 -0.00671 2.62453 R7 2.06408 0.00001 0.00000 -0.00100 -0.00100 2.06308 R8 2.66461 0.00010 0.00000 0.00193 0.00238 2.66699 R9 2.06342 -0.00014 0.00000 -0.00013 -0.00013 2.06329 R10 2.62706 0.00015 0.00000 -0.00248 -0.00231 2.62475 R11 2.05180 -0.00013 0.00000 -0.00035 -0.00035 2.05145 R12 2.06420 -0.00014 0.00000 -0.00115 -0.00115 2.06305 R13 3.68801 -0.00021 0.00000 -0.01272 -0.01272 3.67529 R14 2.04330 -0.00014 0.00000 -0.00032 -0.00032 2.04298 R15 2.04282 -0.00003 0.00000 -0.00024 -0.00024 2.04258 R16 2.03981 -0.00007 0.00000 -0.00019 -0.00019 2.03961 R17 2.03995 0.00000 0.00000 -0.00026 -0.00026 2.03969 R18 2.70603 -0.00159 0.00000 -0.00368 -0.00368 2.70235 R19 2.79046 -0.00228 0.00000 -0.00775 -0.00775 2.78272 A1 2.01312 -0.00118 0.00000 0.00186 -0.00019 2.01293 A2 2.16368 -0.00006 0.00000 -0.00128 -0.00054 2.16314 A3 2.10561 0.00125 0.00000 0.00075 0.00149 2.10710 A4 2.00469 0.00128 0.00000 0.00860 0.00675 2.01145 A5 2.16010 -0.00126 0.00000 -0.00824 -0.00733 2.15277 A6 2.11814 -0.00003 0.00000 -0.00025 0.00066 2.11881 A7 2.08105 -0.00070 0.00000 0.01054 0.00940 2.09045 A8 2.03508 0.00018 0.00000 -0.00191 -0.00153 2.03355 A9 2.09186 0.00049 0.00000 0.00193 0.00227 2.09414 A10 2.08710 -0.00055 0.00000 0.00245 0.00208 2.08918 A11 2.10143 0.00027 0.00000 0.00050 0.00067 2.10210 A12 2.08689 0.00023 0.00000 -0.00302 -0.00282 2.08407 A13 2.05939 0.00188 0.00000 0.00384 0.00340 2.06280 A14 2.09905 -0.00098 0.00000 -0.00254 -0.00233 2.09673 A15 2.11296 -0.00086 0.00000 -0.00024 -0.00003 2.11293 A16 2.10902 -0.00068 0.00000 -0.01197 -0.01284 2.09619 A17 2.03400 0.00180 0.00000 0.00947 0.00984 2.04384 A18 1.56335 -0.00235 0.00000 0.00571 0.00585 1.56920 A19 2.11165 -0.00119 0.00000 -0.00114 -0.00075 2.11091 A20 1.68003 0.00298 0.00000 0.01925 0.01929 1.69932 A21 1.68948 -0.00042 0.00000 -0.01137 -0.01141 1.67806 A22 2.15641 -0.00007 0.00000 -0.00044 -0.00044 2.15598 A23 2.15418 -0.00002 0.00000 -0.00011 -0.00011 2.15407 A24 1.97259 0.00010 0.00000 0.00055 0.00055 1.97314 A25 2.15963 -0.00018 0.00000 -0.00106 -0.00106 2.15858 A26 2.15311 0.00008 0.00000 0.00060 0.00060 2.15371 A27 1.97037 0.00010 0.00000 0.00046 0.00046 1.97083 A28 2.23340 0.00125 0.00000 0.01052 0.01052 2.24393 A29 2.06184 0.00074 0.00000 0.01582 0.01582 2.07765 D1 -0.14073 0.00128 0.00000 0.12329 0.12337 -0.01736 D2 2.97706 0.00067 0.00000 0.12833 0.12836 3.10542 D3 2.95886 0.00165 0.00000 0.15973 0.15983 3.11869 D4 -0.20654 0.00104 0.00000 0.16477 0.16482 -0.04172 D5 -0.37535 -0.00056 0.00000 -0.09133 -0.09113 -0.46648 D6 3.01806 -0.00009 0.00000 -0.07555 -0.07545 2.94261 D7 1.31828 0.00146 0.00000 -0.06624 -0.06620 1.25207 D8 2.80673 -0.00088 0.00000 -0.12640 -0.12627 2.68046 D9 -0.08305 -0.00041 0.00000 -0.11062 -0.11059 -0.19364 D10 -1.78283 0.00114 0.00000 -0.10131 -0.10134 -1.88417 D11 0.02743 -0.00013 0.00000 -0.01086 -0.01086 0.01657 D12 -3.11787 -0.00011 0.00000 -0.00985 -0.00985 -3.12771 D13 3.12490 0.00020 0.00000 0.02744 0.02744 -3.13085 D14 -0.02040 0.00022 0.00000 0.02845 0.02845 0.00805 D15 0.57323 -0.00055 0.00000 -0.09237 -0.09244 0.48079 D16 -2.97538 -0.00050 0.00000 -0.06485 -0.06484 -3.04023 D17 -2.54518 0.00005 0.00000 -0.09715 -0.09720 -2.64238 D18 0.18939 0.00010 0.00000 -0.06963 -0.06961 0.11978 D19 -0.00365 0.00025 0.00000 0.00384 0.00389 0.00023 D20 -3.13100 0.00030 0.00000 0.00294 0.00299 -3.12801 D21 3.11264 -0.00037 0.00000 0.00930 0.00925 3.12189 D22 -0.01471 -0.00032 0.00000 0.00840 0.00835 -0.00636 D23 -0.50067 -0.00019 0.00000 0.01727 0.01753 -0.48315 D24 2.77516 0.00022 0.00000 0.01817 0.01833 2.79349 D25 3.06133 -0.00016 0.00000 -0.01034 -0.01022 3.05111 D26 0.05397 0.00026 0.00000 -0.00944 -0.00941 0.04456 D27 -0.03519 0.00089 0.00000 0.01901 0.01905 -0.01614 D28 -3.01419 0.00073 0.00000 0.01173 0.01170 -3.00249 D29 2.97330 0.00048 0.00000 0.01839 0.01851 2.99181 D30 -0.00570 0.00032 0.00000 0.01111 0.01116 0.00546 D31 0.48076 0.00006 0.00000 0.01761 0.01738 0.49814 D32 -2.92387 0.00000 0.00000 0.00255 0.00251 -2.92136 D33 -1.14681 0.00111 0.00000 0.00100 0.00103 -1.14578 D34 -2.82478 0.00021 0.00000 0.02473 0.02458 -2.80020 D35 0.05377 0.00016 0.00000 0.00968 0.00972 0.06349 D36 1.83083 0.00127 0.00000 0.00812 0.00823 1.83906 D37 -1.16569 0.00297 0.00000 -0.02105 -0.02073 -1.18641 D38 0.94599 0.00217 0.00000 -0.03131 -0.03162 0.91437 D39 3.08094 0.00148 0.00000 -0.03076 -0.03077 3.05017 D40 -1.98367 0.00515 0.00000 0.12081 0.12081 -1.86286 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.307778 0.001800 NO RMS Displacement 0.093775 0.001200 NO Predicted change in Energy=-8.578219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549995 -0.347050 0.216074 2 6 0 -1.045309 0.916930 -0.385666 3 6 0 0.224237 0.796331 -1.133696 4 6 0 0.563263 -0.413042 -1.726449 5 6 0 0.077844 -1.620170 -1.179636 6 6 0 -0.716001 -1.552673 -0.041893 7 6 0 -2.668156 -0.432153 0.949713 8 6 0 -1.690370 2.088674 -0.288409 9 1 0 0.664179 1.725866 -1.500160 10 1 0 1.300016 -0.447191 -2.531530 11 1 0 0.439395 -2.572599 -1.554657 12 1 0 -0.946565 -2.449861 0.535811 13 1 0 -3.311959 0.411236 1.157046 14 1 0 -2.627052 2.214758 0.232799 15 1 0 -3.020473 -1.352693 1.393327 16 1 0 -1.331256 3.003439 -0.734789 17 16 0 1.400447 0.335145 0.787714 18 8 0 2.759872 0.432575 0.354786 19 8 0 0.642656 -0.868254 1.169794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488101 0.000000 3 C 2.505414 1.478459 0.000000 4 C 2.871168 2.480731 1.388839 0.000000 5 C 2.493732 2.885955 2.421367 1.411310 0.000000 6 C 1.488496 2.515067 2.755704 2.402708 1.388958 7 C 1.340056 2.497377 3.770372 4.195744 3.672332 8 C 2.491378 1.341100 2.459753 3.661339 4.204331 9 H 3.484969 2.195182 1.091733 2.153211 3.412109 10 H 3.960040 3.459206 2.158143 1.091845 2.167303 11 H 3.470768 3.968338 3.401939 2.169918 1.085579 12 H 2.210921 3.492013 3.833510 3.397946 2.163460 13 H 2.136573 2.788079 4.230896 4.900134 4.591019 14 H 2.779063 2.137467 3.465414 4.574067 4.900827 15 H 2.135310 3.495322 4.640291 4.843461 4.036243 16 H 3.489665 2.134754 2.729471 4.030500 4.853989 17 S 3.081764 2.774350 2.299561 2.753484 3.072947 18 O 4.382010 3.906696 2.962658 3.141926 3.709648 19 O 2.447233 2.907845 2.872627 2.932873 2.530654 6 7 8 9 10 6 C 0.000000 7 C 2.459625 0.000000 8 C 3.777510 2.973816 0.000000 9 H 3.844511 4.665123 2.672802 0.000000 10 H 3.388910 5.278793 4.517146 2.488009 0.000000 11 H 2.159548 4.528825 5.278898 4.304684 2.492451 12 H 1.091718 2.684462 4.672354 4.916948 4.297254 13 H 3.468918 1.081099 2.744574 4.959704 5.967645 14 H 4.233333 2.742588 1.079318 3.751581 5.490842 15 H 2.722213 1.080887 4.054679 5.605931 5.906866 16 H 4.649387 4.053164 1.079358 2.489929 4.696670 17 S 2.954904 4.143491 3.712958 2.776790 3.411673 18 O 4.022469 5.528578 4.791766 3.083076 3.352012 19 O 1.944881 3.346654 4.038909 3.722711 3.782752 11 12 13 14 15 11 H 0.000000 12 H 2.511177 0.000000 13 H 5.507201 3.763894 0.000000 14 H 5.959605 4.967346 2.139163 0.000000 15 H 4.706323 2.498041 1.803397 3.772044 0.000000 16 H 5.907588 5.612566 3.771172 1.799258 5.134026 17 S 3.855555 3.650778 4.727469 4.479020 4.770755 18 O 4.249901 4.698818 6.124639 5.675386 6.138253 19 O 3.220053 2.330030 4.156469 4.590632 3.701779 16 17 18 19 16 H 0.000000 17 S 4.110962 0.000000 18 O 4.953165 1.430020 0.000000 19 O 4.744868 1.472550 2.615148 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537728 -0.408634 -0.167549 2 6 0 1.075549 0.917428 0.324786 3 6 0 -0.203969 0.904166 1.065393 4 6 0 -0.593050 -0.240173 1.749483 5 6 0 -0.148467 -1.504467 1.307102 6 6 0 0.657046 -1.558159 0.176849 7 6 0 2.658155 -0.593561 -0.879025 8 6 0 1.764797 2.053100 0.141110 9 1 0 -0.611950 1.875733 1.350857 10 1 0 -1.337421 -0.182216 2.546150 11 1 0 -0.548584 -2.409632 1.753267 12 1 0 0.858820 -2.506901 -0.324174 13 1 0 3.334804 0.206205 -1.146035 14 1 0 2.709961 2.102322 -0.377705 15 1 0 2.979573 -1.559191 -1.243119 16 1 0 1.436348 3.013449 0.508347 17 16 0 -1.380135 0.332686 -0.826173 18 8 0 -2.738617 0.514439 -0.418190 19 8 0 -0.664649 -0.924558 -1.101523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5434237 0.9425618 0.8674191 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 347.8299108112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998791 -0.046647 0.005731 -0.014433 Ang= -5.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655986253554E-02 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 1.0002 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 0.000289022 0.000050599 0.000000703 2 6 0.000041255 -0.000210676 -0.000142236 3 6 -0.000468963 -0.000189190 0.000065109 4 6 0.000083116 0.000372042 0.000322214 5 6 -0.000377633 -0.000233412 0.000066732 6 6 0.000127304 0.000204668 -0.000172491 7 6 -0.000369030 -0.000219777 -0.000366077 8 6 0.000177970 0.000222106 0.000264383 9 1 0.000031307 -0.000059299 0.000006274 10 1 0.000036422 0.000006428 -0.000002657 11 1 0.000000466 -0.000031207 0.000023553 12 1 0.000202666 0.000107399 0.000241153 13 1 -0.000032695 0.000002495 0.000001712 14 1 -0.000002416 0.000031585 0.000019197 15 1 -0.000005661 0.000008846 0.000011270 16 1 -0.000008700 -0.000002090 -0.000009746 17 16 -0.000330540 -0.000296512 -0.000581309 18 8 0.000313326 -0.000038526 0.000254714 19 8 0.000292785 0.000274518 -0.000002496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581309 RMS 0.000205285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695668 RMS 0.000197235 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 --- -0.04643 0.00114 0.00898 0.01062 0.01326 Eigenvalues --- 0.01697 0.01815 0.01932 0.01985 0.02126 Eigenvalues --- 0.02535 0.02880 0.03956 0.04418 0.04531 Eigenvalues --- 0.05246 0.06821 0.07936 0.08528 0.08585 Eigenvalues --- 0.08880 0.10191 0.10488 0.10693 0.10805 Eigenvalues --- 0.10928 0.13796 0.14165 0.14862 0.15521 Eigenvalues --- 0.17940 0.19667 0.25998 0.26342 0.26852 Eigenvalues --- 0.26932 0.27259 0.27940 0.27950 0.28093 Eigenvalues --- 0.32279 0.36986 0.37900 0.39102 0.45897 Eigenvalues --- 0.49647 0.57230 0.60570 0.72575 0.75571 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 D5 1 -0.77781 -0.20050 0.19799 0.18873 -0.17589 R19 D17 D24 D8 D34 1 0.16563 0.16482 -0.16064 -0.14431 0.14388 RFO step: Lambda0=2.076655750D-07 Lambda=-4.06639161D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10866353 RMS(Int)= 0.00253638 Iteration 2 RMS(Cart)= 0.00443281 RMS(Int)= 0.00051111 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00051109 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81210 -0.00024 0.00000 -0.00102 -0.00150 2.81060 R2 2.81285 -0.00005 0.00000 -0.00063 -0.00091 2.81194 R3 2.53234 0.00016 0.00000 -0.00007 -0.00007 2.53227 R4 2.79388 -0.00038 0.00000 -0.00228 -0.00241 2.79147 R5 2.53431 0.00016 0.00000 0.00109 0.00109 2.53540 R6 2.62453 -0.00017 0.00000 -0.00374 -0.00344 2.62109 R7 2.06308 -0.00004 0.00000 0.00019 0.00019 2.06326 R8 2.66699 0.00014 0.00000 0.00398 0.00447 2.67145 R9 2.06329 0.00003 0.00000 0.00041 0.00041 2.06370 R10 2.62475 -0.00041 0.00000 -0.00333 -0.00316 2.62159 R11 2.05145 0.00002 0.00000 -0.00041 -0.00041 2.05104 R12 2.06305 0.00000 0.00000 -0.00042 -0.00042 2.06263 R13 3.67529 -0.00003 0.00000 0.01302 0.01302 3.68831 R14 2.04298 0.00002 0.00000 0.00030 0.00030 2.04328 R15 2.04258 0.00000 0.00000 -0.00018 -0.00018 2.04240 R16 2.03961 0.00002 0.00000 0.00003 0.00003 2.03964 R17 2.03969 0.00000 0.00000 -0.00017 -0.00017 2.03952 R18 2.70235 0.00022 0.00000 -0.00064 -0.00064 2.70171 R19 2.78272 -0.00020 0.00000 -0.00567 -0.00567 2.77704 A1 2.01293 0.00013 0.00000 0.00136 -0.00124 2.01169 A2 2.16314 0.00007 0.00000 0.00274 0.00373 2.16687 A3 2.10710 -0.00019 0.00000 -0.00392 -0.00293 2.10416 A4 2.01145 -0.00024 0.00000 -0.00117 -0.00344 2.00800 A5 2.15277 0.00025 0.00000 0.00105 0.00209 2.15486 A6 2.11881 -0.00001 0.00000 0.00048 0.00151 2.12032 A7 2.09045 0.00019 0.00000 0.01337 0.01210 2.10255 A8 2.03355 -0.00006 0.00000 -0.00075 -0.00024 2.03331 A9 2.09414 -0.00010 0.00000 -0.00270 -0.00235 2.09179 A10 2.08918 0.00008 0.00000 0.00282 0.00241 2.09159 A11 2.10210 -0.00004 0.00000 -0.00068 -0.00048 2.10161 A12 2.08407 -0.00004 0.00000 -0.00246 -0.00222 2.08184 A13 2.06280 -0.00032 0.00000 -0.00496 -0.00549 2.05731 A14 2.09673 0.00019 0.00000 0.00118 0.00148 2.09821 A15 2.11293 0.00012 0.00000 0.00320 0.00345 2.11638 A16 2.09619 0.00012 0.00000 -0.01201 -0.01313 2.08306 A17 2.04384 -0.00025 0.00000 0.00123 0.00191 2.04575 A18 1.56920 0.00038 0.00000 0.03343 0.03342 1.60262 A19 2.11091 0.00014 0.00000 0.00909 0.00951 2.12042 A20 1.69932 -0.00046 0.00000 -0.00389 -0.00365 1.69567 A21 1.67806 0.00006 0.00000 -0.02307 -0.02312 1.65494 A22 2.15598 0.00002 0.00000 -0.00014 -0.00014 2.15583 A23 2.15407 0.00000 0.00000 0.00085 0.00085 2.15492 A24 1.97314 -0.00002 0.00000 -0.00071 -0.00071 1.97243 A25 2.15858 0.00003 0.00000 0.00022 0.00022 2.15880 A26 2.15371 -0.00001 0.00000 0.00020 0.00020 2.15391 A27 1.97083 -0.00002 0.00000 -0.00042 -0.00042 1.97041 A28 2.24393 -0.00025 0.00000 0.00032 0.00032 2.24425 A29 2.07765 -0.00015 0.00000 0.00100 0.00100 2.07865 D1 -0.01736 0.00007 0.00000 0.13792 0.13773 0.12038 D2 3.10542 0.00019 0.00000 0.15880 0.15873 -3.01904 D3 3.11869 0.00006 0.00000 0.17577 0.17568 -2.98882 D4 -0.04172 0.00019 0.00000 0.19666 0.19667 0.15495 D5 -0.46648 -0.00020 0.00000 -0.10741 -0.10736 -0.57384 D6 2.94261 -0.00025 0.00000 -0.10201 -0.10214 2.84046 D7 1.25207 -0.00050 0.00000 -0.09336 -0.09356 1.15852 D8 2.68046 -0.00020 0.00000 -0.14397 -0.14385 2.53661 D9 -0.19364 -0.00025 0.00000 -0.13857 -0.13863 -0.33227 D10 -1.88417 -0.00049 0.00000 -0.12991 -0.13004 -2.01421 D11 0.01657 0.00001 0.00000 -0.00875 -0.00877 0.00780 D12 -3.12771 0.00001 0.00000 -0.00976 -0.00978 -3.13749 D13 -3.13085 0.00001 0.00000 0.03106 0.03108 -3.09977 D14 0.00805 0.00001 0.00000 0.03006 0.03008 0.03813 D15 0.48079 -0.00003 0.00000 -0.10114 -0.10109 0.37970 D16 -3.04023 0.00002 0.00000 -0.07417 -0.07396 -3.11419 D17 -2.64238 -0.00016 0.00000 -0.12159 -0.12163 -2.76402 D18 0.11978 -0.00011 0.00000 -0.09462 -0.09450 0.02528 D19 0.00023 -0.00005 0.00000 -0.00077 -0.00084 -0.00060 D20 -3.12801 -0.00006 0.00000 -0.00111 -0.00118 -3.12919 D21 3.12189 0.00008 0.00000 0.02135 0.02141 -3.13988 D22 -0.00636 0.00008 0.00000 0.02101 0.02107 0.01471 D23 -0.48315 -0.00001 0.00000 0.01866 0.01914 -0.46401 D24 2.79349 -0.00001 0.00000 0.02158 0.02179 2.81528 D25 3.05111 -0.00007 0.00000 -0.00985 -0.00950 3.04161 D26 0.04456 -0.00008 0.00000 -0.00693 -0.00684 0.03771 D27 -0.01614 -0.00011 0.00000 0.01731 0.01731 0.00117 D28 -3.00249 -0.00002 0.00000 0.02116 0.02091 -2.98157 D29 2.99181 -0.00011 0.00000 0.01455 0.01481 3.00663 D30 0.00546 -0.00002 0.00000 0.01840 0.01842 0.02389 D31 0.49814 0.00012 0.00000 0.02485 0.02439 0.52253 D32 -2.92136 0.00012 0.00000 0.01785 0.01756 -2.90380 D33 -1.14578 -0.00007 0.00000 -0.00985 -0.01007 -1.15585 D34 -2.80020 0.00004 0.00000 0.02076 0.02054 -2.77966 D35 0.06349 0.00003 0.00000 0.01377 0.01371 0.07720 D36 1.83906 -0.00016 0.00000 -0.01393 -0.01391 1.82515 D37 -1.18641 -0.00052 0.00000 -0.01048 -0.01008 -1.19650 D38 0.91437 -0.00037 0.00000 -0.01794 -0.01849 0.89587 D39 3.05017 -0.00031 0.00000 -0.01450 -0.01434 3.03583 D40 -1.86286 -0.00070 0.00000 -0.02506 -0.02506 -1.88792 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.374757 0.001800 NO RMS Displacement 0.108509 0.001200 NO Predicted change in Energy=-2.546875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.562872 -0.352496 0.210227 2 6 0 -1.041980 0.916366 -0.364876 3 6 0 0.185457 0.778394 -1.175084 4 6 0 0.525270 -0.444582 -1.734260 5 6 0 0.082419 -1.642501 -1.128170 6 6 0 -0.688679 -1.541626 0.020656 7 6 0 -2.746099 -0.468350 0.828458 8 6 0 -1.624907 2.109558 -0.173593 9 1 0 0.603434 1.699162 -1.586884 10 1 0 1.235960 -0.495717 -2.561847 11 1 0 0.463161 -2.600167 -1.468646 12 1 0 -0.878447 -2.407304 0.657805 13 1 0 -3.434867 0.354902 0.958733 14 1 0 -2.520263 2.251435 0.412213 15 1 0 -3.112269 -1.395653 1.245756 16 1 0 -1.252437 3.028185 -0.600452 17 16 0 1.439576 0.392666 0.719004 18 8 0 2.799605 0.474855 0.285927 19 8 0 0.692711 -0.787859 1.175212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487307 0.000000 3 C 2.500930 1.477185 0.000000 4 C 2.854793 2.486698 1.387019 0.000000 5 C 2.482418 2.897359 2.423540 1.413673 0.000000 6 C 1.488013 2.513003 2.752526 2.399355 1.387288 7 C 1.340021 2.499101 3.763319 4.155712 3.634217 8 C 2.492564 1.341678 2.460162 3.685454 4.231326 9 H 3.483072 2.193960 1.091832 2.150225 3.413002 10 H 3.941874 3.465498 2.156392 1.092060 2.168225 11 H 3.460556 3.981176 3.402642 2.172776 1.085363 12 H 2.211560 3.481293 3.826230 3.397744 2.167462 13 H 2.136595 2.791611 4.223655 4.855313 4.551492 14 H 2.781699 2.138129 3.465585 4.599035 4.930463 15 H 2.135680 3.496522 4.632704 4.797575 3.987793 16 H 3.490354 2.135314 2.731172 4.062742 4.886269 17 S 3.135095 2.758112 2.304164 2.748717 3.065262 18 O 4.440884 3.921257 3.010060 3.177911 3.723704 19 O 2.491665 2.878439 2.869556 2.934434 2.531490 6 7 8 9 10 6 C 0.000000 7 C 2.457121 0.000000 8 C 3.774308 2.984424 0.000000 9 H 3.841412 4.663835 2.670453 0.000000 10 H 3.386367 5.229886 4.547062 2.483573 0.000000 11 H 2.159922 4.485608 5.312127 4.303241 2.494197 12 H 1.091498 2.697553 4.653006 4.908936 4.300120 13 H 3.466750 1.081256 2.763501 4.959343 5.910555 14 H 4.230287 2.760704 1.079333 3.749517 5.522779 15 H 2.719553 1.080792 4.063657 5.604301 5.849344 16 H 4.646156 4.061842 1.079267 2.486686 4.738890 17 S 2.959501 4.274717 3.624294 2.779062 3.405094 18 O 4.037906 5.651443 4.739169 3.135206 3.390695 19 O 1.951769 3.470986 3.947867 3.717852 3.787622 11 12 13 14 15 11 H 0.000000 12 H 2.521686 0.000000 13 H 5.460698 3.775662 0.000000 14 H 5.998040 4.945677 2.175321 0.000000 15 H 4.647853 2.521723 1.803023 3.787679 0.000000 16 H 5.947721 5.591745 3.786885 1.798948 5.141770 17 S 3.833569 3.635492 4.880481 4.385142 4.918826 18 O 4.241846 4.687557 6.271818 5.610096 6.274578 19 O 3.213587 2.314919 4.288318 4.488060 3.853864 16 17 18 19 16 H 0.000000 17 S 3.991724 0.000000 18 O 4.870750 1.429681 0.000000 19 O 4.636677 1.469549 2.612332 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576093 -0.356764 -0.191780 2 6 0 1.045182 0.914836 0.367908 3 6 0 -0.195533 0.780507 1.158260 4 6 0 -0.544131 -0.439692 1.718094 5 6 0 -0.090762 -1.640549 1.125751 6 6 0 0.699336 -1.545311 -0.010578 7 6 0 2.769506 -0.475275 -0.789591 8 6 0 1.630740 2.107294 0.180119 9 1 0 -0.620683 1.703213 1.558209 10 1 0 -1.268496 -0.486843 2.533979 11 1 0 -0.476745 -2.596607 1.464847 12 1 0 0.900042 -2.414217 -0.639931 13 1 0 3.460022 0.347618 -0.912680 14 1 0 2.535679 2.246539 -0.391420 15 1 0 3.142951 -1.404570 -1.195866 16 1 0 1.250841 3.027960 0.595893 17 16 0 -1.417755 0.384267 -0.754419 18 8 0 -2.784846 0.468060 -0.344503 19 8 0 -0.662919 -0.798265 -1.191927 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5700560 0.9381998 0.8503955 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 347.5273470161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998960 -0.042693 -0.002437 -0.015815 Ang= -5.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.653995264935E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 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 -0.000337350 -0.000050639 0.000586665 2 6 -0.000013023 0.000477401 0.000449145 3 6 0.000838090 0.000359082 -0.001170188 4 6 0.000003082 -0.000538521 -0.000399775 5 6 0.000289107 0.000372414 0.000018510 6 6 -0.000450626 -0.000936229 -0.000078617 7 6 0.000381966 0.000401662 0.000072423 8 6 -0.000117819 -0.000465797 -0.000079309 9 1 -0.000171904 0.000130066 -0.000155392 10 1 -0.000072781 -0.000043389 0.000033998 11 1 0.000069466 0.000098532 -0.000009113 12 1 -0.000157146 -0.000160825 -0.000334469 13 1 0.000080030 -0.000016225 -0.000036279 14 1 0.000008705 -0.000088893 -0.000039912 15 1 0.000038712 -0.000014616 0.000002266 16 1 0.000015919 0.000001348 0.000009683 17 16 0.001030484 0.000311712 0.001957593 18 8 -0.000936805 0.000044981 -0.000786517 19 8 -0.000498106 0.000117937 -0.000040710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957593 RMS 0.000466935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002115312 RMS 0.000510477 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 --- -0.05162 0.00204 0.00945 0.01062 0.01322 Eigenvalues --- 0.01701 0.01824 0.01934 0.01985 0.02129 Eigenvalues --- 0.02536 0.02877 0.03953 0.04419 0.04533 Eigenvalues --- 0.05295 0.06814 0.07939 0.08528 0.08588 Eigenvalues --- 0.08930 0.10201 0.10499 0.10694 0.10806 Eigenvalues --- 0.10944 0.13782 0.14220 0.14868 0.15548 Eigenvalues --- 0.17955 0.19816 0.26000 0.26343 0.26852 Eigenvalues --- 0.26932 0.27262 0.27942 0.27953 0.28093 Eigenvalues --- 0.32360 0.36994 0.37918 0.39104 0.45906 Eigenvalues --- 0.49658 0.57238 0.60556 0.72573 0.75572 Eigenvalues --- 0.77076 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 D17 1 0.77463 -0.20530 0.20317 -0.18923 -0.17625 D5 R19 D24 D34 D8 1 0.17102 -0.16575 0.16263 -0.14273 0.13778 RFO step: Lambda0=1.900510097D-05 Lambda=-2.14855598D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03449489 RMS(Int)= 0.00026758 Iteration 2 RMS(Cart)= 0.00044515 RMS(Int)= 0.00004902 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81060 0.00063 0.00000 0.00144 0.00140 2.81200 R2 2.81194 0.00007 0.00000 0.00116 0.00113 2.81307 R3 2.53227 -0.00046 0.00000 -0.00039 -0.00039 2.53188 R4 2.79147 0.00102 0.00000 0.00141 0.00140 2.79288 R5 2.53540 -0.00047 0.00000 -0.00062 -0.00062 2.53479 R6 2.62109 0.00010 0.00000 0.00189 0.00192 2.62301 R7 2.06326 0.00010 0.00000 -0.00024 -0.00024 2.06302 R8 2.67145 -0.00006 0.00000 -0.00319 -0.00314 2.66831 R9 2.06370 -0.00007 0.00000 -0.00017 -0.00017 2.06353 R10 2.62159 0.00065 0.00000 0.00245 0.00247 2.62406 R11 2.05104 -0.00006 0.00000 0.00011 0.00011 2.05115 R12 2.06263 -0.00004 0.00000 0.00000 0.00000 2.06263 R13 3.68831 0.00057 0.00000 -0.01878 -0.01878 3.66953 R14 2.04328 -0.00007 0.00000 -0.00017 -0.00017 2.04311 R15 2.04240 0.00000 0.00000 0.00006 0.00006 2.04246 R16 2.03964 -0.00004 0.00000 -0.00006 -0.00006 2.03958 R17 2.03952 0.00000 0.00000 0.00003 0.00003 2.03955 R18 2.70171 -0.00065 0.00000 -0.00007 -0.00007 2.70163 R19 2.77704 -0.00003 0.00000 0.00361 0.00361 2.78065 A1 2.01169 -0.00021 0.00000 0.00084 0.00059 2.01229 A2 2.16687 -0.00028 0.00000 -0.00216 -0.00207 2.16480 A3 2.10416 0.00049 0.00000 0.00166 0.00175 2.10592 A4 2.00800 0.00057 0.00000 0.00275 0.00254 2.01055 A5 2.15486 -0.00067 0.00000 -0.00257 -0.00248 2.15238 A6 2.12032 0.00010 0.00000 -0.00016 -0.00007 2.12025 A7 2.10255 -0.00049 0.00000 -0.00403 -0.00414 2.09841 A8 2.03331 0.00016 0.00000 -0.00036 -0.00032 2.03299 A9 2.09179 0.00033 0.00000 0.00089 0.00090 2.09269 A10 2.09159 -0.00015 0.00000 -0.00039 -0.00042 2.09117 A11 2.10161 0.00010 0.00000 -0.00034 -0.00032 2.10129 A12 2.08184 0.00006 0.00000 0.00090 0.00092 2.08276 A13 2.05731 0.00090 0.00000 0.00320 0.00315 2.06046 A14 2.09821 -0.00053 0.00000 -0.00098 -0.00095 2.09726 A15 2.11638 -0.00033 0.00000 -0.00191 -0.00189 2.11449 A16 2.08306 -0.00044 0.00000 0.00362 0.00351 2.08658 A17 2.04575 0.00071 0.00000 0.00034 0.00042 2.04617 A18 1.60262 -0.00093 0.00000 -0.01537 -0.01538 1.58724 A19 2.12042 -0.00029 0.00000 -0.00451 -0.00449 2.11593 A20 1.69567 0.00136 0.00000 0.00598 0.00601 1.70168 A21 1.65494 -0.00040 0.00000 0.01098 0.01098 1.66592 A22 2.15583 -0.00005 0.00000 -0.00011 -0.00011 2.15572 A23 2.15492 -0.00001 0.00000 -0.00036 -0.00036 2.15455 A24 1.97243 0.00007 0.00000 0.00048 0.00048 1.97291 A25 2.15880 -0.00010 0.00000 -0.00034 -0.00034 2.15846 A26 2.15391 0.00004 0.00000 0.00003 0.00003 2.15394 A27 1.97041 0.00006 0.00000 0.00031 0.00031 1.97072 A28 2.24425 0.00073 0.00000 0.00081 0.00081 2.24505 A29 2.07865 0.00107 0.00000 0.00336 0.00336 2.08201 D1 0.12038 0.00027 0.00000 -0.04171 -0.04174 0.07864 D2 -3.01904 -0.00009 0.00000 -0.04867 -0.04868 -3.06772 D3 -2.98882 0.00045 0.00000 -0.05379 -0.05381 -3.04262 D4 0.15495 0.00009 0.00000 -0.06074 -0.06074 0.09420 D5 -0.57384 0.00033 0.00000 0.03399 0.03398 -0.53987 D6 2.84046 0.00044 0.00000 0.03690 0.03688 2.87734 D7 1.15852 0.00131 0.00000 0.03250 0.03247 1.19098 D8 2.53661 0.00014 0.00000 0.04552 0.04553 2.58214 D9 -0.33227 0.00025 0.00000 0.04843 0.04843 -0.28384 D10 -2.01421 0.00112 0.00000 0.04403 0.04402 -1.97019 D11 0.00780 -0.00010 0.00000 0.00263 0.00263 0.01043 D12 -3.13749 -0.00009 0.00000 0.00333 0.00333 -3.13416 D13 -3.09977 0.00010 0.00000 -0.01004 -0.01003 -3.10980 D14 0.03813 0.00011 0.00000 -0.00933 -0.00933 0.02880 D15 0.37970 -0.00035 0.00000 0.02976 0.02976 0.40946 D16 -3.11419 -0.00027 0.00000 0.01928 0.01930 -3.09489 D17 -2.76402 0.00000 0.00000 0.03656 0.03656 -2.72746 D18 0.02528 0.00008 0.00000 0.02608 0.02610 0.05137 D19 -0.00060 0.00016 0.00000 0.00031 0.00030 -0.00030 D20 -3.12919 0.00018 0.00000 0.00056 0.00054 -3.12865 D21 -3.13988 -0.00023 0.00000 -0.00708 -0.00707 3.13623 D22 0.01471 -0.00021 0.00000 -0.00683 -0.00682 0.00789 D23 -0.46401 0.00019 0.00000 -0.00521 -0.00516 -0.46916 D24 2.81528 0.00019 0.00000 -0.00673 -0.00671 2.80858 D25 3.04161 0.00015 0.00000 0.00591 0.00595 3.04756 D26 0.03771 0.00015 0.00000 0.00439 0.00440 0.04212 D27 0.00117 0.00030 0.00000 -0.00481 -0.00480 -0.00364 D28 -2.98157 0.00006 0.00000 -0.00679 -0.00682 -2.98839 D29 3.00663 0.00031 0.00000 -0.00340 -0.00337 3.00326 D30 0.02389 0.00007 0.00000 -0.00539 -0.00539 0.01850 D31 0.52253 -0.00033 0.00000 -0.00854 -0.00859 0.51394 D32 -2.90380 -0.00029 0.00000 -0.01072 -0.01075 -2.91455 D33 -1.15585 0.00004 0.00000 0.00519 0.00516 -1.15069 D34 -2.77966 -0.00011 0.00000 -0.00643 -0.00645 -2.78611 D35 0.07720 -0.00006 0.00000 -0.00862 -0.00862 0.06858 D36 1.82515 0.00027 0.00000 0.00730 0.00729 1.83244 D37 -1.19650 0.00126 0.00000 -0.00265 -0.00261 -1.19911 D38 0.89587 0.00081 0.00000 -0.00084 -0.00093 0.89494 D39 3.03583 0.00068 0.00000 -0.00215 -0.00209 3.03373 D40 -1.88792 0.00212 0.00000 0.03814 0.03814 -1.84978 Item Value Threshold Converged? Maximum Force 0.002115 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.117790 0.001800 NO RMS Displacement 0.034506 0.001200 NO Predicted change in Energy=-1.007977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556646 -0.351155 0.212571 2 6 0 -1.040376 0.916420 -0.371384 3 6 0 0.200235 0.784715 -1.163728 4 6 0 0.540091 -0.435033 -1.732371 5 6 0 0.084882 -1.635132 -1.143882 6 6 0 -0.694190 -1.546080 0.002114 7 6 0 -2.721053 -0.455698 0.867035 8 6 0 -1.644436 2.102836 -0.207823 9 1 0 0.622430 1.708387 -1.564223 10 1 0 1.258300 -0.480770 -2.553640 11 1 0 0.460044 -2.591260 -1.494893 12 1 0 -0.898675 -2.424315 0.617135 13 1 0 -3.395922 0.374814 1.021065 14 1 0 -2.552952 2.238682 0.358776 15 1 0 -3.083888 -1.380255 1.293332 16 1 0 -1.277623 3.021136 -0.640283 17 16 0 1.422383 0.376243 0.748119 18 8 0 2.776079 0.456685 0.295444 19 8 0 0.666091 -0.810952 1.176817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488047 0.000000 3 C 2.504202 1.477927 0.000000 4 C 2.861142 2.485274 1.388036 0.000000 5 C 2.486599 2.893678 2.422676 1.412009 0.000000 6 C 1.488612 2.514607 2.755320 2.401314 1.388593 7 C 1.339813 2.498213 3.767830 4.170419 3.648030 8 C 2.491286 1.341351 2.460489 3.679291 4.223641 9 H 3.485266 2.194311 1.091703 2.151582 3.412443 10 H 3.948752 3.463855 2.157038 1.091971 2.167229 11 H 3.464179 3.977103 3.402114 2.170741 1.085420 12 H 2.212372 3.486798 3.831051 3.398156 2.165958 13 H 2.136265 2.789417 4.227727 4.871288 4.565399 14 H 2.778715 2.137616 3.465845 4.592229 4.921645 15 H 2.135313 3.495989 4.637855 4.814721 4.005756 16 H 3.489635 2.135046 2.731233 4.054854 4.877588 17 S 3.112961 2.758670 2.305570 2.754894 3.068257 18 O 4.408171 3.901454 2.978550 3.147514 3.699986 19 O 2.466118 2.879716 2.870771 2.936080 2.530359 6 7 8 9 10 6 C 0.000000 7 C 2.458697 0.000000 8 C 3.776456 2.976663 0.000000 9 H 3.844276 4.666172 2.670972 0.000000 10 H 3.388064 5.247561 4.539136 2.485093 0.000000 11 H 2.160020 4.500967 5.302821 4.303271 2.492454 12 H 1.091496 2.694246 4.661739 4.914399 4.299270 13 H 3.468061 1.081167 2.750259 4.960774 5.930625 14 H 4.231623 2.747048 1.079301 3.749959 5.513913 15 H 2.721286 1.080825 4.056773 5.607328 5.870508 16 H 4.648927 4.055105 1.079281 2.487403 4.728127 17 S 2.954950 4.227804 3.646961 2.785940 3.415114 18 O 4.017446 5.601573 4.743843 3.108590 3.361511 19 O 1.941830 3.419782 3.968113 3.723208 3.791575 11 12 13 14 15 11 H 0.000000 12 H 2.516873 0.000000 13 H 5.476870 3.772866 0.000000 14 H 5.986867 4.954486 2.150170 0.000000 15 H 4.669067 2.514450 1.803264 3.775181 0.000000 16 H 5.937072 5.601574 3.774955 1.799116 5.135533 17 S 3.842300 3.639724 4.826029 4.407217 4.867137 18 O 4.226026 4.680541 6.215048 5.619440 6.221683 19 O 3.217140 2.316177 4.234412 4.509068 3.794736 16 17 18 19 16 H 0.000000 17 S 4.026556 0.000000 18 O 4.887177 1.429643 0.000000 19 O 4.665273 1.471459 2.614531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560634 -0.375228 -0.180126 2 6 0 1.050317 0.913709 0.360708 3 6 0 -0.205646 0.818404 1.133846 4 6 0 -0.570967 -0.381479 1.728374 5 6 0 -0.120759 -1.602342 1.180125 6 6 0 0.679468 -1.553456 0.046354 7 6 0 2.734975 -0.511457 -0.810572 8 6 0 1.672213 2.087848 0.176683 9 1 0 -0.623051 1.757538 1.502106 10 1 0 -1.304070 -0.396480 2.537531 11 1 0 -0.514186 -2.544094 1.549522 12 1 0 0.883576 -2.450232 -0.541436 13 1 0 3.422967 0.306319 -0.974379 14 1 0 2.592234 2.197385 -0.376901 15 1 0 3.093478 -1.451437 -1.205663 16 1 0 1.309545 3.021787 0.578028 17 16 0 -1.398993 0.374055 -0.788167 18 8 0 -2.759327 0.483126 -0.362171 19 8 0 -0.650425 -0.833333 -1.171640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5602123 0.9424365 0.8587992 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 347.7883046353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012101 0.002645 0.005551 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644157797183E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0002 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 -0.000087798 0.000027559 -0.000104993 2 6 0.000068128 -0.000076952 -0.000040733 3 6 -0.000091776 0.000092226 0.000175410 4 6 -0.000001513 -0.000132923 -0.000016472 5 6 0.000162857 0.000026489 -0.000107317 6 6 0.000014957 0.000140051 0.000187020 7 6 0.000015463 -0.000013531 0.000064372 8 6 -0.000012112 0.000035697 -0.000007550 9 1 0.000018124 -0.000014670 0.000027100 10 1 0.000001808 -0.000001163 -0.000005941 11 1 -0.000004531 -0.000007420 -0.000007790 12 1 -0.000052624 -0.000022068 -0.000019078 13 1 -0.000005203 0.000002713 0.000006208 14 1 0.000002833 0.000007100 0.000001780 15 1 -0.000003009 0.000000097 0.000000678 16 1 -0.000001901 -0.000001502 0.000000045 17 16 -0.000050030 0.000171290 -0.000265753 18 8 0.000085432 0.000002264 0.000059208 19 8 -0.000059105 -0.000235257 0.000053805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265753 RMS 0.000081347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307331 RMS 0.000064664 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 --- -0.05511 0.00183 0.00976 0.01066 0.01337 Eigenvalues --- 0.01701 0.01826 0.01935 0.01984 0.02129 Eigenvalues --- 0.02538 0.02875 0.03977 0.04419 0.04538 Eigenvalues --- 0.05362 0.06819 0.07946 0.08528 0.08589 Eigenvalues --- 0.08978 0.10202 0.10496 0.10695 0.10806 Eigenvalues --- 0.10938 0.13789 0.14286 0.14871 0.15546 Eigenvalues --- 0.17960 0.19981 0.26001 0.26345 0.26852 Eigenvalues --- 0.26933 0.27266 0.27942 0.27956 0.28093 Eigenvalues --- 0.32574 0.37007 0.37930 0.39130 0.45919 Eigenvalues --- 0.49663 0.57242 0.60536 0.72577 0.75573 Eigenvalues --- 0.77080 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 D17 1 -0.77459 0.20711 -0.20122 0.18831 0.17921 R19 D5 D24 D34 R8 1 0.17039 -0.16625 -0.15982 0.13973 -0.13222 RFO step: Lambda0=9.574088663D-07 Lambda=-3.44166995D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00619595 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81200 -0.00005 0.00000 -0.00016 -0.00017 2.81183 R2 2.81307 0.00002 0.00000 -0.00016 -0.00016 2.81291 R3 2.53188 0.00003 0.00000 0.00012 0.00012 2.53200 R4 2.79288 -0.00009 0.00000 -0.00019 -0.00019 2.79269 R5 2.53479 0.00004 0.00000 0.00007 0.00007 2.53486 R6 2.62301 0.00012 0.00000 -0.00004 -0.00004 2.62297 R7 2.06302 -0.00002 0.00000 0.00001 0.00001 2.06303 R8 2.66831 -0.00008 0.00000 0.00017 0.00017 2.66848 R9 2.06353 0.00001 0.00000 -0.00001 -0.00001 2.06351 R10 2.62406 0.00011 0.00000 -0.00018 -0.00018 2.62388 R11 2.05115 0.00001 0.00000 0.00004 0.00004 2.05119 R12 2.06263 0.00002 0.00000 0.00009 0.00009 2.06272 R13 3.66953 -0.00013 0.00000 0.00411 0.00411 3.67364 R14 2.04311 0.00001 0.00000 0.00001 0.00001 2.04312 R15 2.04246 0.00000 0.00000 0.00002 0.00002 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00001 0.00001 2.03956 R18 2.70163 0.00006 0.00000 0.00010 0.00010 2.70173 R19 2.78065 0.00022 0.00000 0.00003 0.00003 2.78068 A1 2.01229 -0.00003 0.00000 0.00012 0.00011 2.01240 A2 2.16480 0.00005 0.00000 0.00007 0.00007 2.16487 A3 2.10592 -0.00001 0.00000 -0.00013 -0.00013 2.10579 A4 2.01055 0.00000 0.00000 0.00020 0.00020 2.01074 A5 2.15238 0.00002 0.00000 0.00015 0.00016 2.15254 A6 2.12025 -0.00002 0.00000 -0.00036 -0.00035 2.11989 A7 2.09841 0.00005 0.00000 -0.00018 -0.00018 2.09823 A8 2.03299 -0.00002 0.00000 0.00013 0.00013 2.03312 A9 2.09269 -0.00003 0.00000 0.00006 0.00006 2.09275 A10 2.09117 -0.00001 0.00000 -0.00020 -0.00021 2.09096 A11 2.10129 0.00001 0.00000 0.00017 0.00017 2.10146 A12 2.08276 0.00000 0.00000 0.00004 0.00004 2.08280 A13 2.06046 -0.00008 0.00000 0.00007 0.00007 2.06053 A14 2.09726 0.00004 0.00000 -0.00002 -0.00001 2.09724 A15 2.11449 0.00004 0.00000 -0.00002 -0.00002 2.11448 A16 2.08658 0.00007 0.00000 0.00136 0.00135 2.08793 A17 2.04617 -0.00006 0.00000 -0.00059 -0.00059 2.04558 A18 1.58724 0.00003 0.00000 -0.00071 -0.00070 1.58654 A19 2.11593 0.00000 0.00000 -0.00041 -0.00041 2.11552 A20 1.70168 -0.00015 0.00000 -0.00167 -0.00167 1.70001 A21 1.66592 0.00011 0.00000 0.00113 0.00113 1.66705 A22 2.15572 0.00000 0.00000 0.00006 0.00006 2.15578 A23 2.15455 0.00000 0.00000 -0.00003 -0.00003 2.15452 A24 1.97291 -0.00001 0.00000 -0.00003 -0.00003 1.97288 A25 2.15846 0.00001 0.00000 0.00007 0.00007 2.15853 A26 2.15394 0.00000 0.00000 -0.00004 -0.00004 2.15390 A27 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97068 A28 2.24505 -0.00004 0.00000 -0.00020 -0.00020 2.24485 A29 2.08201 -0.00031 0.00000 -0.00143 -0.00143 2.08058 D1 0.07864 -0.00003 0.00000 -0.00760 -0.00760 0.07104 D2 -3.06772 0.00000 0.00000 -0.00833 -0.00833 -3.07604 D3 -3.04262 -0.00008 0.00000 -0.01067 -0.01067 -3.05330 D4 0.09420 -0.00004 0.00000 -0.01140 -0.01140 0.08280 D5 -0.53987 0.00000 0.00000 0.00664 0.00664 -0.53323 D6 2.87734 -0.00002 0.00000 0.00532 0.00532 2.88266 D7 1.19098 -0.00015 0.00000 0.00445 0.00445 1.19543 D8 2.58214 0.00004 0.00000 0.00960 0.00960 2.59174 D9 -0.28384 0.00003 0.00000 0.00828 0.00828 -0.27555 D10 -1.97019 -0.00011 0.00000 0.00742 0.00742 -1.96278 D11 0.01043 0.00002 0.00000 0.00116 0.00116 0.01158 D12 -3.13416 0.00002 0.00000 0.00101 0.00101 -3.13315 D13 -3.10980 -0.00003 0.00000 -0.00208 -0.00208 -3.11188 D14 0.02880 -0.00002 0.00000 -0.00222 -0.00222 0.02657 D15 0.40946 0.00004 0.00000 0.00490 0.00490 0.41436 D16 -3.09489 0.00003 0.00000 0.00496 0.00496 -3.08993 D17 -2.72746 0.00000 0.00000 0.00561 0.00561 -2.72185 D18 0.05137 0.00000 0.00000 0.00567 0.00567 0.05705 D19 -0.00030 -0.00001 0.00000 -0.00013 -0.00013 -0.00043 D20 -3.12865 -0.00002 0.00000 -0.00011 -0.00011 -3.12875 D21 3.13623 0.00002 0.00000 -0.00090 -0.00090 3.13534 D22 0.00789 0.00002 0.00000 -0.00088 -0.00088 0.00701 D23 -0.46916 -0.00002 0.00000 -0.00047 -0.00047 -0.46963 D24 2.80858 -0.00001 0.00000 -0.00047 -0.00047 2.80811 D25 3.04756 -0.00002 0.00000 -0.00055 -0.00055 3.04702 D26 0.04212 -0.00001 0.00000 -0.00054 -0.00054 0.04158 D27 -0.00364 0.00000 0.00000 -0.00069 -0.00069 -0.00433 D28 -2.98839 0.00001 0.00000 -0.00095 -0.00095 -2.98935 D29 3.00326 -0.00001 0.00000 -0.00068 -0.00068 3.00257 D30 0.01850 0.00000 0.00000 -0.00094 -0.00094 0.01756 D31 0.51394 0.00000 0.00000 -0.00228 -0.00228 0.51166 D32 -2.91455 0.00001 0.00000 -0.00092 -0.00092 -2.91547 D33 -1.15069 0.00005 0.00000 -0.00074 -0.00074 -1.15143 D34 -2.78611 -0.00001 0.00000 -0.00202 -0.00202 -2.78813 D35 0.06858 0.00000 0.00000 -0.00066 -0.00066 0.06792 D36 1.83244 0.00004 0.00000 -0.00048 -0.00048 1.83196 D37 -1.19911 -0.00007 0.00000 0.00248 0.00248 -1.19663 D38 0.89494 -0.00001 0.00000 0.00358 0.00358 0.89852 D39 3.03373 -0.00002 0.00000 0.00308 0.00307 3.03681 D40 -1.84978 -0.00017 0.00000 -0.00750 -0.00750 -1.85728 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.022769 0.001800 NO RMS Displacement 0.006197 0.001200 NO Predicted change in Energy=-1.242065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556781 -0.350959 0.212161 2 6 0 -1.041252 0.916227 -0.373066 3 6 0 0.201501 0.785331 -1.161994 4 6 0 0.541921 -0.433522 -1.732165 5 6 0 0.084268 -1.634374 -1.146906 6 6 0 -0.696817 -1.546866 -0.002279 7 6 0 -2.717165 -0.453817 0.874126 8 6 0 -1.648079 2.101922 -0.214270 9 1 0 0.625685 1.709488 -1.559266 10 1 0 1.262111 -0.478336 -2.551740 11 1 0 0.458881 -2.590229 -1.499311 12 1 0 -0.903857 -2.426601 0.609824 13 1 0 -3.389538 0.377791 1.033113 14 1 0 -2.558706 2.237468 0.349000 15 1 0 -3.078962 -1.378046 1.302035 16 1 0 -1.281537 3.019876 -0.647704 17 16 0 1.420790 0.373088 0.749898 18 8 0 2.776241 0.456977 0.302972 19 8 0 0.666070 -0.816149 1.175751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487959 0.000000 3 C 2.504199 1.477828 0.000000 4 C 2.862128 2.485037 1.388014 0.000000 5 C 2.487420 2.893301 2.422590 1.412099 0.000000 6 C 1.488528 2.514547 2.755187 2.401357 1.388496 7 C 1.339876 2.498238 3.768273 4.173106 3.650522 8 C 2.491346 1.341390 2.460191 3.678122 4.222647 9 H 3.485191 2.194314 1.091707 2.151604 3.412417 10 H 3.949877 3.463655 2.157114 1.091963 2.167325 11 H 3.465020 3.976690 3.402122 2.170831 1.085441 12 H 2.211953 3.487040 3.831144 3.398170 2.165667 13 H 2.136361 2.789570 4.228492 4.874564 4.568219 14 H 2.778945 2.137691 3.465624 4.591223 4.920793 15 H 2.135361 3.495985 4.638219 4.817603 4.008621 16 H 3.489650 2.135065 2.730767 4.053025 4.876133 17 S 3.111163 2.760018 2.304765 2.753846 3.068235 18 O 4.408638 3.903997 2.980474 3.150707 3.704405 19 O 2.466976 2.883558 2.871517 2.935608 2.530360 6 7 8 9 10 6 C 0.000000 7 C 2.458587 0.000000 8 C 3.776704 2.976466 0.000000 9 H 3.844094 4.666469 2.670772 0.000000 10 H 3.388053 5.250885 4.537698 2.485280 0.000000 11 H 2.159942 4.503857 5.301594 4.303369 2.492565 12 H 1.091545 2.692549 4.662673 4.914436 4.299144 13 H 3.468010 1.081173 2.749776 4.961438 5.934810 14 H 4.232164 2.746613 1.079299 3.749745 5.512579 15 H 2.721094 1.080834 4.056695 5.607523 5.874179 16 H 4.649044 4.055064 1.079287 2.487078 4.725778 17 S 2.955715 4.221597 3.651910 2.783954 3.413344 18 O 4.021280 5.597613 4.748473 3.108312 3.364042 19 O 1.944007 3.415924 3.975245 3.723008 3.789930 11 12 13 14 15 11 H 0.000000 12 H 2.516402 0.000000 13 H 5.480205 3.771260 0.000000 14 H 5.985712 4.955815 2.148649 0.000000 15 H 4.672608 2.511913 1.803258 3.775034 0.000000 16 H 5.935282 5.602512 3.774842 1.799095 5.135556 17 S 3.842585 3.641684 4.818661 4.412825 4.859948 18 O 4.231294 4.685328 6.209365 5.624404 6.216819 19 O 3.216558 2.319159 4.230106 4.517440 3.789055 16 17 18 19 16 H 0.000000 17 S 4.032537 0.000000 18 O 4.892627 1.429695 0.000000 19 O 4.672606 1.471475 2.614463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559711 -0.377222 -0.179577 2 6 0 1.052589 0.913889 0.358829 3 6 0 -0.204856 0.823760 1.129988 4 6 0 -0.572017 -0.372670 1.730263 5 6 0 -0.121812 -1.596691 1.188864 6 6 0 0.679376 -1.554253 0.055631 7 6 0 2.729369 -0.515784 -0.818301 8 6 0 1.678776 2.085855 0.175218 9 1 0 -0.622405 1.765141 1.492309 10 1 0 -1.306309 -0.383015 2.538404 11 1 0 -0.515794 -2.536325 1.563097 12 1 0 0.884041 -2.454698 -0.526420 13 1 0 3.416054 0.301383 -0.990456 14 1 0 2.600485 2.191953 -0.376219 15 1 0 3.085056 -1.457299 -1.212303 16 1 0 1.318164 3.021331 0.574848 17 16 0 -1.397902 0.371163 -0.789320 18 8 0 -2.759271 0.486997 -0.368271 19 8 0 -0.653189 -0.840545 -1.166683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586343 0.9420698 0.8590182 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 347.7572271036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001919 -0.000173 0.000661 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644072421903E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0002 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 0.000034185 -0.000004479 0.000020708 2 6 -0.000013442 -0.000006021 0.000002674 3 6 0.000017364 0.000010473 -0.000019323 4 6 0.000009161 -0.000017951 -0.000003401 5 6 -0.000004793 0.000005984 0.000001271 6 6 -0.000026092 -0.000011156 -0.000012885 7 6 -0.000009373 -0.000007298 -0.000010787 8 6 0.000012682 0.000005678 0.000005162 9 1 -0.000007623 0.000007337 -0.000015758 10 1 -0.000002713 0.000000118 -0.000002795 11 1 -0.000000702 -0.000000236 -0.000002808 12 1 0.000006635 0.000001162 0.000000894 13 1 -0.000001688 -0.000000187 -0.000000341 14 1 -0.000001926 0.000000928 0.000001099 15 1 0.000000207 0.000000471 0.000000770 16 1 0.000000121 0.000000990 -0.000000012 17 16 0.000014628 -0.000001049 0.000063239 18 8 -0.000023437 -0.000000588 -0.000022920 19 8 -0.000003193 0.000015823 -0.000004788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063239 RMS 0.000013615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060686 RMS 0.000014871 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 --- -0.05390 0.00209 0.00995 0.01066 0.01326 Eigenvalues --- 0.01697 0.01826 0.01933 0.01982 0.02124 Eigenvalues --- 0.02543 0.02880 0.03980 0.04418 0.04540 Eigenvalues --- 0.05444 0.06826 0.07959 0.08528 0.08590 Eigenvalues --- 0.09015 0.10205 0.10496 0.10695 0.10807 Eigenvalues --- 0.10938 0.13793 0.14368 0.14872 0.15546 Eigenvalues --- 0.17966 0.20253 0.26002 0.26349 0.26852 Eigenvalues --- 0.26933 0.27266 0.27942 0.27959 0.28094 Eigenvalues --- 0.32887 0.37022 0.37943 0.39151 0.45926 Eigenvalues --- 0.49667 0.57244 0.60553 0.72579 0.75573 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R13 D15 D23 D31 D17 1 -0.77845 0.20290 -0.19891 0.18890 0.17515 D5 R19 D24 D34 D8 1 -0.16883 0.16745 -0.15833 0.13952 -0.13621 RFO step: Lambda0=1.618114593D-08 Lambda=-2.24661706D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153857 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81183 0.00002 0.00000 0.00002 0.00002 2.81185 R2 2.81291 -0.00002 0.00000 0.00000 0.00000 2.81291 R3 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R4 2.79269 0.00002 0.00000 0.00001 0.00001 2.79270 R5 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R6 2.62297 0.00000 0.00000 0.00002 0.00002 2.62299 R7 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R8 2.66848 0.00000 0.00000 -0.00004 -0.00004 2.66844 R9 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62388 0.00001 0.00000 0.00005 0.00005 2.62393 R11 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R12 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R13 3.67364 0.00002 0.00000 -0.00070 -0.00070 3.67294 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70173 -0.00002 0.00000 -0.00002 -0.00002 2.70171 R19 2.78068 -0.00002 0.00000 0.00002 0.00002 2.78070 A1 2.01240 0.00000 0.00000 -0.00003 -0.00003 2.01237 A2 2.16487 0.00001 0.00000 0.00004 0.00004 2.16491 A3 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A4 2.01074 0.00001 0.00000 -0.00002 -0.00002 2.01072 A5 2.15254 0.00001 0.00000 0.00000 0.00000 2.15254 A6 2.11989 -0.00001 0.00000 0.00002 0.00002 2.11991 A7 2.09823 -0.00001 0.00000 0.00011 0.00011 2.09834 A8 2.03312 0.00000 0.00000 -0.00002 -0.00002 2.03310 A9 2.09275 0.00001 0.00000 -0.00005 -0.00005 2.09271 A10 2.09096 -0.00001 0.00000 0.00004 0.00004 2.09100 A11 2.10146 0.00000 0.00000 -0.00004 -0.00004 2.10142 A12 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A13 2.06053 0.00002 0.00000 -0.00001 -0.00001 2.06052 A14 2.09724 -0.00001 0.00000 0.00000 0.00000 2.09724 A15 2.11448 -0.00001 0.00000 0.00001 0.00001 2.11449 A16 2.08793 -0.00001 0.00000 -0.00025 -0.00025 2.08768 A17 2.04558 0.00002 0.00000 0.00012 0.00012 2.04570 A18 1.58654 -0.00003 0.00000 0.00015 0.00015 1.58669 A19 2.11552 -0.00001 0.00000 0.00005 0.00005 2.11557 A20 1.70001 0.00005 0.00000 0.00032 0.00032 1.70033 A21 1.66705 -0.00002 0.00000 -0.00018 -0.00018 1.66687 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15452 0.00000 0.00000 0.00001 0.00001 2.15453 A24 1.97288 0.00000 0.00000 -0.00001 -0.00001 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24485 0.00001 0.00000 0.00003 0.00003 2.24488 A29 2.08058 0.00003 0.00000 0.00023 0.00023 2.08081 D1 0.07104 0.00001 0.00000 0.00191 0.00191 0.07296 D2 -3.07604 0.00001 0.00000 0.00225 0.00225 -3.07379 D3 -3.05330 0.00002 0.00000 0.00255 0.00255 -3.05074 D4 0.08280 0.00002 0.00000 0.00289 0.00289 0.08569 D5 -0.53323 0.00000 0.00000 -0.00146 -0.00146 -0.53469 D6 2.88266 0.00001 0.00000 -0.00115 -0.00115 2.88151 D7 1.19543 0.00004 0.00000 -0.00103 -0.00103 1.19440 D8 2.59174 -0.00001 0.00000 -0.00208 -0.00208 2.58966 D9 -0.27555 0.00000 0.00000 -0.00177 -0.00177 -0.27732 D10 -1.96278 0.00003 0.00000 -0.00165 -0.00165 -1.96443 D11 0.01158 0.00000 0.00000 -0.00018 -0.00018 0.01140 D12 -3.13315 0.00000 0.00000 -0.00016 -0.00016 -3.13331 D13 -3.11188 0.00001 0.00000 0.00049 0.00049 -3.11139 D14 0.02657 0.00001 0.00000 0.00051 0.00051 0.02709 D15 0.41436 -0.00001 0.00000 -0.00143 -0.00143 0.41293 D16 -3.08993 -0.00001 0.00000 -0.00131 -0.00131 -3.09124 D17 -2.72185 -0.00001 0.00000 -0.00176 -0.00176 -2.72361 D18 0.05705 -0.00001 0.00000 -0.00164 -0.00164 0.05540 D19 -0.00043 0.00000 0.00000 -0.00005 -0.00005 -0.00048 D20 -3.12875 0.00000 0.00000 -0.00004 -0.00004 -3.12879 D21 3.13534 0.00000 0.00000 0.00031 0.00031 3.13565 D22 0.00701 0.00000 0.00000 0.00032 0.00032 0.00733 D23 -0.46963 0.00001 0.00000 0.00032 0.00032 -0.46932 D24 2.80811 0.00000 0.00000 0.00023 0.00023 2.80834 D25 3.04702 0.00001 0.00000 0.00019 0.00019 3.04721 D26 0.04158 0.00000 0.00000 0.00010 0.00010 0.04168 D27 -0.00433 0.00001 0.00000 0.00021 0.00021 -0.00412 D28 -2.98935 0.00000 0.00000 0.00015 0.00015 -2.98920 D29 3.00257 0.00001 0.00000 0.00028 0.00028 3.00286 D30 0.01756 0.00000 0.00000 0.00023 0.00023 0.01778 D31 0.51166 -0.00001 0.00000 0.00034 0.00034 0.51200 D32 -2.91547 0.00000 0.00000 0.00003 0.00003 -2.91544 D33 -1.15143 0.00000 0.00000 0.00003 0.00003 -1.15141 D34 -2.78813 0.00000 0.00000 0.00040 0.00040 -2.78773 D35 0.06792 0.00000 0.00000 0.00009 0.00009 0.06801 D36 1.83196 0.00001 0.00000 0.00008 0.00008 1.83204 D37 -1.19663 0.00004 0.00000 -0.00028 -0.00028 -1.19690 D38 0.89852 0.00003 0.00000 -0.00047 -0.00047 0.89805 D39 3.03681 0.00002 0.00000 -0.00040 -0.00040 3.03640 D40 -1.85728 0.00006 0.00000 0.00147 0.00147 -1.85581 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005330 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-1.042402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556788 -0.351043 0.212162 2 6 0 -1.041045 0.916210 -0.372756 3 6 0 0.201104 0.785101 -1.162612 4 6 0 0.541517 -0.433996 -1.732290 5 6 0 0.084473 -1.634645 -1.146188 6 6 0 -0.696274 -1.546726 -0.001332 7 6 0 -2.718087 -0.454314 0.872445 8 6 0 -1.646982 2.102181 -0.212602 9 1 0 0.624764 1.709128 -1.560757 10 1 0 1.261247 -0.479047 -2.552258 11 1 0 0.459252 -2.590580 -1.498194 12 1 0 -0.902817 -2.426133 0.611399 13 1 0 -3.391074 0.377017 1.030293 14 1 0 -2.556996 2.237921 0.351613 15 1 0 -3.080083 -1.378620 1.300012 16 1 0 -1.280280 3.020195 -0.645774 17 16 0 1.420855 0.374048 0.749570 18 8 0 2.775909 0.457512 0.301406 19 8 0 0.666078 -0.814944 1.176042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504199 1.477835 0.000000 4 C 2.861933 2.485135 1.388025 0.000000 5 C 2.487265 2.893415 2.422611 1.412077 0.000000 6 C 1.488530 2.514533 2.755227 2.401356 1.388522 7 C 1.339870 2.498265 3.768193 4.172538 3.649987 8 C 2.491359 1.341394 2.460212 3.678475 4.222960 9 H 3.485214 2.194308 1.091712 2.151589 3.412419 10 H 3.949649 3.463744 2.157102 1.091966 2.167311 11 H 3.464861 3.976818 3.402129 2.170812 1.085440 12 H 2.212028 3.486965 3.831159 3.398174 2.165712 13 H 2.136355 2.789607 4.228369 4.873898 4.567634 14 H 2.778956 2.137695 3.465643 4.591577 4.921132 15 H 2.135359 3.496008 4.638146 4.816966 4.007975 16 H 3.489664 2.135070 2.730799 4.053504 4.876525 17 S 3.111418 2.759439 2.305037 2.754233 3.068332 18 O 4.408401 3.903081 2.979981 3.150113 3.703576 19 O 2.466861 2.882697 2.871523 2.935819 2.530401 6 7 8 9 10 6 C 0.000000 7 C 2.458572 0.000000 8 C 3.776639 2.976618 0.000000 9 H 3.844156 4.666434 2.670739 0.000000 10 H 3.388075 5.250171 4.538119 2.485215 0.000000 11 H 2.159970 4.503226 5.301979 4.303348 2.492554 12 H 1.091538 2.692846 4.662445 4.914484 4.299191 13 H 3.467994 1.081175 2.750060 4.961352 5.933937 14 H 4.232070 2.746879 1.079300 3.749717 5.513018 15 H 2.721085 1.080832 4.056816 5.607502 5.873361 16 H 4.648993 4.055180 1.079286 2.487023 4.726387 17 S 2.955581 4.222809 3.650183 2.784566 3.413988 18 O 4.020532 5.598348 4.746695 3.108314 3.363739 19 O 1.943635 3.416841 3.973437 3.723267 3.790419 11 12 13 14 15 11 H 0.000000 12 H 2.516477 0.000000 13 H 5.479497 3.771544 0.000000 14 H 5.986148 4.955523 2.149245 0.000000 15 H 4.671798 2.512362 1.803254 3.775242 0.000000 16 H 5.935772 5.602272 3.775054 1.799093 5.135654 17 S 3.842674 3.641368 4.820111 4.410860 4.861406 18 O 4.230405 4.684499 6.210429 5.622478 6.217817 19 O 3.216706 2.318660 4.231134 4.515294 3.790360 16 17 18 19 16 H 0.000000 17 S 4.030534 0.000000 18 O 4.890518 1.429682 0.000000 19 O 4.670719 1.471485 2.614483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559963 -0.376505 -0.179716 2 6 0 1.051814 0.913811 0.359654 3 6 0 -0.205168 0.821976 1.131378 4 6 0 -0.571802 -0.375558 1.729797 5 6 0 -0.121407 -1.598563 1.186322 6 6 0 0.679683 -1.554062 0.053067 7 6 0 2.730718 -0.514121 -0.816619 8 6 0 1.676543 2.086562 0.176064 9 1 0 -0.622801 1.762629 1.495505 10 1 0 -1.305818 -0.387402 2.538171 11 1 0 -0.515122 -2.538902 1.559055 12 1 0 0.884483 -2.453452 -0.530553 13 1 0 3.417589 0.303350 -0.986583 14 1 0 2.597724 2.193927 -0.376013 15 1 0 3.087195 -1.455089 -1.211209 16 1 0 1.315182 3.021464 0.576354 17 16 0 -1.397982 0.371988 -0.789012 18 8 0 -2.759139 0.486237 -0.366886 19 8 0 -0.652460 -0.838683 -1.168140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588209 0.9422336 0.8590236 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 347.7641571745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000616 0.000059 -0.000221 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061679498E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0002 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 -0.000001168 0.000001873 -0.000000235 2 6 -0.000003826 -0.000001292 -0.000002687 3 6 -0.000000346 0.000009168 0.000007719 4 6 0.000002010 -0.000013973 0.000000142 5 6 0.000013571 0.000004399 -0.000006711 6 6 -0.000006103 0.000002489 0.000007890 7 6 -0.000000036 -0.000000071 -0.000000171 8 6 0.000001687 0.000000588 0.000001919 9 1 -0.000001266 0.000000139 -0.000002503 10 1 -0.000000881 -0.000000027 -0.000000812 11 1 -0.000000564 -0.000000264 -0.000000822 12 1 -0.000002417 -0.000000777 -0.000000483 13 1 0.000000031 0.000000088 0.000000386 14 1 0.000000079 0.000000161 0.000000361 15 1 -0.000000049 0.000000002 -0.000000053 16 1 -0.000000056 0.000000006 -0.000000104 17 16 0.000003016 0.000012222 -0.000006690 18 8 0.000001269 -0.000000023 -0.000000644 19 8 -0.000004950 -0.000014708 0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014708 RMS 0.000004604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014180 RMS 0.000002918 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 --- -0.05396 0.00200 0.01050 0.01076 0.01212 Eigenvalues --- 0.01697 0.01809 0.01928 0.01979 0.02083 Eigenvalues --- 0.02475 0.02875 0.03929 0.04418 0.04537 Eigenvalues --- 0.05501 0.06825 0.07970 0.08528 0.08589 Eigenvalues --- 0.08980 0.10199 0.10497 0.10694 0.10806 Eigenvalues --- 0.10938 0.13794 0.14403 0.14871 0.15549 Eigenvalues --- 0.17972 0.20368 0.26002 0.26351 0.26852 Eigenvalues --- 0.26933 0.27265 0.27942 0.27958 0.28094 Eigenvalues --- 0.32859 0.37030 0.37947 0.39154 0.45921 Eigenvalues --- 0.49668 0.57243 0.60564 0.72553 0.75572 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R13 D23 D15 D31 R19 1 -0.78721 -0.19595 0.19130 0.17979 0.16929 D5 D24 D17 R8 D34 1 -0.16873 -0.15599 0.15473 -0.13160 0.12871 RFO step: Lambda0=1.282777447D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013965 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R2 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.62299 0.00001 0.00000 0.00001 0.00001 2.62300 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R9 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67294 0.00000 0.00000 0.00008 0.00008 3.67302 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78070 0.00001 0.00000 0.00002 0.00002 2.78073 A1 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A2 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A3 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A4 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A5 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A6 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A7 2.09834 0.00000 0.00000 0.00003 0.00003 2.09837 A8 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A9 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A10 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A11 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 A17 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A18 1.58669 0.00000 0.00000 0.00004 0.00004 1.58673 A19 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A20 1.70033 -0.00001 0.00000 -0.00007 -0.00007 1.70026 A21 1.66687 0.00000 0.00000 0.00003 0.00003 1.66690 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 A29 2.08081 -0.00001 0.00000 -0.00002 -0.00002 2.08079 D1 0.07296 0.00000 0.00000 0.00015 0.00015 0.07311 D2 -3.07379 0.00000 0.00000 0.00024 0.00024 -3.07355 D3 -3.05074 0.00000 0.00000 0.00015 0.00015 -3.05059 D4 0.08569 0.00000 0.00000 0.00024 0.00024 0.08594 D5 -0.53469 0.00000 0.00000 -0.00003 -0.00003 -0.53473 D6 2.88151 0.00000 0.00000 -0.00004 -0.00004 2.88146 D7 1.19440 0.00000 0.00000 -0.00009 -0.00009 1.19431 D8 2.58966 0.00000 0.00000 -0.00003 -0.00003 2.58963 D9 -0.27732 0.00000 0.00000 -0.00004 -0.00004 -0.27736 D10 -1.96443 0.00000 0.00000 -0.00009 -0.00009 -1.96452 D11 0.01140 0.00000 0.00000 0.00001 0.00001 0.01141 D12 -3.13331 0.00000 0.00000 0.00001 0.00001 -3.13330 D13 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11138 D14 0.02709 0.00000 0.00000 0.00000 0.00000 0.02709 D15 0.41293 0.00000 0.00000 -0.00018 -0.00018 0.41275 D16 -3.09124 0.00000 0.00000 -0.00016 -0.00016 -3.09141 D17 -2.72361 0.00000 0.00000 -0.00027 -0.00027 -2.72388 D18 0.05540 0.00000 0.00000 -0.00025 -0.00025 0.05515 D19 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D20 -3.12879 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D21 3.13565 0.00000 0.00000 0.00006 0.00006 3.13571 D22 0.00733 0.00000 0.00000 0.00007 0.00007 0.00740 D23 -0.46932 0.00000 0.00000 0.00007 0.00007 -0.46925 D24 2.80834 0.00000 0.00000 0.00005 0.00005 2.80839 D25 3.04721 0.00000 0.00000 0.00005 0.00005 3.04726 D26 0.04168 0.00000 0.00000 0.00002 0.00002 0.04171 D27 -0.00412 0.00000 0.00000 0.00006 0.00006 -0.00406 D28 -2.98920 0.00000 0.00000 0.00002 0.00002 -2.98918 D29 3.00286 0.00000 0.00000 0.00009 0.00009 3.00294 D30 0.01778 0.00000 0.00000 0.00004 0.00004 0.01783 D31 0.51200 0.00000 0.00000 -0.00009 -0.00009 0.51192 D32 -2.91544 0.00000 0.00000 -0.00008 -0.00008 -2.91552 D33 -1.15141 0.00000 0.00000 -0.00009 -0.00009 -1.15150 D34 -2.78773 0.00000 0.00000 -0.00004 -0.00004 -2.78777 D35 0.06801 0.00000 0.00000 -0.00003 -0.00003 0.06797 D36 1.83204 0.00000 0.00000 -0.00005 -0.00005 1.83200 D37 -1.19690 0.00000 0.00000 0.00003 0.00003 -1.19687 D38 0.89805 0.00000 0.00000 0.00004 0.00004 0.89809 D39 3.03640 0.00000 0.00000 0.00004 0.00004 3.03644 D40 -1.85581 0.00000 0.00000 -0.00002 -0.00002 -1.85582 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.794054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R9 R(4,10) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,19) 1.9436 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0808 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.3001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6518 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2059 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3315 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2262 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.488 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8056 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.4027 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.336 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0591 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.1633 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.1511 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6153 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.2102 -DE/DX = 0.0 ! ! A18 A(1,6,19) 90.9107 -DE/DX = 0.0 ! ! A19 A(5,6,12) 121.2131 -DE/DX = 0.0 ! ! A20 A(5,6,19) 97.4218 -DE/DX = 0.0 ! ! A21 A(12,6,19) 95.5045 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.5169 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.4456 -DE/DX = 0.0 ! ! A24 A(13,7,15) 113.0372 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(14,8,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6223 -DE/DX = 0.0 ! ! A29 A(6,19,17) 119.2217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.1801 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.1153 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -174.7947 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 4.9099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.6357 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 165.0981 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 68.4341 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 148.3768 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -15.8894 -DE/DX = 0.0 ! ! D10 D(7,1,6,19) -112.5534 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.6533 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -179.5255 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -178.2693 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 1.5519 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 23.6591 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -177.115 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -156.0516 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 3.1742 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -0.0274 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -179.2666 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 179.6593 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) 0.4202 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -26.8899 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 160.9062 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 174.592 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 2.3881 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.2362 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -171.2683 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 172.0511 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 1.019 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3356 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -167.0426 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) -65.9708 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -159.7252 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) 3.8966 -DE/DX = 0.0 ! ! D36 D(11,5,6,19) 104.9684 -DE/DX = 0.0 ! ! D37 D(1,6,19,17) -68.5776 -DE/DX = 0.0 ! ! D38 D(5,6,19,17) 51.4544 -DE/DX = 0.0 ! ! D39 D(12,6,19,17) 173.9731 -DE/DX = 0.0 ! ! D40 D(18,17,19,6) -106.3299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556788 -0.351043 0.212162 2 6 0 -1.041045 0.916210 -0.372756 3 6 0 0.201104 0.785101 -1.162612 4 6 0 0.541517 -0.433996 -1.732290 5 6 0 0.084473 -1.634645 -1.146188 6 6 0 -0.696274 -1.546726 -0.001332 7 6 0 -2.718087 -0.454314 0.872445 8 6 0 -1.646982 2.102181 -0.212602 9 1 0 0.624764 1.709128 -1.560757 10 1 0 1.261247 -0.479047 -2.552258 11 1 0 0.459252 -2.590580 -1.498194 12 1 0 -0.902817 -2.426133 0.611399 13 1 0 -3.391074 0.377017 1.030293 14 1 0 -2.556996 2.237921 0.351613 15 1 0 -3.080083 -1.378620 1.300012 16 1 0 -1.280280 3.020195 -0.645774 17 16 0 1.420855 0.374048 0.749570 18 8 0 2.775909 0.457512 0.301406 19 8 0 0.666078 -0.814944 1.176042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504199 1.477835 0.000000 4 C 2.861933 2.485135 1.388025 0.000000 5 C 2.487265 2.893415 2.422611 1.412077 0.000000 6 C 1.488530 2.514533 2.755227 2.401356 1.388522 7 C 1.339870 2.498265 3.768193 4.172538 3.649987 8 C 2.491359 1.341394 2.460212 3.678475 4.222960 9 H 3.485214 2.194308 1.091712 2.151589 3.412419 10 H 3.949649 3.463744 2.157102 1.091966 2.167311 11 H 3.464861 3.976818 3.402129 2.170812 1.085440 12 H 2.212028 3.486965 3.831159 3.398174 2.165712 13 H 2.136355 2.789607 4.228369 4.873898 4.567634 14 H 2.778956 2.137695 3.465643 4.591577 4.921132 15 H 2.135359 3.496008 4.638146 4.816966 4.007975 16 H 3.489664 2.135070 2.730799 4.053504 4.876525 17 S 3.111418 2.759439 2.305037 2.754233 3.068332 18 O 4.408401 3.903081 2.979981 3.150113 3.703576 19 O 2.466861 2.882697 2.871523 2.935819 2.530401 6 7 8 9 10 6 C 0.000000 7 C 2.458572 0.000000 8 C 3.776639 2.976618 0.000000 9 H 3.844156 4.666434 2.670739 0.000000 10 H 3.388075 5.250171 4.538119 2.485215 0.000000 11 H 2.159970 4.503226 5.301979 4.303348 2.492554 12 H 1.091538 2.692846 4.662445 4.914484 4.299191 13 H 3.467994 1.081175 2.750060 4.961352 5.933937 14 H 4.232070 2.746879 1.079300 3.749717 5.513018 15 H 2.721085 1.080832 4.056816 5.607502 5.873361 16 H 4.648993 4.055180 1.079286 2.487023 4.726387 17 S 2.955581 4.222809 3.650183 2.784566 3.413988 18 O 4.020532 5.598348 4.746695 3.108314 3.363739 19 O 1.943635 3.416841 3.973437 3.723267 3.790419 11 12 13 14 15 11 H 0.000000 12 H 2.516477 0.000000 13 H 5.479497 3.771544 0.000000 14 H 5.986148 4.955523 2.149245 0.000000 15 H 4.671798 2.512362 1.803254 3.775242 0.000000 16 H 5.935772 5.602272 3.775054 1.799093 5.135654 17 S 3.842674 3.641368 4.820111 4.410860 4.861406 18 O 4.230405 4.684499 6.210429 5.622478 6.217817 19 O 3.216706 2.318660 4.231134 4.515294 3.790360 16 17 18 19 16 H 0.000000 17 S 4.030534 0.000000 18 O 4.890518 1.429682 0.000000 19 O 4.670719 1.471485 2.614483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559963 -0.376505 -0.179716 2 6 0 1.051814 0.913811 0.359654 3 6 0 -0.205168 0.821976 1.131378 4 6 0 -0.571802 -0.375558 1.729797 5 6 0 -0.121407 -1.598563 1.186322 6 6 0 0.679683 -1.554062 0.053067 7 6 0 2.730718 -0.514121 -0.816619 8 6 0 1.676543 2.086562 0.176064 9 1 0 -0.622801 1.762629 1.495505 10 1 0 -1.305818 -0.387402 2.538171 11 1 0 -0.515122 -2.538902 1.559055 12 1 0 0.884483 -2.453452 -0.530553 13 1 0 3.417589 0.303350 -0.986583 14 1 0 2.597724 2.193927 -0.376013 15 1 0 3.087195 -1.455089 -1.211209 16 1 0 1.315182 3.021464 0.576354 17 16 0 -1.397982 0.371988 -0.789012 18 8 0 -2.759139 0.486237 -0.366886 19 8 0 -0.652460 -0.838683 -1.168140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588209 0.9422336 0.8590236 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.07717 -0.33121 -0.20276 -0.31859 0.28879 2 1PX -0.03659 0.05967 -0.00519 -0.13757 0.07030 3 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19272 4 1PZ 0.01454 -0.03318 -0.02214 0.06774 -0.07197 5 2 C 1S 0.09589 -0.31215 -0.20572 -0.29256 -0.33516 6 1PX -0.03572 0.02283 -0.00693 -0.14014 0.05899 7 1PY -0.02633 0.06634 0.01799 -0.06306 -0.17929 8 1PZ 0.00354 -0.00080 -0.00965 0.08623 -0.06567 9 3 C 1S 0.14402 -0.26339 -0.17427 0.14105 -0.34807 10 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05651 11 1PY -0.04762 0.08562 0.03550 -0.13502 -0.03348 12 1PZ -0.03496 0.02211 -0.00341 0.08531 0.01379 13 4 C 1S 0.13046 -0.26546 -0.16750 0.38708 -0.13408 14 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00241 15 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13034 16 1PZ -0.05634 0.08340 0.03588 -0.05445 0.00745 17 5 C 1S 0.10121 -0.27313 -0.14405 0.35312 0.16290 18 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07559 19 1PY 0.04797 -0.09255 -0.04756 0.08848 -0.04917 20 1PZ -0.02356 0.05762 0.00840 0.00736 -0.09755 21 6 C 1S 0.08925 -0.31020 -0.14159 0.10934 0.37108 22 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05112 23 1PY 0.03928 -0.09045 -0.02805 -0.04169 0.01022 24 1PZ 0.01721 -0.04568 -0.04843 0.11698 -0.00385 25 7 C 1S 0.01832 -0.14985 -0.12291 -0.34721 0.30609 26 1PX -0.01550 0.07822 0.04868 0.08864 -0.09071 27 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 28 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 29 8 C 1S 0.02724 -0.13588 -0.11834 -0.31357 -0.33671 30 1PX -0.01406 0.03616 0.02341 0.02109 0.08535 31 1PY -0.01845 0.07560 0.05403 0.10386 0.07289 32 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 33 9 H 1S 0.04678 -0.07389 -0.06400 0.03667 -0.16196 34 10 H 1S 0.03843 -0.07347 -0.05426 0.14773 -0.05682 35 11 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 37 13 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08967 38 14 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 39 15 H 1S 0.00530 -0.04992 -0.04145 -0.11961 0.14042 40 16 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 41 17 S 1S 0.60943 0.10619 0.10002 -0.04457 -0.02019 42 1PX -0.12715 -0.26908 0.26938 0.00180 -0.05263 43 1PY -0.16398 0.07769 -0.24163 0.01686 -0.02017 44 1PZ 0.06220 0.02621 -0.14679 0.04497 -0.02511 45 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 46 1D+1 -0.04295 -0.02581 0.00206 0.00744 -0.00662 47 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 48 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 49 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 50 18 O 1S 0.46269 0.40690 -0.38585 -0.02776 0.07631 51 1PX 0.25081 0.14056 -0.09902 -0.01003 0.00910 52 1PY -0.04850 -0.00709 -0.02095 0.00249 -0.00684 53 1PZ -0.07110 -0.05442 0.01867 0.01520 -0.01369 54 19 O 1S 0.38061 -0.21639 0.61726 -0.07580 0.03553 55 1PX -0.12130 -0.03939 -0.10596 0.01915 0.03751 56 1PY 0.16582 -0.03562 0.17023 -0.03687 -0.03340 57 1PZ 0.08652 -0.05816 0.03295 0.02404 0.02382 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.11433 -0.15251 -0.23520 -0.09449 0.19070 2 1PX 0.19107 0.21736 0.07343 0.05183 -0.08651 3 1PY 0.01448 0.05180 -0.27497 -0.00484 -0.16361 4 1PZ -0.09953 -0.09088 -0.11061 -0.01140 -0.00702 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01159 -0.20530 6 1PX -0.08549 0.19025 -0.12504 -0.08293 0.15204 7 1PY -0.14357 0.18822 0.25554 0.04220 -0.01519 8 1PZ 0.03764 -0.06497 0.12044 0.01198 -0.10741 9 3 C 1S 0.27439 -0.24973 0.27639 0.03127 -0.13711 10 1PX -0.11085 -0.08292 -0.11752 -0.00704 -0.19287 11 1PY -0.09735 -0.06289 0.14265 0.07563 -0.14518 12 1PZ 0.10495 0.08883 0.10142 -0.12675 0.12195 13 4 C 1S 0.29102 0.27480 -0.05392 -0.15731 0.20193 14 1PX -0.03889 -0.05561 -0.02953 0.02268 -0.10864 15 1PY 0.18126 -0.22787 0.22440 -0.04582 0.08966 16 1PZ 0.02151 0.06792 -0.00056 -0.07957 0.08438 17 5 C 1S -0.25400 0.31616 -0.10320 0.12720 -0.23286 18 1PX -0.10198 -0.13682 0.08778 0.03483 0.00722 19 1PY 0.12113 0.02041 -0.09788 -0.09386 0.15079 20 1PZ 0.15135 0.15803 -0.14986 -0.04464 0.01535 21 6 C 1S -0.33718 -0.19081 0.25699 0.01064 0.12450 22 1PX 0.09978 -0.10035 0.00878 -0.02733 0.19029 23 1PY 0.07611 -0.08588 -0.18248 -0.07815 0.11418 24 1PZ -0.08854 0.09588 -0.09867 0.12715 -0.14080 25 7 C 1S 0.36804 0.26026 0.17629 0.10778 -0.22132 26 1PX -0.01916 0.08248 0.11020 0.07725 -0.20029 27 1PY 0.00186 0.03997 -0.12432 -0.01263 -0.03573 28 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08851 29 8 C 1S -0.31827 0.32233 0.18888 -0.03279 0.23913 30 1PX 0.02457 0.07424 -0.01265 -0.03136 0.14369 31 1PY 0.02426 0.04529 0.17895 0.01055 0.16594 32 1PZ -0.00798 -0.03195 0.03871 0.00528 -0.06507 33 9 H 1S 0.11842 -0.10622 0.24488 0.03031 -0.06848 34 10 H 1S 0.15103 0.17472 -0.01379 -0.11610 0.17400 35 11 H 1S -0.12286 0.19090 -0.04571 0.08857 -0.18386 36 12 H 1S -0.14888 -0.08232 0.24117 -0.00357 0.06487 37 13 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 38 14 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20767 39 15 H 1S 0.16220 0.12232 0.18648 0.08055 -0.14873 40 16 H 1S -0.14102 0.15068 0.19036 -0.00353 0.15956 41 17 S 1S 0.03620 -0.02964 -0.05054 0.48302 0.18343 42 1PX 0.03571 -0.03718 -0.00155 0.07597 0.00604 43 1PY 0.00525 -0.05085 0.02052 0.04411 0.00632 44 1PZ 0.02392 -0.05018 0.04850 0.00853 -0.00186 45 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 50 18 O 1S -0.07646 0.00482 0.03300 -0.46371 -0.18798 51 1PX 0.00414 -0.01110 -0.01151 0.22389 0.10927 52 1PY 0.00240 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01257 -0.01124 0.02396 -0.05705 -0.02905 54 19 O 1S -0.03826 0.04950 0.10113 -0.46680 -0.17061 55 1PX -0.03850 -0.07468 0.06051 -0.15653 -0.00896 56 1PY 0.04800 0.00619 -0.09048 0.24145 0.09268 57 1PZ -0.03252 -0.03577 0.01853 0.06522 0.03340 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.10337 -0.06991 0.18692 0.04999 0.00996 2 1PX -0.12875 0.01813 0.19211 -0.06236 0.10237 3 1PY 0.02651 0.31614 0.04841 0.01711 0.00393 4 1PZ 0.08541 0.01134 -0.01159 -0.18025 -0.00395 5 2 C 1S -0.09974 0.02633 -0.20384 -0.05281 -0.00965 6 1PX -0.05170 0.22607 -0.00366 -0.13469 0.01240 7 1PY -0.13609 -0.09887 -0.15463 -0.00289 -0.00247 8 1PZ 0.01242 -0.17701 0.01700 -0.14163 0.10042 9 3 C 1S -0.02102 0.01759 0.19871 -0.00594 0.02200 10 1PX 0.04027 -0.23080 -0.13744 -0.13693 0.08569 11 1PY -0.28381 -0.08690 0.15128 0.12916 -0.05508 12 1PZ -0.06881 0.11487 0.11212 -0.24819 0.05036 13 4 C 1S -0.03603 0.01092 -0.17095 -0.06870 0.00834 14 1PX 0.21680 -0.13297 0.10663 -0.15187 0.15647 15 1PY 0.05257 0.25663 0.10041 -0.18465 -0.02353 16 1PZ -0.29298 0.01506 -0.11509 -0.09943 -0.09067 17 5 C 1S -0.05228 -0.06461 0.17647 0.04286 0.02843 18 1PX 0.12412 0.04542 0.05918 -0.27180 0.00263 19 1PY 0.30011 -0.15689 -0.19119 -0.01467 0.09606 20 1PZ -0.18097 -0.22287 -0.01411 0.05146 0.02313 21 6 C 1S -0.01958 0.09425 -0.12935 -0.10209 -0.04285 22 1PX -0.13304 -0.20467 -0.04225 -0.13317 -0.05154 23 1PY 0.20437 -0.23605 0.06839 0.13850 -0.00178 24 1PZ 0.13773 -0.01716 0.23058 -0.21469 -0.02402 25 7 C 1S 0.08661 -0.01815 -0.04833 0.00248 0.00424 26 1PX 0.24744 0.10956 -0.25772 -0.10770 -0.07005 27 1PY 0.03872 0.31737 0.16779 0.01316 0.04039 28 1PZ -0.11408 -0.00915 0.20692 -0.04931 0.07090 29 8 C 1S 0.09136 -0.04693 0.03384 0.00581 -0.00102 30 1PX 0.17097 0.19044 0.18138 -0.03860 -0.00443 31 1PY 0.19105 -0.22794 0.26184 0.11646 0.03608 32 1PZ -0.06950 -0.16655 -0.04592 -0.06552 0.06936 33 9 H 1S -0.18851 0.03493 0.24722 0.05808 -0.03004 34 10 H 1S -0.25732 0.07064 -0.19346 -0.01353 -0.12137 35 11 H 1S -0.25815 -0.00504 0.17975 0.10782 -0.03731 36 12 H 1S -0.18364 0.15491 -0.20177 -0.06602 -0.01288 37 13 H 1S 0.18336 0.20044 -0.06810 -0.03354 -0.01871 38 14 H 1S 0.18205 0.12991 0.15271 0.01090 -0.02449 39 15 H 1S 0.09853 -0.15636 -0.23351 -0.02043 -0.05796 40 16 H 1S 0.09571 -0.22943 0.12363 0.06463 0.03879 41 17 S 1S -0.04480 0.02691 -0.06442 0.04708 0.02764 42 1PX 0.04500 -0.01622 0.01317 0.13919 -0.32970 43 1PY -0.02535 0.01397 -0.03442 0.16474 0.18622 44 1PZ 0.08928 0.11886 -0.03176 0.37485 -0.03904 45 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00124 46 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00197 47 1D-1 -0.01288 -0.01430 0.01518 -0.03002 -0.01068 48 1D+2 0.00107 0.00136 -0.01900 0.02440 0.05890 49 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03262 50 18 O 1S 0.05702 -0.07683 0.07431 -0.02912 -0.33212 51 1PX -0.03922 0.09275 -0.09431 0.14361 0.45354 52 1PY -0.01047 -0.00731 -0.00010 0.10522 0.06822 53 1PZ 0.05968 0.04837 0.02202 0.24996 -0.28067 54 19 O 1S -0.02231 0.02096 0.01657 0.08212 0.25919 55 1PX 0.04840 0.04890 -0.10781 0.35967 0.10640 56 1PY 0.00074 -0.11722 0.04661 -0.12866 -0.44958 57 1PZ 0.12385 0.10722 -0.06731 0.28538 -0.21349 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 1 1 C 1S -0.02459 0.02875 -0.07793 -0.00651 0.04391 2 1PX 0.28649 -0.10851 0.15777 0.12177 0.02607 3 1PY -0.06489 -0.10044 -0.03856 0.05879 0.11788 4 1PZ -0.11771 0.08711 -0.18289 -0.08084 0.07483 5 2 C 1S -0.01058 -0.04799 -0.03313 -0.04107 0.04610 6 1PX 0.12799 0.17913 0.06587 -0.10304 0.08191 7 1PY 0.27210 0.16228 0.21254 0.05918 -0.08448 8 1PZ 0.01756 -0.09127 -0.10239 0.04507 -0.01962 9 3 C 1S -0.03439 -0.06152 0.02826 -0.07225 -0.08707 10 1PX -0.07739 -0.21602 -0.10959 0.07344 -0.03745 11 1PY -0.09727 0.37083 -0.15706 0.03659 -0.28052 12 1PZ 0.03841 0.14276 0.00402 -0.05821 0.05394 13 4 C 1S 0.01959 -0.02958 0.03581 0.06212 0.00076 14 1PX 0.05696 -0.10384 0.16383 -0.04347 -0.13687 15 1PY 0.02879 -0.10246 0.04088 -0.09809 0.33608 16 1PZ -0.18672 0.13971 -0.23074 0.07259 0.11163 17 5 C 1S 0.00160 0.04564 0.04400 -0.04626 -0.00805 18 1PX 0.01793 0.18591 0.02099 0.06421 0.13066 19 1PY 0.16142 0.18993 0.10879 0.18228 -0.31300 20 1PZ -0.15014 -0.16344 -0.00475 -0.10079 -0.19560 21 6 C 1S -0.02771 0.05372 -0.02171 0.08925 -0.05843 22 1PX -0.11914 -0.07941 -0.02068 -0.07232 -0.14875 23 1PY -0.04977 0.35219 -0.11326 -0.08444 0.02902 24 1PZ 0.06484 0.27602 -0.00854 -0.00063 0.21462 25 7 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 26 1PX -0.26265 0.11226 -0.19404 -0.02281 -0.02244 27 1PY -0.07604 -0.02651 -0.07404 0.50515 -0.22500 28 1PZ 0.14352 -0.03228 0.02712 0.10722 0.00594 29 8 C 1S 0.00806 -0.01149 0.02047 -0.03596 0.02598 30 1PX -0.20071 -0.08110 -0.00473 -0.29587 -0.23049 31 1PY -0.20164 -0.20164 -0.24702 0.21333 0.16063 32 1PZ 0.11675 0.00765 -0.10490 0.20591 0.20223 33 9 H 1S -0.05107 0.28633 -0.05475 -0.04174 -0.19690 34 10 H 1S -0.11855 0.11304 -0.19427 0.09816 0.13395 35 11 H 1S -0.13702 -0.17905 -0.05164 -0.18175 0.11095 36 12 H 1S -0.02998 -0.30707 0.05819 0.08030 -0.16101 37 13 H 1S -0.18068 0.04711 -0.13332 0.25358 -0.13949 38 14 H 1S -0.18194 -0.07462 0.01968 -0.23977 -0.20810 39 15 H 1S -0.05177 0.04938 -0.01142 -0.33563 0.15497 40 16 H 1S -0.04629 -0.10207 -0.17287 0.23812 0.22669 41 17 S 1S -0.08384 0.00284 0.10270 0.04548 0.01759 42 1PX -0.05166 -0.02273 0.18423 0.07600 0.04468 43 1PY -0.26135 0.09154 0.29521 0.06932 0.12617 44 1PZ 0.22085 -0.02565 -0.15111 -0.07980 0.05251 45 1D 0 0.00458 -0.00826 0.00581 -0.00754 0.00091 46 1D+1 0.00502 -0.01032 -0.00524 0.00600 -0.02156 47 1D-1 -0.02488 0.00604 0.03028 0.00415 0.00906 48 1D+2 -0.04148 0.01006 0.01763 0.00295 0.00733 49 1D-2 0.03846 -0.02298 -0.06942 -0.02534 -0.04158 50 18 O 1S -0.02667 -0.03047 0.11474 0.05545 -0.00253 51 1PX 0.02008 0.06214 -0.13242 -0.08932 0.07647 52 1PY -0.26611 0.11164 0.40075 0.11161 0.21152 53 1PZ 0.18397 -0.03847 -0.05284 -0.04788 0.08931 54 19 O 1S -0.06364 0.05264 0.02825 -0.03304 0.05504 55 1PX -0.22426 0.07822 0.23841 0.07233 0.09805 56 1PY -0.13545 0.00691 0.23938 0.11089 0.02664 57 1PZ 0.27261 -0.00756 -0.20854 0.00310 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.03134 0.05274 -0.03862 0.04118 -0.02719 2 1PX 0.14688 -0.22129 0.10178 0.01009 0.06749 3 1PY -0.13919 -0.14698 -0.21142 0.20082 0.22957 4 1PZ 0.24745 0.04125 -0.00753 0.22765 -0.02706 5 2 C 1S -0.00349 -0.06103 -0.02316 0.01050 0.01264 6 1PX 0.05324 0.22188 0.00728 0.30713 0.14578 7 1PY 0.01718 0.13859 0.11374 -0.20493 -0.14903 8 1PZ 0.22574 -0.05518 0.34613 0.08143 0.10393 9 3 C 1S -0.02550 -0.01040 0.01148 -0.02920 -0.02887 10 1PX 0.11621 -0.19259 0.28647 -0.12629 0.08764 11 1PY 0.00857 -0.15038 -0.05490 0.13173 0.13117 12 1PZ -0.01421 0.23240 0.11792 0.18623 0.19450 13 4 C 1S 0.00335 -0.02448 -0.01579 -0.00671 0.00552 14 1PX 0.09084 0.17832 0.05471 0.09649 0.15388 15 1PY -0.05899 0.15370 0.09923 -0.12716 -0.08297 16 1PZ 0.11427 -0.17850 0.17028 -0.11666 0.10193 17 5 C 1S -0.01659 0.03309 -0.01373 -0.00817 0.02314 18 1PX 0.16427 -0.11135 -0.03267 -0.17033 0.08424 19 1PY 0.01769 -0.17167 -0.15083 0.14028 0.12224 20 1PZ 0.17268 0.23345 -0.01226 0.07370 0.00267 21 6 C 1S 0.01862 0.00831 -0.01039 -0.01933 -0.02812 22 1PX 0.22930 0.22326 -0.09535 -0.02495 -0.14674 23 1PY -0.07382 0.19454 0.17701 -0.14001 -0.15680 24 1PZ 0.09930 -0.14949 -0.05787 -0.18026 -0.01836 25 7 C 1S -0.01280 -0.03016 0.01879 -0.02451 0.00803 26 1PX 0.11733 0.18498 -0.04001 0.12665 -0.06960 27 1PY 0.06080 0.20053 0.07735 -0.14502 -0.12034 28 1PZ 0.20553 -0.08171 0.10994 0.05922 -0.02999 29 8 C 1S -0.00366 0.03443 0.00679 -0.01291 -0.02262 30 1PX 0.14820 -0.21689 0.21825 0.02451 0.09524 31 1PY -0.07691 -0.10014 -0.14759 0.07606 0.06305 32 1PZ 0.07573 0.16216 0.10294 0.25381 0.14618 33 9 H 1S -0.04348 0.01117 -0.09551 0.17319 0.10492 34 10 H 1S 0.02466 -0.22901 0.06626 -0.13653 -0.01964 35 11 H 1S -0.02146 0.23325 0.10509 -0.03239 -0.09925 36 12 H 1S 0.04743 -0.03021 -0.12598 0.17296 0.08592 37 13 H 1S 0.06709 0.19851 0.03567 -0.05649 -0.10907 38 14 H 1S 0.06476 -0.18832 0.10594 -0.09897 -0.01210 39 15 H 1S -0.07606 -0.08551 -0.09461 0.11514 0.08896 40 16 H 1S -0.07163 0.05589 -0.13228 0.12503 0.05574 41 17 S 1S -0.00035 -0.02419 -0.00770 0.01854 -0.01463 42 1PX 0.08397 -0.00691 0.01350 0.00767 0.05705 43 1PY 0.08782 -0.05941 -0.01145 0.02805 -0.05110 44 1PZ 0.26139 0.01893 -0.00828 -0.01237 -0.00142 45 1D 0 0.03519 0.00555 -0.07832 -0.03925 -0.00204 46 1D+1 -0.09483 -0.03187 0.03703 0.04239 -0.08299 47 1D-1 0.04238 -0.00491 -0.04466 -0.00129 -0.01796 48 1D+2 -0.03778 0.03651 0.04198 -0.06036 0.12030 49 1D-2 -0.04588 0.01062 -0.07402 -0.08348 0.02490 50 18 O 1S -0.00619 -0.01331 -0.00307 0.01766 -0.00451 51 1PX 0.22312 0.06750 -0.02108 -0.10215 0.15608 52 1PY 0.23782 -0.17104 0.08898 0.37038 -0.41918 53 1PZ 0.57807 0.05356 -0.28822 -0.11562 0.10707 54 19 O 1S 0.07926 -0.01238 -0.03828 -0.03218 -0.02410 55 1PX -0.06041 0.14764 0.23922 -0.16601 0.50323 56 1PY 0.03345 0.10887 0.10372 -0.03838 0.31738 57 1PZ -0.09659 -0.05481 0.49324 0.32779 -0.10528 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 -0.03286 1 1 C 1S -0.00203 0.02546 -0.00485 0.02127 -0.00281 2 1PX 0.18966 -0.16622 -0.02855 0.04832 -0.10969 3 1PY -0.12473 -0.01966 0.02630 -0.04648 0.03811 4 1PZ 0.36810 -0.25680 -0.06804 0.12519 -0.21105 5 2 C 1S 0.00406 0.00437 -0.02516 -0.00840 -0.02708 6 1PX 0.07640 0.12524 0.10438 -0.09851 -0.09479 7 1PY 0.00232 -0.02163 -0.01024 0.03425 0.05025 8 1PZ 0.16250 0.32167 0.07685 -0.12503 -0.19326 9 3 C 1S 0.02341 -0.00227 -0.02826 -0.04659 0.04386 10 1PX -0.17688 0.09601 -0.01042 0.27321 -0.19389 11 1PY -0.03531 0.01738 -0.01060 0.03999 -0.02814 12 1PZ -0.27052 0.05425 0.02424 0.37131 -0.25897 13 4 C 1S -0.01936 -0.02060 -0.00223 0.00709 0.00272 14 1PX -0.33610 -0.17886 0.17549 0.15416 0.28710 15 1PY -0.03390 -0.00343 0.00956 0.04806 0.03658 16 1PZ -0.23990 -0.11576 0.16474 0.09636 0.26212 17 5 C 1S -0.02716 0.00626 0.00963 -0.00444 0.01204 18 1PX -0.23849 -0.28985 0.20266 -0.32533 0.11297 19 1PY -0.00428 0.00754 -0.01908 0.01161 -0.02108 20 1PZ -0.16387 -0.26971 0.15341 -0.21621 0.06018 21 6 C 1S 0.00234 0.04388 -0.01613 0.02653 0.04214 22 1PX -0.00511 -0.15041 -0.01297 -0.25359 -0.33077 23 1PY 0.03033 0.12663 0.02726 0.12240 0.14058 24 1PZ -0.01552 -0.10208 0.00938 -0.20625 -0.26739 25 7 C 1S -0.00113 0.00307 0.00011 0.00834 0.01463 26 1PX 0.19004 -0.16194 -0.05458 0.13012 0.17694 27 1PY -0.06719 0.08587 0.01604 -0.06043 -0.08559 28 1PZ 0.36771 -0.31571 -0.10697 0.27309 0.38521 29 8 C 1S 0.00978 -0.00373 0.00223 -0.00388 0.01031 30 1PX 0.08801 0.23705 0.07731 -0.18758 0.18751 31 1PY -0.05145 -0.07344 -0.03039 0.05887 -0.06932 32 1PZ 0.14010 0.33395 0.15348 -0.32729 0.31613 33 9 H 1S -0.03309 -0.00614 -0.01174 0.02068 -0.01247 34 10 H 1S 0.03076 0.01868 0.00493 -0.03293 0.01409 35 11 H 1S 0.01004 0.00809 0.00531 0.03238 0.01934 36 12 H 1S -0.01319 -0.04755 -0.03208 -0.01846 -0.00632 37 13 H 1S 0.01184 0.01776 -0.00634 0.00033 -0.00508 38 14 H 1S 0.00537 0.02335 -0.01419 0.00997 -0.00754 39 15 H 1S -0.01327 -0.01356 0.00614 -0.00081 -0.00038 40 16 H 1S -0.01428 -0.02063 0.00722 -0.01019 0.00153 41 17 S 1S 0.09161 0.02315 0.45263 0.16278 -0.06646 42 1PX 0.06941 -0.03845 0.16477 -0.00608 -0.00290 43 1PY 0.06644 -0.02245 0.25294 0.04396 -0.15609 44 1PZ -0.03861 -0.11476 -0.01620 -0.21848 0.01991 45 1D 0 0.04441 0.04606 0.10757 0.04858 0.00933 46 1D+1 0.04258 -0.05035 0.13086 -0.03345 -0.00943 47 1D-1 -0.01980 0.04052 -0.08892 -0.01628 0.05600 48 1D+2 0.02745 -0.04766 -0.10947 -0.05415 0.01736 49 1D-2 0.08850 0.00016 0.20635 0.04707 -0.01081 50 18 O 1S 0.02411 0.00189 0.02341 0.00366 0.00988 51 1PX -0.15885 0.03185 -0.41065 -0.03012 0.03779 52 1PY -0.23936 0.10421 -0.19563 -0.00198 0.06869 53 1PZ -0.11786 0.24496 0.10672 0.28591 -0.02933 54 19 O 1S 0.01297 -0.05355 0.00989 -0.06417 -0.07078 55 1PX 0.18047 -0.18606 0.04151 -0.02262 -0.10812 56 1PY -0.02108 0.02005 -0.44176 -0.07644 0.03100 57 1PZ -0.21410 -0.27382 0.02030 -0.05893 -0.16527 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01497 0.02436 0.04755 0.07910 1 1 C 1S 0.02057 0.02165 0.00007 -0.00108 -0.01139 2 1PX 0.01065 -0.02424 0.19764 -0.12831 0.17410 3 1PY -0.03738 -0.03787 -0.08847 0.06880 -0.03160 4 1PZ 0.05962 -0.00732 0.38392 -0.24268 0.34151 5 2 C 1S -0.03112 -0.00795 -0.03108 -0.01467 0.00525 6 1PX 0.08211 -0.10621 0.14684 0.22306 -0.22249 7 1PY -0.00679 0.02821 -0.03002 -0.04769 0.08129 8 1PZ 0.03870 -0.22945 0.19330 0.38041 -0.26097 9 3 C 1S -0.03991 -0.01205 0.06724 -0.00413 -0.06526 10 1PX 0.09439 0.00952 -0.26546 0.02976 0.13531 11 1PY 0.02176 -0.00098 -0.04512 -0.00901 0.03444 12 1PZ 0.10953 0.01654 -0.34929 0.04945 0.23763 13 4 C 1S -0.01540 0.03156 -0.00714 -0.03121 -0.01441 14 1PX 0.19741 0.14844 0.27207 -0.19201 -0.22999 15 1PY -0.01755 0.01734 0.01581 -0.02382 0.03696 16 1PZ 0.19304 0.10547 0.25257 -0.14329 -0.18402 17 5 C 1S -0.01069 -0.01253 -0.02669 0.02756 0.00701 18 1PX -0.21654 -0.24560 -0.04676 0.25824 0.21641 19 1PY 0.00680 0.01757 -0.00767 -0.01296 0.00928 20 1PZ -0.18434 -0.18303 -0.00191 0.17667 0.22424 21 6 C 1S 0.00149 -0.01554 0.03784 0.03063 0.03306 22 1PX 0.01199 0.15015 -0.23537 -0.20199 -0.24017 23 1PY -0.01286 -0.08340 0.09663 0.10255 0.11870 24 1PZ 0.02182 0.13755 -0.17671 -0.19134 -0.18592 25 7 C 1S -0.00767 -0.01084 0.00802 0.00774 0.01952 26 1PX -0.03079 0.01832 -0.19706 0.09490 -0.13233 27 1PY 0.01789 -0.00318 0.08248 -0.04378 0.05215 28 1PZ -0.08617 0.00485 -0.36327 0.20239 -0.19943 29 8 C 1S 0.00318 -0.00166 0.02034 0.00043 -0.00946 30 1PX -0.05769 0.13732 -0.13979 -0.18057 0.12118 31 1PY 0.01173 -0.04107 0.01463 0.05436 -0.02349 32 1PZ -0.08582 0.22074 -0.19787 -0.29087 0.18837 33 9 H 1S -0.01233 -0.00695 -0.00675 -0.01113 -0.00690 34 10 H 1S -0.00599 -0.01624 0.01666 0.01628 -0.01437 35 11 H 1S -0.00043 -0.00203 0.02566 -0.00095 0.01381 36 12 H 1S 0.00150 0.00231 0.01606 0.01219 0.03457 37 13 H 1S 0.00613 0.01148 -0.00506 -0.00630 -0.01254 38 14 H 1S -0.00844 -0.00364 -0.00964 0.00162 0.01425 39 15 H 1S -0.00165 -0.00632 0.00275 0.00363 0.00914 40 16 H 1S 0.00234 0.00554 -0.00050 -0.00634 -0.01104 41 17 S 1S 0.03831 -0.14865 -0.08504 -0.08788 -0.00622 42 1PX 0.20578 0.28618 0.01816 0.25757 0.35748 43 1PY -0.08385 0.53693 0.06226 0.28516 -0.10934 44 1PZ 0.68934 -0.07584 -0.17263 0.07520 0.01424 45 1D 0 -0.02057 -0.13318 -0.01113 -0.08233 -0.03250 46 1D+1 0.04793 -0.08821 -0.03381 -0.07174 -0.06660 47 1D-1 0.05797 0.01626 0.03352 0.04771 -0.00216 48 1D+2 0.01852 0.03474 0.01905 0.01819 0.12420 49 1D-2 0.01575 -0.02777 -0.02326 -0.02574 0.04205 50 18 O 1S -0.00554 0.09097 0.02845 0.06670 0.09146 51 1PX -0.13166 0.20697 0.09434 0.11518 0.14185 52 1PY 0.05232 -0.29630 -0.05175 -0.15230 0.03517 53 1PZ -0.33707 -0.06298 0.04232 -0.10598 -0.09586 54 19 O 1S -0.00202 0.10907 -0.01228 0.01828 -0.08651 55 1PX -0.07009 -0.27408 -0.08421 -0.26093 -0.07294 56 1PY 0.03051 0.04526 0.05279 0.04349 -0.12720 57 1PZ -0.33395 0.16347 0.01816 -0.03808 -0.10237 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14825 0.16324 1 1 C 1S -0.01255 -0.10054 -0.24997 -0.39803 -0.00120 2 1PX -0.05146 0.24346 0.25780 0.22753 -0.08336 3 1PY -0.01133 0.50760 -0.35498 0.04047 -0.17088 4 1PZ -0.15090 -0.02218 -0.15506 -0.13785 -0.03505 5 2 C 1S -0.01059 -0.19839 0.11532 0.40096 0.01027 6 1PX 0.14025 0.16688 0.37419 -0.20526 0.17682 7 1PY -0.05799 0.25038 -0.35538 -0.23373 -0.05009 8 1PZ 0.10491 -0.06593 -0.33840 0.10595 -0.07545 9 3 C 1S 0.03533 0.10205 0.10537 -0.14577 -0.01379 10 1PX -0.04029 0.22519 0.27507 -0.34650 0.12166 11 1PY -0.01570 0.10619 -0.03970 -0.07882 0.26623 12 1PZ -0.08916 -0.17215 -0.12315 0.21287 -0.14843 13 4 C 1S 0.00517 0.00603 0.00643 -0.11462 -0.10072 14 1PX 0.08637 0.03341 0.01531 -0.08622 -0.10316 15 1PY -0.03283 0.13879 -0.07448 0.05453 0.56053 16 1PZ 0.06803 -0.04665 -0.10126 0.17996 0.07222 17 5 C 1S -0.01544 -0.00608 -0.00291 0.04214 0.12093 18 1PX -0.10834 -0.02455 0.11133 -0.11309 -0.21531 19 1PY -0.01322 0.07631 -0.06883 0.15284 0.37865 20 1PZ -0.10437 -0.03879 -0.07381 0.08039 0.31447 21 6 C 1S -0.03034 0.24026 0.03815 0.25455 -0.01381 22 1PX 0.18809 0.28913 0.03824 0.16088 -0.18265 23 1PY -0.08801 0.37293 0.03655 0.24559 -0.05068 24 1PZ 0.14825 -0.06454 -0.15554 0.00762 0.24211 25 7 C 1S -0.01403 -0.03810 -0.02440 0.09154 0.01678 26 1PX 0.05677 0.09051 0.08111 -0.04539 -0.02889 27 1PY -0.02197 0.08558 -0.05546 0.00487 -0.04472 28 1PZ 0.06349 -0.02415 -0.08032 0.03678 0.02205 29 8 C 1S 0.00536 -0.05080 -0.02318 -0.05984 -0.02486 30 1PX -0.05223 0.07513 0.08245 -0.00254 0.03976 31 1PY 0.00584 0.10593 -0.04130 0.02380 0.02496 32 1PZ -0.08585 -0.02476 -0.03973 -0.00529 -0.03965 33 9 H 1S 0.03124 -0.05715 0.15500 -0.02116 -0.16137 34 10 H 1S 0.01062 0.08193 0.11593 -0.13936 -0.04165 35 11 H 1S -0.01103 0.14702 0.01786 0.05722 0.05661 36 12 H 1S -0.04580 0.03751 -0.13330 -0.03637 0.15873 37 13 H 1S 0.00782 -0.17102 0.02054 -0.06581 0.06325 38 14 H 1S -0.01588 -0.06716 -0.13948 0.07414 -0.05842 39 15 H 1S -0.01133 0.12559 -0.13605 -0.05528 -0.05355 40 16 H 1S 0.01444 -0.02322 0.17779 0.04578 0.04591 41 17 S 1S 0.01184 -0.00517 -0.00398 -0.00051 0.00244 42 1PX 0.50196 0.00167 -0.02903 0.01115 -0.00184 43 1PY -0.36952 0.00294 0.02398 0.00342 -0.01078 44 1PZ -0.25179 -0.00469 0.01047 0.01191 0.00164 45 1D 0 0.01986 -0.00129 -0.00565 -0.00083 0.00152 46 1D+1 -0.05459 0.00223 0.00281 -0.00685 0.00334 47 1D-1 -0.08698 0.00479 0.01026 0.00519 -0.00017 48 1D+2 0.26598 -0.00299 -0.01717 -0.00190 0.00411 49 1D-2 0.12394 0.00398 -0.01309 0.00206 0.00712 50 18 O 1S 0.15054 0.00211 -0.00777 0.00154 -0.00062 51 1PX 0.26867 0.00670 -0.01169 -0.00043 -0.00113 52 1PY 0.14301 -0.00074 -0.01014 -0.00202 0.00551 53 1PZ -0.04040 0.00091 0.00412 -0.00921 0.00046 54 19 O 1S -0.13653 0.00069 0.00374 -0.00041 0.00041 55 1PX 0.09615 -0.01384 -0.01709 -0.01301 0.01232 56 1PY -0.33286 -0.00200 0.02358 -0.00256 -0.00246 57 1PZ 0.00767 -0.00467 -0.00686 -0.01130 -0.00049 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20273 0.20750 1 1 C 1S 0.05602 -0.12240 0.36938 -0.09400 0.10687 2 1PX 0.05773 -0.10851 0.33254 -0.16223 0.15440 3 1PY -0.07235 0.00757 -0.05035 -0.03393 -0.01720 4 1PZ -0.02073 0.04269 -0.16922 0.09430 -0.10987 5 2 C 1S 0.21095 0.15449 0.09618 0.32464 0.09792 6 1PX -0.08457 0.09496 0.01779 0.23656 0.02071 7 1PY 0.02162 0.11188 0.12284 0.38851 0.09667 8 1PZ 0.09362 -0.00572 0.00473 -0.08867 0.01181 9 3 C 1S -0.33713 -0.19572 0.15781 0.17379 -0.19803 10 1PX -0.10392 0.04559 -0.07180 -0.07026 0.06022 11 1PY 0.34926 0.22106 0.05242 -0.13473 -0.18328 12 1PZ -0.05505 -0.11423 0.06512 0.08724 -0.07703 13 4 C 1S 0.22635 0.46714 0.07032 -0.19871 0.11409 14 1PX 0.16937 0.06817 -0.16033 -0.01166 0.00631 15 1PY 0.29152 0.00730 -0.02798 -0.10576 -0.05487 16 1PZ -0.18790 -0.11109 0.18418 0.04946 -0.00174 17 5 C 1S 0.16803 -0.34208 0.11145 0.14796 -0.19036 18 1PX 0.24133 -0.08212 -0.03106 0.01042 -0.01157 19 1PY 0.06169 -0.25676 -0.03952 -0.00035 -0.08239 20 1PZ -0.32364 0.14023 0.06388 -0.03875 0.01523 21 6 C 1S -0.27548 0.32595 0.09256 -0.09619 -0.15393 22 1PX 0.18480 -0.12389 -0.04571 0.04604 -0.13987 23 1PY -0.02452 -0.11753 -0.14235 -0.00044 0.31324 24 1PZ -0.28995 0.11878 -0.06566 -0.06658 0.29503 25 7 C 1S -0.06163 0.10408 -0.21605 0.05867 -0.04547 26 1PX 0.05753 -0.13011 0.43285 -0.19448 0.16013 27 1PY -0.05562 0.01202 -0.05888 -0.10218 -0.19865 28 1PZ -0.05129 0.07327 -0.24135 0.07045 -0.11712 29 8 C 1S -0.09586 -0.11790 -0.04756 -0.19425 -0.06973 30 1PX -0.00057 0.08450 0.05310 0.25058 -0.02426 31 1PY 0.11725 0.17395 0.14491 0.46727 0.14625 32 1PZ 0.00576 -0.03490 -0.00573 -0.07208 0.03869 33 9 H 1S -0.05956 0.03653 -0.22237 -0.07557 0.34497 34 10 H 1S 0.08478 -0.25381 -0.28184 0.10629 -0.08285 35 11 H 1S 0.15356 -0.00721 -0.16923 -0.11213 0.07187 36 12 H 1S 0.00700 -0.27687 -0.20097 0.03110 0.49565 37 13 H 1S 0.05687 0.00146 -0.08544 0.17595 0.07060 38 14 H 1S 0.09158 -0.01185 -0.01018 -0.14455 0.08662 39 15 H 1S -0.05438 0.00773 -0.09511 -0.05801 -0.23001 40 16 H 1S -0.04252 -0.01894 -0.06314 -0.12008 -0.10531 41 17 S 1S 0.00556 0.00277 0.00339 -0.00075 -0.00122 42 1PX 0.01796 0.00273 0.00039 0.00013 -0.00077 43 1PY -0.00689 0.00006 -0.00322 -0.00146 -0.00017 44 1PZ 0.00909 0.01258 -0.00228 -0.00988 0.00144 45 1D 0 -0.01040 -0.00433 0.00156 0.00751 0.00340 46 1D+1 -0.00887 -0.01053 -0.00620 0.00205 0.00422 47 1D-1 -0.00542 0.01105 0.00856 -0.00323 -0.01119 48 1D+2 -0.00001 -0.00613 -0.00041 0.00179 0.00319 49 1D-2 0.00490 0.00107 -0.00410 -0.00241 0.00279 50 18 O 1S 0.00241 -0.00075 0.00005 0.00120 -0.00035 51 1PX -0.00054 -0.00422 -0.00070 0.00381 -0.00048 52 1PY 0.00195 -0.00105 -0.00015 0.00038 0.00096 53 1PZ -0.00643 -0.00317 0.00187 0.00183 -0.00069 54 19 O 1S -0.00368 -0.00051 0.00073 -0.00030 -0.00119 55 1PX 0.00552 -0.00489 0.00498 0.00202 0.00239 56 1PY -0.00968 0.00414 0.00518 -0.00013 -0.00076 57 1PZ 0.00967 -0.01269 0.00545 0.00750 -0.00537 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S -0.04082 -0.11541 0.00373 -0.02934 0.15429 2 1PX -0.08776 -0.04288 0.02685 0.14151 0.09090 3 1PY -0.13232 0.15249 -0.04882 -0.09684 0.09986 4 1PZ 0.02030 0.06843 -0.01342 -0.10232 -0.02903 5 2 C 1S 0.06415 -0.17788 0.00927 0.08709 0.03149 6 1PX 0.01093 0.03969 0.09143 0.06769 -0.13638 7 1PY 0.01231 -0.07199 0.03378 -0.06064 0.18635 8 1PZ 0.00410 -0.04014 -0.05172 -0.05272 0.11845 9 3 C 1S 0.00283 0.18733 -0.13627 0.14447 -0.15526 10 1PX 0.00163 0.05767 0.15681 -0.09269 -0.03435 11 1PY 0.01854 0.10409 -0.26248 0.20722 -0.13046 12 1PZ -0.01265 -0.01611 -0.13600 0.08570 -0.00043 13 4 C 1S 0.20685 0.20423 -0.00300 0.02033 -0.07079 14 1PX -0.16376 -0.20994 -0.17329 0.12954 0.04086 15 1PY -0.03246 -0.06871 0.12299 -0.09544 0.03814 16 1PZ 0.18548 0.22360 0.18940 -0.14100 -0.03691 17 5 C 1S 0.08147 0.05206 0.13817 -0.04648 -0.05405 18 1PX 0.09532 0.10264 0.02186 -0.06378 -0.02284 19 1PY -0.06613 -0.01405 0.14513 -0.22770 0.08447 20 1PZ -0.13645 -0.14181 -0.01486 0.06271 0.04491 21 6 C 1S -0.25688 -0.06207 0.01155 -0.02859 0.09113 22 1PX 0.01210 0.11452 0.05003 -0.07357 -0.02538 23 1PY 0.13362 0.11615 -0.11219 0.18791 -0.07711 24 1PZ 0.00988 -0.09080 -0.12436 0.14977 0.00323 25 7 C 1S 0.04395 -0.03499 -0.27799 -0.35873 -0.26427 26 1PX 0.01335 -0.23398 -0.12481 -0.09749 -0.03704 27 1PY 0.36453 -0.36754 0.16106 0.12248 -0.14586 28 1PZ 0.07467 0.03398 0.09791 0.08133 -0.01272 29 8 C 1S 0.01726 0.00296 -0.10052 -0.20400 -0.20804 30 1PX 0.25691 -0.08652 -0.18862 -0.12397 0.29590 31 1PY -0.07638 -0.14618 0.12833 -0.02605 -0.25758 32 1PZ -0.17753 0.02759 0.13990 0.07007 -0.23513 33 9 H 1S -0.00856 -0.19412 0.38900 -0.31460 0.17755 34 10 H 1S -0.35682 -0.39863 -0.21246 0.14591 0.08600 35 11 H 1S -0.04167 0.03464 0.02632 -0.18764 0.08509 36 12 H 1S 0.27300 0.06402 -0.15821 0.20806 -0.10965 37 13 H 1S -0.27819 0.42180 0.14428 0.20461 0.30181 38 14 H 1S -0.29942 0.05872 0.26807 0.25402 -0.20054 39 15 H 1S 0.28229 -0.20548 0.38948 0.38595 0.07558 40 16 H 1S 0.21237 0.08418 -0.15662 0.11018 0.51866 41 17 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 42 1PX 0.00026 -0.00254 -0.00198 0.00053 0.00239 43 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 44 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 45 1D 0 -0.00174 -0.00153 -0.00610 0.00530 -0.00057 46 1D+1 0.00304 0.00446 0.00386 -0.00268 -0.00486 47 1D-1 -0.00505 0.00530 -0.00065 0.00305 -0.00163 48 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00085 49 1D-2 0.00492 0.00528 -0.00503 0.00429 -0.00361 50 18 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 51 1PX 0.00140 0.00347 -0.00194 0.00235 -0.00240 52 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 53 1PZ 0.00332 0.00538 -0.00043 0.00099 -0.00384 54 19 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 55 1PX 0.00401 -0.00219 -0.00238 0.00059 -0.00038 56 1PY -0.00400 -0.00161 0.00142 0.00027 0.00127 57 1PZ 0.00834 0.00618 -0.00035 0.00060 -0.00473 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28010 0.28578 1 1 C 1S 0.05598 -0.01204 0.00166 0.00234 -0.00069 2 1PX 0.02168 0.12880 0.00354 0.00054 0.00042 3 1PY -0.10265 0.02360 -0.00278 -0.00124 0.00042 4 1PZ -0.04510 -0.06616 0.00236 -0.00117 -0.00026 5 2 C 1S 0.05475 -0.02630 0.00182 0.00406 0.00090 6 1PX 0.03723 -0.13242 -0.00054 -0.00023 -0.00721 7 1PY -0.00478 -0.18000 -0.00078 0.00239 -0.00230 8 1PZ -0.03266 0.05182 0.00054 0.00526 -0.00381 9 3 C 1S 0.16776 -0.09326 -0.00056 -0.01602 -0.02206 10 1PX -0.07166 -0.02394 0.00105 0.01320 0.02569 11 1PY 0.02268 0.04780 -0.00434 -0.00153 0.01266 12 1PZ 0.10133 0.00158 0.00488 0.03220 0.02590 13 4 C 1S -0.02494 0.03214 -0.00149 0.00116 0.00573 14 1PX -0.02907 0.04109 -0.00258 -0.00650 -0.00021 15 1PY -0.20450 0.04917 -0.00205 -0.00057 0.00604 16 1PZ 0.02824 -0.04995 -0.00219 -0.01370 -0.00004 17 5 C 1S -0.42299 0.02794 -0.00092 -0.00132 0.00532 18 1PX 0.16018 -0.04273 0.00394 -0.00037 0.00124 19 1PY 0.34493 -0.08103 0.00084 0.00176 -0.00318 20 1PZ -0.13281 0.04512 0.00209 -0.00201 0.00029 21 6 C 1S -0.00072 0.04592 0.00886 -0.00444 0.00509 22 1PX -0.10028 0.00693 -0.01683 0.00563 -0.00415 23 1PY -0.09136 0.05924 -0.00306 -0.00412 0.00088 24 1PZ 0.08456 0.01655 -0.01692 0.00583 -0.01472 25 7 C 1S -0.11585 -0.25923 -0.00165 -0.00129 -0.00040 26 1PX 0.00820 -0.09643 0.00052 0.00141 -0.00057 27 1PY 0.06714 -0.05420 0.00045 0.00036 0.00004 28 1PZ 0.01434 0.03810 -0.00196 -0.00089 0.00042 29 8 C 1S 0.05204 0.51543 0.00095 -0.00107 0.00176 30 1PX 0.01433 0.13028 0.00054 0.00087 0.00116 31 1PY 0.09819 0.13257 0.00121 0.00235 -0.00151 32 1PZ 0.01166 -0.05290 -0.00053 -0.00295 0.00080 33 9 H 1S -0.17403 0.03747 0.00149 0.00309 0.00307 34 10 H 1S -0.02316 0.02820 0.00087 0.00318 -0.00349 35 11 H 1S 0.65574 -0.10202 0.00196 0.00234 -0.00439 36 12 H 1S -0.01856 0.00689 -0.00199 0.00115 -0.00125 37 13 H 1S 0.03679 0.29115 0.00035 -0.00002 0.00055 38 14 H 1S -0.05167 -0.48783 -0.00116 -0.00103 -0.00114 39 15 H 1S 0.12949 0.15886 0.00070 0.00026 0.00058 40 16 H 1S -0.10174 -0.37950 -0.00119 -0.00016 -0.00033 41 17 S 1S -0.00022 0.00132 -0.11261 -0.00141 -0.06866 42 1PX -0.00311 0.00197 0.00966 -0.00763 0.03177 43 1PY 0.00033 0.00182 0.01044 0.01081 0.06840 44 1PZ -0.00601 0.00507 0.01026 -0.04058 0.01512 45 1D 0 0.01176 -0.00560 0.03858 -0.14948 0.93177 46 1D+1 -0.00080 -0.00461 0.13865 0.55107 0.21488 47 1D-1 -0.00125 0.00181 -0.20931 0.74321 -0.00131 48 1D+2 0.00373 -0.00197 -0.37187 0.24728 0.15417 49 1D-2 -0.00502 -0.00055 0.81900 0.21154 -0.08414 50 18 O 1S -0.00005 -0.00051 0.06138 0.00277 0.04171 51 1PX 0.00060 -0.00241 0.18724 0.03508 0.09588 52 1PY 0.00058 -0.00094 0.12309 -0.00270 -0.02288 53 1PZ 0.00224 -0.00198 -0.06380 0.08931 -0.07442 54 19 O 1S -0.00073 -0.00030 0.05962 0.00355 0.04824 55 1PX 0.00290 -0.00217 -0.01563 0.01400 -0.08560 56 1PY 0.00330 -0.00130 0.22215 0.00543 0.09592 57 1PZ -0.00258 -0.00301 0.03797 0.05012 0.07630 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S -0.00011 0.00062 2 1PX 0.00329 -0.00184 3 1PY 0.00004 0.00045 4 1PZ 0.00060 -0.00205 5 2 C 1S 0.00283 0.00072 6 1PX 0.00047 0.00226 7 1PY 0.00073 -0.00005 8 1PZ 0.00386 0.00094 9 3 C 1S -0.00539 0.00155 10 1PX -0.00174 -0.00081 11 1PY 0.01425 -0.00019 12 1PZ 0.01381 -0.00143 13 4 C 1S 0.00352 0.00032 14 1PX 0.00104 0.00046 15 1PY 0.00162 -0.00050 16 1PZ 0.00069 -0.00126 17 5 C 1S -0.00064 0.00158 18 1PX 0.00180 0.00330 19 1PY -0.00288 -0.00059 20 1PZ 0.00385 0.00139 21 6 C 1S 0.01679 0.01311 22 1PX -0.02381 -0.01744 23 1PY 0.00780 0.00865 24 1PZ -0.02159 -0.02347 25 7 C 1S -0.00128 -0.00007 26 1PX 0.00017 -0.00032 27 1PY -0.00052 -0.00023 28 1PZ -0.00007 0.00095 29 8 C 1S -0.00092 -0.00032 30 1PX 0.00038 -0.00020 31 1PY 0.00132 0.00057 32 1PZ -0.00206 -0.00028 33 9 H 1S -0.00631 -0.00086 34 10 H 1S -0.00233 -0.00003 35 11 H 1S -0.00114 -0.00018 36 12 H 1S -0.00503 0.00028 37 13 H 1S 0.00082 0.00039 38 14 H 1S -0.00053 0.00008 39 15 H 1S 0.00064 0.00045 40 16 H 1S 0.00027 -0.00007 41 17 S 1S -0.03022 0.01905 42 1PX 0.01961 -0.18588 43 1PY 0.01601 0.09811 44 1PZ -0.00145 0.06660 45 1D 0 -0.22053 -0.04769 46 1D+1 0.71724 -0.21459 47 1D-1 -0.56758 -0.21112 48 1D+2 0.13755 0.78413 49 1D-2 -0.22494 0.35220 50 18 O 1S 0.02154 -0.10666 51 1PX 0.09259 -0.21972 52 1PY -0.01570 0.08778 53 1PZ 0.10896 0.07936 54 19 O 1S 0.01557 0.07620 55 1PX -0.06427 -0.15200 56 1PY 0.06085 0.11262 57 1PZ -0.11190 0.05320 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10002 2 1PX -0.01741 0.96570 3 1PY 0.00375 -0.00335 0.96930 4 1PZ 0.01125 0.00331 -0.00394 0.97306 5 2 C 1S 0.27422 -0.15387 0.40856 0.17185 1.08530 6 1PX 0.16495 0.03956 0.22185 0.16041 0.00220 7 1PY -0.40801 0.19754 -0.47126 -0.25243 -0.00929 8 1PZ -0.17143 0.14819 -0.26591 0.10187 -0.00436 9 3 C 1S -0.01292 0.00571 -0.01664 -0.00551 0.26720 10 1PX -0.02133 0.01048 -0.03673 -0.01130 0.39845 11 1PY 0.00744 0.00790 0.01326 -0.00350 0.01432 12 1PZ 0.02254 -0.00892 0.02232 0.00541 -0.26261 13 4 C 1S -0.02208 0.01458 0.00335 -0.00973 -0.00171 14 1PX -0.01962 0.00130 0.03430 -0.03095 0.00116 15 1PY 0.00451 -0.01267 -0.01761 -0.00903 -0.00645 16 1PZ 0.00120 -0.01044 0.02623 -0.02070 0.02172 17 5 C 1S -0.00472 0.00582 0.00794 -0.00015 -0.02010 18 1PX -0.02099 0.01838 0.02007 0.01690 -0.00983 19 1PY -0.01056 0.00628 0.01547 0.01080 -0.01548 20 1PZ 0.01364 -0.02076 -0.02228 0.00770 -0.00633 21 6 C 1S 0.26398 -0.28219 -0.36380 0.06421 -0.01034 22 1PX 0.25817 -0.10775 -0.36377 0.14480 -0.01738 23 1PY 0.39144 -0.39173 -0.38552 0.05865 -0.02050 24 1PZ -0.07933 0.13693 0.07465 0.15142 -0.00529 25 7 C 1S 0.33159 0.43320 -0.04449 -0.23946 -0.01139 26 1PX -0.45573 -0.26305 -0.00624 0.62401 0.01356 27 1PY 0.05572 -0.00322 0.15467 -0.17267 -0.02352 28 1PZ 0.24885 0.61920 -0.16038 0.57930 -0.00824 29 8 C 1S -0.01253 0.00263 -0.01636 -0.00449 0.33247 30 1PX -0.00786 0.00584 0.00424 0.00502 -0.24165 31 1PY 0.02847 -0.02023 0.02942 0.01763 -0.45960 32 1PZ 0.00629 -0.00065 0.00588 0.01072 0.07231 33 9 H 1S 0.04077 -0.01945 0.05096 0.02017 -0.01211 34 10 H 1S 0.00439 -0.00302 -0.00303 0.00418 0.04557 35 11 H 1S 0.04526 -0.04518 -0.05097 0.00356 0.00539 36 12 H 1S -0.02186 0.02403 0.02701 -0.01490 0.03911 37 13 H 1S -0.00681 -0.00588 0.01517 0.00844 -0.01741 38 14 H 1S -0.01736 0.00766 -0.02227 -0.00836 -0.00815 39 15 H 1S -0.00876 -0.01473 -0.01345 0.00280 0.05356 40 16 H 1S 0.05386 -0.02313 0.06868 0.02651 -0.00789 41 17 S 1S -0.00070 -0.00401 -0.00227 -0.00401 -0.01454 42 1PX -0.00689 0.00036 0.01748 -0.00902 0.02223 43 1PY -0.01496 0.02698 0.01056 0.01292 -0.00228 44 1PZ -0.01866 0.03155 0.00848 0.01666 0.01309 45 1D 0 0.00260 -0.00275 -0.00499 0.00059 -0.00591 46 1D+1 -0.00210 0.00482 -0.00155 0.00432 0.00073 47 1D-1 0.00312 -0.00537 -0.00172 -0.00303 0.00605 48 1D+2 -0.00570 0.00192 0.00942 -0.00428 0.00941 49 1D-2 0.00138 0.00066 -0.00147 0.00157 -0.00029 50 18 O 1S 0.00036 -0.00239 0.00368 -0.00322 0.00733 51 1PX 0.00373 -0.00642 0.00509 -0.00417 0.01489 52 1PY 0.00810 -0.00975 -0.00931 0.00007 -0.00069 53 1PZ 0.00903 -0.01381 -0.00976 -0.00510 -0.01471 54 19 O 1S -0.00968 0.01321 0.00149 0.00908 -0.00315 55 1PX -0.01328 -0.01445 0.01214 -0.03093 -0.02067 56 1PY -0.00869 -0.00568 0.00945 -0.01562 -0.00113 57 1PZ -0.01205 0.00988 0.00645 0.00587 -0.02079 6 7 8 9 10 6 1PX 0.93229 7 1PY 0.00451 0.94338 8 1PZ 0.00799 -0.00211 0.93959 9 3 C 1S -0.40135 -0.02930 0.23226 1.12157 10 1PX -0.40400 -0.04170 0.41267 -0.04330 1.06008 11 1PY -0.03097 0.08679 0.02399 0.05750 -0.02660 12 1PZ 0.41714 0.02294 -0.00863 -0.01483 0.05035 13 4 C 1S 0.00421 0.00062 0.00157 0.29483 -0.10928 14 1PX -0.00355 -0.02041 0.01683 0.10469 0.34568 15 1PY 0.01527 0.00117 0.00082 0.41956 -0.13100 16 1PZ -0.03444 -0.00415 0.01196 -0.25305 0.33720 17 5 C 1S 0.00975 0.01067 -0.00793 0.00012 -0.00353 18 1PX 0.00262 -0.00178 -0.05183 0.00266 -0.04979 19 1PY 0.01626 0.00423 -0.00286 -0.01287 0.00661 20 1PZ 0.02018 -0.01012 -0.04069 0.00420 -0.04054 21 6 C 1S -0.00701 0.01384 0.00605 -0.02703 0.01249 22 1PX 0.00663 0.02878 0.00361 0.03162 -0.15342 23 1PY -0.02382 0.02055 0.01601 -0.02424 0.04711 24 1PZ 0.00168 0.00307 0.00110 0.01439 -0.10413 25 7 C 1S -0.00811 0.01054 0.00544 0.01854 0.03250 26 1PX 0.00635 -0.02351 -0.00315 -0.02935 -0.02424 27 1PY -0.00140 0.02386 0.00261 0.00902 -0.00093 28 1PZ 0.00335 0.00944 0.01364 0.00040 0.05015 29 8 C 1S 0.23170 0.43331 -0.07301 -0.01933 -0.00641 30 1PX 0.19360 -0.36123 0.39912 0.03278 0.00168 31 1PY -0.36258 -0.40607 -0.01117 0.00219 0.02062 32 1PZ 0.39445 -0.01428 0.68164 -0.00954 -0.03376 33 9 H 1S 0.01554 0.01202 -0.00224 0.56362 -0.30478 34 10 H 1S -0.06104 -0.00531 0.02659 -0.02178 0.00246 35 11 H 1S -0.00403 -0.00335 0.00524 0.03928 -0.00144 36 12 H 1S 0.02198 -0.05029 -0.01917 0.01052 -0.00283 37 13 H 1S -0.00925 0.02096 0.00932 0.00494 0.00360 38 14 H 1S 0.01128 -0.01651 -0.00694 0.05551 0.06164 39 15 H 1S 0.02923 -0.06496 -0.02891 -0.00800 -0.01147 40 16 H 1S -0.01689 0.00158 0.01345 -0.01938 -0.02080 41 17 S 1S 0.01119 0.00363 -0.00727 0.01587 -0.05823 42 1PX -0.04348 -0.00541 -0.03362 0.06049 -0.08122 43 1PY -0.00485 0.00828 -0.01321 0.02366 -0.05503 44 1PZ -0.02568 -0.00459 -0.01229 0.12181 -0.23901 45 1D 0 0.00779 0.00088 0.00117 0.00666 -0.01912 46 1D+1 -0.00751 -0.00031 -0.00489 0.02525 -0.04782 47 1D-1 -0.01044 -0.00182 -0.00230 0.01018 -0.00664 48 1D+2 -0.01619 -0.00329 -0.00488 0.00952 -0.00303 49 1D-2 -0.00224 0.00167 -0.00445 0.00719 -0.01653 50 18 O 1S -0.01073 -0.00175 -0.00475 0.00275 0.00486 51 1PX -0.01199 -0.00489 0.00800 -0.02007 0.06039 52 1PY 0.00438 -0.00298 0.00486 -0.00964 0.01164 53 1PZ 0.02736 0.00327 0.01429 -0.05720 0.09706 54 19 O 1S 0.00241 0.00240 0.00025 0.00838 -0.03065 55 1PX 0.02190 0.00478 0.00119 -0.01149 -0.01427 56 1PY -0.00660 -0.00150 -0.00210 -0.00625 0.01878 57 1PZ 0.02338 0.00804 0.00289 -0.03084 0.03291 11 12 13 14 15 11 1PY 1.07337 12 1PZ 0.03881 1.09467 13 4 C 1S -0.42897 0.21884 1.11122 14 1PX -0.13640 0.43975 -0.03661 0.96946 15 1PY -0.44358 0.32003 -0.00329 0.00208 0.95410 16 1PZ 0.30533 0.28792 0.06541 -0.09034 0.00475 17 5 C 1S 0.01405 0.00209 0.28347 0.18203 -0.41754 18 1PX -0.01833 -0.06473 -0.13192 0.30371 0.19431 19 1PY 0.03190 -0.01960 0.42380 0.21548 -0.45964 20 1PZ 0.00958 -0.03760 0.20346 0.33536 -0.27223 21 6 C 1S 0.01801 0.02822 0.00338 -0.01657 -0.00150 22 1PX -0.03504 -0.16990 -0.00468 0.04438 -0.00366 23 1PY 0.00823 0.08148 -0.00377 -0.01271 0.00446 24 1PZ -0.00945 -0.14689 -0.00883 0.01822 0.02016 25 7 C 1S 0.00018 -0.01248 0.00405 0.00217 0.00089 26 1PX 0.00215 0.03857 -0.00729 -0.01412 -0.00061 27 1PY -0.00100 -0.01631 0.00162 0.00459 0.00099 28 1PZ 0.00983 0.03821 0.00259 -0.01753 -0.00392 29 8 C 1S -0.01339 0.00687 0.02061 -0.00200 0.02486 30 1PX -0.00248 -0.04709 -0.02910 -0.06159 -0.03955 31 1PY -0.00307 -0.00964 -0.01465 0.02472 -0.01768 32 1PZ 0.00078 -0.03469 -0.01715 -0.11517 -0.03002 33 9 H 1S 0.68844 0.26675 -0.01246 0.00920 -0.00263 34 10 H 1S 0.02214 -0.01158 0.57070 -0.54110 -0.00695 35 11 H 1S -0.05073 0.04204 -0.01434 -0.01581 0.00502 36 12 H 1S -0.00371 -0.00688 0.04498 0.03045 -0.05434 37 13 H 1S -0.00155 -0.00648 -0.00205 -0.00430 0.00214 38 14 H 1S 0.00974 -0.04187 -0.00621 0.00341 -0.00760 39 15 H 1S 0.00173 0.00935 -0.00130 0.00189 -0.00192 40 16 H 1S -0.00046 0.01096 0.00380 0.00052 0.00337 41 17 S 1S -0.02039 -0.07934 -0.00141 0.07379 0.00668 42 1PX -0.02663 -0.16108 0.00239 -0.00404 -0.00074 43 1PY 0.01581 -0.08032 -0.01362 0.05072 0.00081 44 1PZ -0.05696 -0.31093 0.01953 -0.09572 0.00256 45 1D 0 -0.00991 -0.00915 0.00556 -0.00081 0.00642 46 1D+1 -0.01553 -0.07048 0.00277 -0.00365 0.00301 47 1D-1 0.00922 -0.00955 -0.00091 -0.03299 -0.00337 48 1D+2 -0.00717 -0.02343 0.00165 -0.01682 0.00059 49 1D-2 -0.00129 -0.02900 -0.00278 0.01579 -0.00065 50 18 O 1S -0.00086 -0.00644 -0.00095 -0.00424 -0.00083 51 1PX 0.01227 0.06103 -0.00521 -0.01666 -0.00481 52 1PY -0.00929 0.02120 0.00938 -0.01001 0.00268 53 1PZ 0.02025 0.13787 -0.01447 0.07341 -0.00127 54 19 O 1S -0.00007 -0.03565 -0.00371 0.00783 0.00051 55 1PX -0.01301 -0.00999 -0.00247 0.06887 0.00675 56 1PY 0.01088 0.03681 0.00150 -0.05381 -0.00167 57 1PZ 0.00997 0.04174 -0.02321 0.11081 -0.00080 16 17 18 19 20 16 1PZ 0.96206 17 5 C 1S -0.17277 1.10465 18 1PX 0.32057 -0.01528 1.12409 19 1PY -0.23564 -0.06545 0.02238 1.06631 20 1PZ 0.17614 0.03472 0.07025 -0.03617 1.05874 21 6 C 1S -0.00725 0.29647 0.26159 0.02733 -0.43087 22 1PX 0.05019 -0.27195 0.22206 -0.05036 0.62362 23 1PY -0.03629 -0.00975 -0.14754 0.12791 -0.08751 24 1PZ 0.04602 0.41041 0.64953 -0.02717 -0.16091 25 7 C 1S -0.00086 0.01939 0.00405 0.00369 -0.03515 26 1PX -0.00930 -0.03458 -0.06705 0.00228 0.01393 27 1PY 0.00365 0.00335 0.03134 -0.00145 0.01612 28 1PZ -0.02166 -0.01685 -0.12530 0.01050 -0.06972 29 8 C 1S -0.02469 0.00293 0.00233 0.00010 0.00081 30 1PX -0.02746 -0.00379 0.01134 -0.00111 0.00815 31 1PY 0.03870 -0.00549 -0.00582 -0.00278 -0.00479 32 1PZ -0.08359 -0.00141 0.02633 -0.00070 0.01996 33 9 H 1S 0.02019 0.04518 -0.02074 0.05783 0.02264 34 10 H 1S 0.58648 -0.01909 0.00394 -0.02089 -0.01341 35 11 H 1S -0.00163 0.57364 -0.29144 -0.68485 0.26862 36 12 H 1S -0.02057 -0.02061 -0.01550 -0.00107 0.02347 37 13 H 1S -0.00139 -0.00690 -0.00271 -0.00345 0.01462 38 14 H 1S 0.01234 -0.00190 -0.00606 -0.00188 -0.00541 39 15 H 1S 0.00240 0.00448 0.00273 0.00259 -0.00590 40 16 H 1S -0.00507 -0.00092 0.00447 -0.00025 0.00488 41 17 S 1S 0.06502 -0.00191 0.00183 -0.00104 0.00452 42 1PX -0.01082 0.00227 0.05601 -0.00361 0.03882 43 1PY 0.06670 -0.00176 0.08229 -0.01513 0.06000 44 1PZ -0.10420 -0.00586 0.14347 -0.01019 0.13218 45 1D 0 -0.00865 0.00237 -0.01490 0.00250 -0.01424 46 1D+1 -0.00825 -0.00378 0.02729 -0.00315 0.02761 47 1D-1 -0.02872 0.00163 -0.00875 0.00159 -0.01159 48 1D+2 -0.01729 0.00208 0.01684 -0.00231 0.00855 49 1D-2 0.01769 0.00056 0.01225 -0.00192 0.00907 50 18 O 1S -0.00557 0.00147 0.00176 0.00062 -0.00175 51 1PX -0.01433 0.00369 -0.01763 0.00309 -0.02359 52 1PY -0.01852 0.00034 -0.04773 0.00678 -0.03270 53 1PZ 0.07584 0.00109 -0.08178 0.00625 -0.07008 54 19 O 1S 0.01320 -0.00107 0.06639 -0.00883 0.04818 55 1PX 0.06666 0.00410 0.04140 -0.00811 0.02906 56 1PY -0.04920 0.00115 -0.01048 0.00173 -0.00871 57 1PZ 0.11842 -0.01605 0.02937 -0.00792 0.03293 21 22 23 24 25 21 6 C 1S 1.12800 22 1PX 0.03860 0.85587 23 1PY -0.05939 0.02061 0.99626 24 1PZ -0.02310 -0.10048 0.08171 0.89699 25 7 C 1S -0.01924 -0.00524 -0.00333 0.01300 1.12360 26 1PX 0.01870 0.01972 0.02009 0.00131 0.05738 27 1PY 0.02634 -0.00875 0.01607 -0.01045 -0.00702 28 1PZ -0.01034 0.03291 -0.03535 0.02590 -0.03330 29 8 C 1S 0.01896 0.02368 0.02527 0.00053 -0.01892 30 1PX -0.01278 0.01537 -0.02309 0.01827 -0.01719 31 1PY -0.02485 -0.04066 -0.02744 -0.00536 0.00601 32 1PZ -0.00207 0.05311 -0.01186 0.03209 0.00465 33 9 H 1S 0.01125 -0.01259 0.00845 -0.00668 -0.00617 34 10 H 1S 0.04080 -0.01986 -0.00599 0.06064 0.00453 35 11 H 1S -0.01711 0.00823 -0.01197 -0.00288 -0.00505 36 12 H 1S 0.57204 0.16129 -0.65895 -0.41727 -0.00896 37 13 H 1S 0.05654 0.04037 0.06024 -0.02049 0.55482 38 14 H 1S 0.00486 -0.00011 0.00750 -0.00285 0.00063 39 15 H 1S -0.02019 -0.01085 -0.02120 0.00432 0.55697 40 16 H 1S -0.00763 -0.00691 -0.01155 0.00079 0.00696 41 17 S 1S 0.02113 -0.08523 0.03858 -0.07202 0.00298 42 1PX 0.00464 -0.01101 0.00062 -0.00518 0.00446 43 1PY -0.02252 -0.03277 0.01487 -0.01045 0.00344 44 1PZ -0.03015 0.07268 -0.02840 0.05659 0.00235 45 1D 0 0.00235 -0.00702 0.00542 -0.00576 -0.00086 46 1D+1 -0.00196 -0.00954 0.00835 -0.00856 0.00081 47 1D-1 -0.00326 0.04415 -0.02222 0.03332 -0.00185 48 1D+2 -0.00251 0.00158 -0.00329 0.00299 0.00135 49 1D-2 0.00026 -0.02257 0.01332 -0.01616 0.00027 50 18 O 1S 0.00078 0.00404 -0.00292 0.00438 0.00045 51 1PX -0.00194 0.02256 -0.01154 0.02053 -0.00052 52 1PY 0.00665 0.02009 -0.00984 0.01086 -0.00223 53 1PZ 0.01123 -0.03911 0.01663 -0.03043 -0.00149 54 19 O 1S -0.00137 -0.06189 0.03364 -0.04867 0.00378 55 1PX 0.06474 -0.19655 0.10838 -0.18839 0.00866 56 1PY -0.04084 0.13301 -0.04372 0.11004 -0.00070 57 1PZ 0.05667 -0.21538 0.10353 -0.15423 0.00929 26 27 28 29 30 26 1PX 1.03871 27 1PY 0.02436 1.14753 28 1PZ -0.00217 0.01668 1.01775 29 8 C 1S -0.00499 -0.01668 0.00165 1.12079 30 1PX -0.07314 0.01169 -0.11993 0.02808 1.11311 31 1PY 0.01314 -0.00937 0.03587 0.05684 -0.04307 32 1PZ -0.08704 0.05172 -0.20020 -0.01154 -0.02741 33 9 H 1S 0.00932 -0.00431 0.00004 -0.00962 0.00161 34 10 H 1S -0.00834 0.00184 -0.00422 -0.00647 0.01323 35 11 H 1S 0.01086 0.00038 0.00239 0.00477 -0.00637 36 12 H 1S 0.01305 -0.00866 0.01275 -0.00759 0.00413 37 13 H 1S 0.49432 0.62995 -0.11327 0.00138 0.00626 38 14 H 1S -0.00305 0.01121 0.00324 0.55576 0.68897 39 15 H 1S 0.24018 -0.71811 -0.28314 0.00654 0.00674 40 16 H 1S 0.00267 0.00514 -0.00230 0.55656 -0.29585 41 17 S 1S 0.01042 -0.00607 0.02910 0.00366 0.01702 42 1PX 0.00195 -0.00408 0.01960 0.00313 0.01110 43 1PY 0.01183 -0.00941 0.03619 0.00146 0.00742 44 1PZ -0.01308 0.00263 -0.01290 0.00427 0.04098 45 1D 0 0.00143 0.00033 -0.00066 0.00049 0.00508 46 1D+1 -0.00043 -0.00036 0.00150 0.00038 0.01074 47 1D-1 -0.00557 0.00384 -0.01608 -0.00117 -0.00099 48 1D+2 0.00149 -0.00143 0.00734 -0.00076 -0.00186 49 1D-2 0.00241 -0.00134 0.00509 0.00025 0.00230 50 18 O 1S -0.00034 -0.00012 0.00083 -0.00006 -0.00331 51 1PX -0.00437 0.00237 -0.01052 -0.00178 -0.02356 52 1PY -0.00730 0.00538 -0.02227 -0.00087 -0.00020 53 1PZ 0.00708 -0.00134 0.00620 -0.00125 -0.01748 54 19 O 1S 0.00382 -0.00444 0.02065 0.00137 0.00570 55 1PX 0.02641 -0.01525 0.07827 0.00292 0.01863 56 1PY -0.00054 0.00101 -0.00103 -0.00029 0.00275 57 1PZ 0.01655 -0.01219 0.05623 0.00358 -0.00488 31 32 33 34 35 31 1PY 1.06567 32 1PZ 0.02325 1.10121 33 9 H 1S 0.00953 0.00165 0.82859 34 10 H 1S 0.00607 0.00711 -0.01421 0.85344 35 11 H 1S -0.00393 -0.00488 -0.00952 -0.01246 0.82742 36 12 H 1S 0.01059 0.00178 0.00889 -0.01485 -0.01192 37 13 H 1S -0.01050 -0.00377 -0.00312 0.00059 0.01047 38 14 H 1S 0.04931 -0.41871 0.00487 0.01047 0.00082 39 15 H 1S 0.00071 -0.00150 0.00952 -0.00052 -0.00384 40 16 H 1S 0.68444 0.31139 0.01705 -0.00354 -0.00055 41 17 S 1S -0.01198 0.03437 -0.00092 0.00700 0.00837 42 1PX -0.00628 0.01917 -0.00117 0.00711 0.00132 43 1PY -0.00540 0.01609 0.01253 0.00596 -0.00081 44 1PZ -0.01596 0.06766 0.01313 0.01427 0.00291 45 1D 0 -0.00233 0.00900 -0.00079 -0.00159 0.00019 46 1D+1 -0.00350 0.01678 -0.00289 0.00126 0.00225 47 1D-1 0.00210 -0.00447 0.01001 -0.00025 -0.00364 48 1D+2 0.00239 -0.00561 -0.00463 0.00061 -0.00083 49 1D-2 -0.00137 0.00434 -0.00216 0.00208 0.00115 50 18 O 1S 0.00156 -0.00625 -0.00003 0.00051 -0.00087 51 1PX 0.01045 -0.04160 -0.00054 -0.00301 -0.00387 52 1PY 0.00096 -0.00155 -0.00507 -0.00444 -0.00024 53 1PZ 0.00552 -0.02687 -0.00387 -0.00211 0.00069 54 19 O 1S -0.00377 0.01146 0.00406 0.00413 0.00462 55 1PX -0.01119 0.03626 -0.01101 0.00275 0.01147 56 1PY -0.00042 0.00371 0.01464 -0.00136 -0.00715 57 1PZ -0.00462 -0.00051 -0.00030 0.00621 0.01702 36 37 38 39 40 36 12 H 1S 0.85486 37 13 H 1S 0.00190 0.83967 38 14 H 1S -0.00334 0.03855 0.83810 39 15 H 1S 0.01791 0.00391 -0.00154 0.84181 40 16 H 1S 0.00977 -0.00187 0.00806 0.00629 0.83867 41 17 S 1S 0.00612 -0.00080 -0.00239 0.00025 0.00132 42 1PX 0.00828 -0.00268 0.00194 0.00139 0.00163 43 1PY -0.02603 -0.00445 -0.00110 0.00153 0.00134 44 1PZ -0.00589 -0.00373 0.00047 0.00002 0.00138 45 1D 0 -0.00216 0.00096 -0.00068 -0.00041 0.00018 46 1D+1 -0.00468 -0.00047 0.00017 -0.00015 0.00017 47 1D-1 0.00618 0.00138 0.00150 -0.00053 -0.00030 48 1D+2 0.00021 -0.00103 0.00147 0.00069 -0.00009 49 1D-2 -0.00749 -0.00018 -0.00028 0.00005 0.00015 50 18 O 1S 0.00194 -0.00016 0.00090 0.00027 0.00003 51 1PX 0.00190 0.00058 0.00241 0.00041 -0.00082 52 1PY 0.00920 0.00257 0.00037 -0.00111 -0.00015 53 1PZ 0.00158 0.00220 -0.00169 -0.00058 -0.00059 54 19 O 1S -0.00320 -0.00225 -0.00080 0.00077 0.00007 55 1PX 0.00765 -0.00341 -0.00315 0.00233 0.00036 56 1PY -0.00724 0.00036 0.00098 -0.00021 -0.00025 57 1PZ -0.00370 -0.00496 -0.00381 0.00166 -0.00019 41 42 43 44 45 41 17 S 1S 1.87620 42 1PX 0.12421 0.78379 43 1PY 0.22280 0.05924 0.86204 44 1PZ -0.08119 -0.00713 -0.01609 0.82473 45 1D 0 0.07078 0.05971 0.09003 -0.00732 0.05997 46 1D+1 0.06501 0.05626 0.06483 -0.03883 0.01317 47 1D-1 -0.04748 -0.00992 -0.03889 -0.02831 -0.01188 48 1D+2 -0.07069 -0.10687 0.00623 0.03291 -0.03903 49 1D-2 0.12453 0.00048 0.07627 -0.01287 0.07774 50 18 O 1S 0.06778 -0.34651 0.00773 0.10620 -0.04697 51 1PX 0.17775 -0.59307 -0.05748 0.38421 -0.09442 52 1PY -0.10135 0.09179 0.53969 -0.05722 -0.07409 53 1PZ -0.02914 0.37006 -0.00331 0.47040 0.17449 54 19 O 1S 0.04463 0.15185 -0.29190 -0.06369 -0.04647 55 1PX -0.16761 0.22937 0.50826 0.14479 -0.00561 56 1PY 0.10102 0.39343 -0.38222 -0.21097 -0.13067 57 1PZ 0.05732 0.14633 -0.29886 0.50506 -0.15441 46 47 48 49 50 46 1D+1 0.09232 47 1D-1 -0.03890 0.03758 48 1D+2 -0.04244 0.00363 0.10778 49 1D-2 0.05701 -0.05209 -0.03330 0.16574 50 18 O 1S -0.05772 0.01615 0.07974 -0.04495 1.87575 51 1PX -0.23807 0.07342 0.21426 -0.16115 -0.24972 52 1PY -0.02219 0.11394 -0.09488 -0.33893 0.03295 53 1PZ -0.18030 0.04173 -0.15765 0.06851 0.07560 54 19 O 1S -0.03742 0.04909 -0.00705 -0.09145 0.04103 55 1PX -0.03345 -0.08777 0.26802 0.03254 0.05434 56 1PY -0.18571 0.12643 0.14018 -0.30093 0.09272 57 1PZ 0.12520 -0.10722 -0.04441 -0.13703 -0.00502 51 52 53 54 55 51 1PX 1.44270 52 1PY 0.08896 1.66678 53 1PZ 0.05141 -0.00534 1.64346 54 19 O 1S 0.05456 0.09877 -0.01587 1.88899 55 1PX 0.11432 -0.22675 -0.12171 0.10067 1.56520 56 1PY 0.11880 0.07466 -0.00825 -0.17366 0.17896 57 1PZ -0.10147 0.13106 -0.21997 -0.09091 -0.01251 56 57 56 1PY 1.57740 57 1PZ -0.03355 1.59256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10002 2 1PX 0.00000 0.96570 3 1PY 0.00000 0.00000 0.96930 4 1PZ 0.00000 0.00000 0.00000 0.97306 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08530 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.93229 7 1PY 0.00000 0.94338 8 1PZ 0.00000 0.00000 0.93959 9 3 C 1S 0.00000 0.00000 0.00000 1.12157 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06008 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07337 12 1PZ 0.00000 1.09467 13 4 C 1S 0.00000 0.00000 1.11122 14 1PX 0.00000 0.00000 0.00000 0.96946 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95410 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96206 17 5 C 1S 0.00000 1.10465 18 1PX 0.00000 0.00000 1.12409 19 1PY 0.00000 0.00000 0.00000 1.06631 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05874 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12800 22 1PX 0.00000 0.85587 23 1PY 0.00000 0.00000 0.99626 24 1PZ 0.00000 0.00000 0.00000 0.89699 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12360 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03871 27 1PY 0.00000 1.14753 28 1PZ 0.00000 0.00000 1.01775 29 8 C 1S 0.00000 0.00000 0.00000 1.12079 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11311 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06567 32 1PZ 0.00000 1.10121 33 9 H 1S 0.00000 0.00000 0.82859 34 10 H 1S 0.00000 0.00000 0.00000 0.85344 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85486 37 13 H 1S 0.00000 0.83967 38 14 H 1S 0.00000 0.00000 0.83810 39 15 H 1S 0.00000 0.00000 0.00000 0.84181 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83867 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 1.87620 42 1PX 0.00000 0.78379 43 1PY 0.00000 0.00000 0.86204 44 1PZ 0.00000 0.00000 0.00000 0.82473 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05997 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 0.09232 47 1D-1 0.00000 0.03758 48 1D+2 0.00000 0.00000 0.10778 49 1D-2 0.00000 0.00000 0.00000 0.16574 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87575 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 1.44270 52 1PY 0.00000 1.66678 53 1PZ 0.00000 0.00000 1.64346 54 19 O 1S 0.00000 0.00000 0.00000 1.88899 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56520 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 1.57740 57 1PZ 0.00000 1.59256 Gross orbital populations: 1 1 1 C 1S 1.10002 2 1PX 0.96570 3 1PY 0.96930 4 1PZ 0.97306 5 2 C 1S 1.08530 6 1PX 0.93229 7 1PY 0.94338 8 1PZ 0.93959 9 3 C 1S 1.12157 10 1PX 1.06008 11 1PY 1.07337 12 1PZ 1.09467 13 4 C 1S 1.11122 14 1PX 0.96946 15 1PY 0.95410 16 1PZ 0.96206 17 5 C 1S 1.10465 18 1PX 1.12409 19 1PY 1.06631 20 1PZ 1.05874 21 6 C 1S 1.12800 22 1PX 0.85587 23 1PY 0.99626 24 1PZ 0.89699 25 7 C 1S 1.12360 26 1PX 1.03871 27 1PY 1.14753 28 1PZ 1.01775 29 8 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06567 32 1PZ 1.10121 33 9 H 1S 0.82859 34 10 H 1S 0.85344 35 11 H 1S 0.82742 36 12 H 1S 0.85486 37 13 H 1S 0.83967 38 14 H 1S 0.83810 39 15 H 1S 0.84181 40 16 H 1S 0.83867 41 17 S 1S 1.87620 42 1PX 0.78379 43 1PY 0.86204 44 1PZ 0.82473 45 1D 0 0.05997 46 1D+1 0.09232 47 1D-1 0.03758 48 1D+2 0.10778 49 1D-2 0.16574 50 18 O 1S 1.87575 51 1PX 1.44270 52 1PY 1.66678 53 1PZ 1.64346 54 19 O 1S 1.88899 55 1PX 1.56520 56 1PY 1.57740 57 1PZ 1.59256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996834 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877118 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.327588 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828589 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853440 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838105 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624147 Mulliken charges: 1 1 C -0.008089 2 C 0.099438 3 C -0.349700 4 C 0.003166 5 C -0.353782 6 C 0.122882 7 C -0.327588 8 C -0.400776 9 H 0.171411 10 H 0.146560 11 H 0.172582 12 H 0.145136 13 H 0.160330 14 H 0.161895 15 H 0.158192 16 H 0.161327 17 S 1.189854 18 O -0.628689 19 O -0.624147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008089 2 C 0.099438 3 C -0.178289 4 C 0.149725 5 C -0.181201 6 C 0.268017 7 C -0.009066 8 C -0.077554 17 S 1.189854 18 O -0.628689 19 O -0.624147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4726 Y= 0.3389 Z= 0.0810 Tot= 2.4970 N-N= 3.477641571745D+02 E-N=-6.237559213965D+02 KE=-3.449015344414D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928022 2 O -1.109364 -1.039638 3 O -1.070091 -0.910582 4 O -1.018430 -1.022805 5 O -0.994986 -1.003380 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775783 9 O -0.749837 -0.639451 10 O -0.719559 -0.713602 11 O -0.636351 -0.628317 12 O -0.612124 -0.580060 13 O -0.603502 -0.608306 14 O -0.586169 -0.493953 15 O -0.547642 -0.401885 16 O -0.543861 -0.468356 17 O -0.528224 -0.520668 18 O -0.521174 -0.435084 19 O -0.514935 -0.520566 20 O -0.494116 -0.478168 21 O -0.473590 -0.384959 22 O -0.457188 -0.441296 23 O -0.444292 -0.383668 24 O -0.437595 -0.394300 25 O -0.426626 -0.333408 26 O -0.405888 -0.387265 27 O -0.375550 -0.363661 28 O -0.350535 -0.278894 29 O -0.314144 -0.337437 30 V -0.032857 -0.297180 31 V -0.015023 -0.161505 32 V 0.014972 -0.156403 33 V 0.024362 -0.268625 34 V 0.047548 -0.207680 35 V 0.079101 -0.202454 36 V 0.097068 -0.080006 37 V 0.130781 -0.220406 38 V 0.134652 -0.223534 39 V 0.148246 -0.239203 40 V 0.163242 -0.183416 41 V 0.169337 -0.213331 42 V 0.184622 -0.243098 43 V 0.193210 -0.210247 44 V 0.202726 -0.185520 45 V 0.207500 -0.241331 46 V 0.209043 -0.240912 47 V 0.211133 -0.227792 48 V 0.215972 -0.239459 49 V 0.219401 -0.240659 50 V 0.221917 -0.234875 51 V 0.226231 -0.247094 52 V 0.233681 -0.249050 53 V 0.269964 -0.070478 54 V 0.280096 -0.125985 55 V 0.285782 -0.105895 56 V 0.291391 -0.109247 57 V 0.322455 -0.042689 Total kinetic energy from orbitals=-3.449015344414D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.5567883107, -0.3510430361,0.2121620887|C,-1.0410454862,0.9162098009,-0.372755902|C ,0.2011040687,0.7851010092,-1.1626116553|C,0.5415173623,-0.4339962004, -1.7322897952|C,0.0844732961,-1.6346447232,-1.1461884389|C,-0.69627377 59,-1.5467259092,-0.0013315417|C,-2.7180868018,-0.4543136014,0.8724446 39|C,-1.6469821383,2.1021811003,-0.2126015297|H,0.6247644472,1.7091284 813,-1.5607565836|H,1.261247193,-0.4790465754,-2.5522582013|H,0.459252 1243,-2.5905804231,-1.4981938015|H,-0.9028170091,-2.4261332227,0.61139 89019|H,-3.3910735562,0.3770174209,1.0302927924|H,-2.5569961539,2.2379 214304,0.351612685|H,-3.0800831689,-1.3786196779,1.3000123308|H,-1.280 2804576,3.0201946711,-0.6457738833|S,1.4208545622,0.3740482964,0.74956 99783|O,2.7759093865,0.457512017,0.301405737|O,0.6660784185,-0.8149438 58,1.1760421793||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD= 5.055e-009|RMSF=4.604e-006|Dipole=-0.9713468,0.1456481,-0.019282|PG=C0 1 [X(C8H8O2S1)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:03:07 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5567883107,-0.3510430361,0.2121620887 C,0,-1.0410454862,0.9162098009,-0.372755902 C,0,0.2011040687,0.7851010092,-1.1626116553 C,0,0.5415173623,-0.4339962004,-1.7322897952 C,0,0.0844732961,-1.6346447232,-1.1461884389 C,0,-0.6962737759,-1.5467259092,-0.0013315417 C,0,-2.7180868018,-0.4543136014,0.872444639 C,0,-1.6469821383,2.1021811003,-0.2126015297 H,0,0.6247644472,1.7091284813,-1.5607565836 H,0,1.261247193,-0.4790465754,-2.5522582013 H,0,0.4592521243,-2.5905804231,-1.4981938015 H,0,-0.9028170091,-2.4261332227,0.6113989019 H,0,-3.3910735562,0.3770174209,1.0302927924 H,0,-2.5569961539,2.2379214304,0.351612685 H,0,-3.0800831689,-1.3786196779,1.3000123308 H,0,-1.2802804576,3.0201946711,-0.6457738833 S,0,1.4208545622,0.3740482964,0.7495699783 O,0,2.7759093865,0.457512017,0.301405737 O,0,0.6660784185,-0.814943858,1.1760421793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3399 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.388 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4121 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.092 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0915 calculate D2E/DX2 analytically ! ! R13 R(6,19) 1.9436 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.3001 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0402 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.6518 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.2059 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3315 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.4619 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2262 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.488 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.9033 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.8056 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.4027 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.336 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.0591 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.1633 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.1511 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.6153 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.2102 calculate D2E/DX2 analytically ! ! A18 A(1,6,19) 90.9107 calculate D2E/DX2 analytically ! ! A19 A(5,6,12) 121.2131 calculate D2E/DX2 analytically ! ! A20 A(5,6,19) 97.4218 calculate D2E/DX2 analytically ! ! A21 A(12,6,19) 95.5045 calculate D2E/DX2 analytically ! ! A22 A(1,7,13) 123.5169 calculate D2E/DX2 analytically ! ! A23 A(1,7,15) 123.4456 calculate D2E/DX2 analytically ! ! A24 A(13,7,15) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(2,8,16) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(14,8,16) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6223 calculate D2E/DX2 analytically ! ! A29 A(6,19,17) 119.2217 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.1801 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -176.1153 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -174.7947 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 4.9099 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -30.6357 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 165.0981 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,19) 68.4341 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 148.3768 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -15.8894 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,19) -112.5534 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,13) 0.6533 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,15) -179.5255 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,13) -178.2693 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,15) 1.5519 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 23.6591 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -177.115 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -156.0516 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 3.1742 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -0.0274 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) -179.2666 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,14) 179.6593 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,16) 0.4202 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -26.8899 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 160.9062 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 174.592 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,10) 2.3881 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,6) -0.2362 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,11) -171.2683 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 172.0511 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 1.019 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3356 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -167.0426 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,19) -65.9708 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,1) -159.7252 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,12) 3.8966 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,19) 104.9684 calculate D2E/DX2 analytically ! ! D37 D(1,6,19,17) -68.5776 calculate D2E/DX2 analytically ! ! D38 D(5,6,19,17) 51.4544 calculate D2E/DX2 analytically ! ! D39 D(12,6,19,17) 173.9731 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,6) -106.3299 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 -1.556788 -0.351043 0.212162 2 6 0 -1.041045 0.916210 -0.372756 3 6 0 0.201104 0.785101 -1.162612 4 6 0 0.541517 -0.433996 -1.732290 5 6 0 0.084473 -1.634645 -1.146188 6 6 0 -0.696274 -1.546726 -0.001332 7 6 0 -2.718087 -0.454314 0.872445 8 6 0 -1.646982 2.102181 -0.212602 9 1 0 0.624764 1.709128 -1.560757 10 1 0 1.261247 -0.479047 -2.552258 11 1 0 0.459252 -2.590580 -1.498194 12 1 0 -0.902817 -2.426133 0.611399 13 1 0 -3.391074 0.377017 1.030293 14 1 0 -2.556996 2.237921 0.351613 15 1 0 -3.080083 -1.378620 1.300012 16 1 0 -1.280280 3.020195 -0.645774 17 16 0 1.420855 0.374048 0.749570 18 8 0 2.775909 0.457512 0.301406 19 8 0 0.666078 -0.814944 1.176042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.504199 1.477835 0.000000 4 C 2.861933 2.485135 1.388025 0.000000 5 C 2.487265 2.893415 2.422611 1.412077 0.000000 6 C 1.488530 2.514533 2.755227 2.401356 1.388522 7 C 1.339870 2.498265 3.768193 4.172538 3.649987 8 C 2.491359 1.341394 2.460212 3.678475 4.222960 9 H 3.485214 2.194308 1.091712 2.151589 3.412419 10 H 3.949649 3.463744 2.157102 1.091966 2.167311 11 H 3.464861 3.976818 3.402129 2.170812 1.085440 12 H 2.212028 3.486965 3.831159 3.398174 2.165712 13 H 2.136355 2.789607 4.228369 4.873898 4.567634 14 H 2.778956 2.137695 3.465643 4.591577 4.921132 15 H 2.135359 3.496008 4.638146 4.816966 4.007975 16 H 3.489664 2.135070 2.730799 4.053504 4.876525 17 S 3.111418 2.759439 2.305037 2.754233 3.068332 18 O 4.408401 3.903081 2.979981 3.150113 3.703576 19 O 2.466861 2.882697 2.871523 2.935819 2.530401 6 7 8 9 10 6 C 0.000000 7 C 2.458572 0.000000 8 C 3.776639 2.976618 0.000000 9 H 3.844156 4.666434 2.670739 0.000000 10 H 3.388075 5.250171 4.538119 2.485215 0.000000 11 H 2.159970 4.503226 5.301979 4.303348 2.492554 12 H 1.091538 2.692846 4.662445 4.914484 4.299191 13 H 3.467994 1.081175 2.750060 4.961352 5.933937 14 H 4.232070 2.746879 1.079300 3.749717 5.513018 15 H 2.721085 1.080832 4.056816 5.607502 5.873361 16 H 4.648993 4.055180 1.079286 2.487023 4.726387 17 S 2.955581 4.222809 3.650183 2.784566 3.413988 18 O 4.020532 5.598348 4.746695 3.108314 3.363739 19 O 1.943635 3.416841 3.973437 3.723267 3.790419 11 12 13 14 15 11 H 0.000000 12 H 2.516477 0.000000 13 H 5.479497 3.771544 0.000000 14 H 5.986148 4.955523 2.149245 0.000000 15 H 4.671798 2.512362 1.803254 3.775242 0.000000 16 H 5.935772 5.602272 3.775054 1.799093 5.135654 17 S 3.842674 3.641368 4.820111 4.410860 4.861406 18 O 4.230405 4.684499 6.210429 5.622478 6.217817 19 O 3.216706 2.318660 4.231134 4.515294 3.790360 16 17 18 19 16 H 0.000000 17 S 4.030534 0.000000 18 O 4.890518 1.429682 0.000000 19 O 4.670719 1.471485 2.614483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559963 -0.376505 -0.179716 2 6 0 1.051814 0.913811 0.359654 3 6 0 -0.205168 0.821976 1.131378 4 6 0 -0.571802 -0.375558 1.729797 5 6 0 -0.121407 -1.598563 1.186322 6 6 0 0.679683 -1.554062 0.053067 7 6 0 2.730718 -0.514121 -0.816619 8 6 0 1.676543 2.086562 0.176064 9 1 0 -0.622801 1.762629 1.495505 10 1 0 -1.305818 -0.387402 2.538171 11 1 0 -0.515122 -2.538902 1.559055 12 1 0 0.884483 -2.453452 -0.530553 13 1 0 3.417589 0.303350 -0.986583 14 1 0 2.597724 2.193927 -0.376013 15 1 0 3.087195 -1.455089 -1.211209 16 1 0 1.315182 3.021464 0.576354 17 16 0 -1.397982 0.371988 -0.789012 18 8 0 -2.759139 0.486237 -0.366886 19 8 0 -0.652460 -0.838683 -1.168140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588209 0.9422336 0.8590236 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.947902567093 -0.711491504066 -0.339613515838 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 1.987640888884 1.726852083572 0.679647153263 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.387711421825 1.553309331524 2.137995451884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.080549431802 -0.709701673330 3.268842266941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.229425685255 -3.020845707440 2.241824491999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 1.284414108004 -2.936752497171 0.100281696849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 5.160309578753 -0.971548740996 -1.543186082286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.168207989383 3.943030077446 0.332711971656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.176923782946 3.330886210538 2.826095563276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -2.467639239485 -0.732083003073 4.796447749971 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -0.973440354954 -4.797829963900 2.946186859329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.671429863969 -4.636351935741 -1.002599503273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.458306827160 0.573248220931 -1.864372344483 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 4.908986095414 4.145920512227 -0.710561670051 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 5.833952617211 -2.749720327706 -2.288852842974 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 2.485333777271 5.709739835518 1.089151331179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 -2.641802889459 0.702956142741 -1.491017112810 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 -5.214016479395 0.918854992390 -0.693314656760 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 -1.232969912070 -1.584881998625 -2.207465586342 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 347.7641571745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\ALT Xylylene SO2- Product 1 EXO\hnt14_ALTEXOtsPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061679600E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.07717 -0.33121 -0.20276 -0.31859 0.28879 2 1PX -0.03659 0.05967 -0.00519 -0.13757 0.07030 3 1PY 0.00483 -0.00399 -0.01203 -0.08998 -0.19272 4 1PZ 0.01454 -0.03318 -0.02214 0.06774 -0.07197 5 2 C 1S 0.09589 -0.31215 -0.20572 -0.29256 -0.33516 6 1PX -0.03572 0.02283 -0.00693 -0.14014 0.05899 7 1PY -0.02633 0.06634 0.01799 -0.06306 -0.17929 8 1PZ 0.00354 -0.00080 -0.00965 0.08623 -0.06567 9 3 C 1S 0.14402 -0.26339 -0.17427 0.14105 -0.34807 10 1PX -0.01457 -0.06249 -0.03114 -0.09305 -0.05651 11 1PY -0.04762 0.08562 0.03550 -0.13502 -0.03348 12 1PZ -0.03496 0.02211 -0.00341 0.08531 0.01379 13 4 C 1S 0.13046 -0.26546 -0.16750 0.38708 -0.13408 14 1PX 0.01133 -0.06620 -0.03452 0.02424 -0.00241 15 1PY 0.01379 0.00095 -0.01110 -0.04454 -0.13034 16 1PZ -0.05634 0.08340 0.03588 -0.05445 0.00745 17 5 C 1S 0.10121 -0.27313 -0.14405 0.35312 0.16290 18 1PX -0.00171 -0.03621 -0.02180 -0.02676 0.07559 19 1PY 0.04797 -0.09255 -0.04756 0.08848 -0.04917 20 1PZ -0.02356 0.05762 0.00840 0.00736 -0.09755 21 6 C 1S 0.08925 -0.31020 -0.14159 0.10934 0.37108 22 1PX -0.02673 0.01369 -0.03191 -0.12448 0.05112 23 1PY 0.03928 -0.09045 -0.02805 -0.04169 0.01022 24 1PZ 0.01721 -0.04568 -0.04843 0.11698 -0.00385 25 7 C 1S 0.01832 -0.14985 -0.12291 -0.34721 0.30609 26 1PX -0.01550 0.07822 0.04868 0.08864 -0.09071 27 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 28 1PZ 0.00751 -0.04284 -0.03232 -0.05186 0.03914 29 8 C 1S 0.02724 -0.13588 -0.11834 -0.31357 -0.33671 30 1PX -0.01406 0.03616 0.02341 0.02109 0.08535 31 1PY -0.01845 0.07560 0.05403 0.10386 0.07289 32 1PZ 0.00298 -0.00848 -0.00912 0.00721 -0.03917 33 9 H 1S 0.04678 -0.07389 -0.06400 0.03667 -0.16196 34 10 H 1S 0.03843 -0.07347 -0.05426 0.14773 -0.05682 35 11 H 1S 0.02615 -0.07595 -0.04270 0.13014 0.06585 36 12 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 37 13 H 1S 0.00557 -0.05134 -0.04642 -0.15121 0.08967 38 14 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 39 15 H 1S 0.00530 -0.04992 -0.04145 -0.11961 0.14042 40 16 H 1S 0.00968 -0.04319 -0.04043 -0.10477 -0.14793 41 17 S 1S 0.60943 0.10619 0.10002 -0.04457 -0.02019 42 1PX -0.12715 -0.26908 0.26938 0.00180 -0.05263 43 1PY -0.16398 0.07769 -0.24163 0.01686 -0.02017 44 1PZ 0.06220 0.02621 -0.14679 0.04497 -0.02511 45 1D 0 -0.04558 -0.01299 -0.01207 0.00824 -0.00665 46 1D+1 -0.04295 -0.02581 0.00206 0.00744 -0.00662 47 1D-1 0.02213 -0.00052 0.02332 -0.00652 -0.00421 48 1D+2 0.03779 0.04198 -0.05626 -0.00152 0.00713 49 1D-2 -0.05142 0.00478 -0.04213 0.00734 -0.00320 50 18 O 1S 0.46269 0.40690 -0.38585 -0.02776 0.07631 51 1PX 0.25081 0.14056 -0.09902 -0.01003 0.00910 52 1PY -0.04850 -0.00709 -0.02095 0.00249 -0.00684 53 1PZ -0.07110 -0.05442 0.01867 0.01520 -0.01369 54 19 O 1S 0.38061 -0.21639 0.61726 -0.07580 0.03553 55 1PX -0.12130 -0.03939 -0.10596 0.01915 0.03751 56 1PY 0.16582 -0.03562 0.17023 -0.03687 -0.03340 57 1PZ 0.08652 -0.05816 0.03295 0.02404 0.02382 6 7 8 9 10 O O O O O Eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 1 1 C 1S 0.11433 -0.15251 -0.23520 -0.09449 0.19070 2 1PX 0.19107 0.21736 0.07343 0.05183 -0.08651 3 1PY 0.01448 0.05180 -0.27497 -0.00484 -0.16361 4 1PZ -0.09953 -0.09088 -0.11061 -0.01140 -0.00702 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01159 -0.20530 6 1PX -0.08549 0.19025 -0.12504 -0.08293 0.15204 7 1PY -0.14357 0.18822 0.25554 0.04220 -0.01519 8 1PZ 0.03764 -0.06497 0.12044 0.01198 -0.10741 9 3 C 1S 0.27439 -0.24973 0.27639 0.03127 -0.13711 10 1PX -0.11085 -0.08292 -0.11752 -0.00704 -0.19287 11 1PY -0.09735 -0.06289 0.14265 0.07563 -0.14518 12 1PZ 0.10495 0.08883 0.10142 -0.12675 0.12195 13 4 C 1S 0.29102 0.27480 -0.05392 -0.15731 0.20193 14 1PX -0.03889 -0.05561 -0.02953 0.02268 -0.10864 15 1PY 0.18126 -0.22787 0.22440 -0.04582 0.08966 16 1PZ 0.02151 0.06792 -0.00056 -0.07957 0.08438 17 5 C 1S -0.25400 0.31616 -0.10320 0.12720 -0.23286 18 1PX -0.10198 -0.13682 0.08778 0.03483 0.00722 19 1PY 0.12113 0.02041 -0.09788 -0.09386 0.15079 20 1PZ 0.15135 0.15803 -0.14986 -0.04464 0.01535 21 6 C 1S -0.33718 -0.19081 0.25699 0.01064 0.12450 22 1PX 0.09978 -0.10035 0.00878 -0.02733 0.19029 23 1PY 0.07611 -0.08588 -0.18248 -0.07815 0.11418 24 1PZ -0.08854 0.09588 -0.09867 0.12715 -0.14080 25 7 C 1S 0.36804 0.26026 0.17629 0.10778 -0.22132 26 1PX -0.01916 0.08248 0.11020 0.07725 -0.20029 27 1PY 0.00186 0.03997 -0.12432 -0.01263 -0.03573 28 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08851 29 8 C 1S -0.31827 0.32233 0.18888 -0.03279 0.23913 30 1PX 0.02457 0.07424 -0.01265 -0.03136 0.14369 31 1PY 0.02426 0.04529 0.17895 0.01055 0.16594 32 1PZ -0.00798 -0.03195 0.03871 0.00528 -0.06507 33 9 H 1S 0.11842 -0.10622 0.24488 0.03031 -0.06848 34 10 H 1S 0.15103 0.17472 -0.01379 -0.11610 0.17400 35 11 H 1S -0.12286 0.19090 -0.04571 0.08857 -0.18386 36 12 H 1S -0.14888 -0.08232 0.24117 -0.00357 0.06487 37 13 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 38 14 H 1S -0.12579 0.20263 0.08858 -0.02814 0.20767 39 15 H 1S 0.16220 0.12232 0.18648 0.08055 -0.14873 40 16 H 1S -0.14102 0.15068 0.19036 -0.00353 0.15956 41 17 S 1S 0.03620 -0.02964 -0.05054 0.48302 0.18343 42 1PX 0.03571 -0.03718 -0.00155 0.07597 0.00604 43 1PY 0.00525 -0.05085 0.02052 0.04411 0.00632 44 1PZ 0.02392 -0.05018 0.04850 0.00853 -0.00186 45 1D 0 0.00806 -0.00297 0.00463 0.00743 0.00293 46 1D+1 0.00347 -0.00692 0.00344 0.00859 -0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00902 -0.00030 -0.01231 0.00127 49 1D-2 0.00057 -0.00460 0.00454 0.00297 -0.00176 50 18 O 1S -0.07646 0.00482 0.03300 -0.46371 -0.18798 51 1PX 0.00414 -0.01110 -0.01151 0.22389 0.10927 52 1PY 0.00240 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01257 -0.01124 0.02396 -0.05705 -0.02905 54 19 O 1S -0.03826 0.04950 0.10113 -0.46680 -0.17061 55 1PX -0.03850 -0.07468 0.06051 -0.15653 -0.00896 56 1PY 0.04800 0.00619 -0.09048 0.24145 0.09268 57 1PZ -0.03252 -0.03577 0.01853 0.06522 0.03340 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S -0.10337 -0.06991 0.18692 0.04999 0.00996 2 1PX -0.12875 0.01813 0.19211 -0.06236 0.10237 3 1PY 0.02651 0.31614 0.04841 0.01711 0.00393 4 1PZ 0.08541 0.01134 -0.01159 -0.18025 -0.00395 5 2 C 1S -0.09974 0.02633 -0.20384 -0.05281 -0.00965 6 1PX -0.05170 0.22607 -0.00366 -0.13469 0.01240 7 1PY -0.13609 -0.09887 -0.15463 -0.00289 -0.00247 8 1PZ 0.01242 -0.17701 0.01700 -0.14163 0.10042 9 3 C 1S -0.02102 0.01759 0.19871 -0.00594 0.02200 10 1PX 0.04027 -0.23080 -0.13744 -0.13693 0.08569 11 1PY -0.28381 -0.08690 0.15128 0.12916 -0.05508 12 1PZ -0.06881 0.11487 0.11212 -0.24819 0.05036 13 4 C 1S -0.03603 0.01092 -0.17095 -0.06870 0.00834 14 1PX 0.21680 -0.13297 0.10663 -0.15187 0.15647 15 1PY 0.05257 0.25663 0.10041 -0.18465 -0.02353 16 1PZ -0.29298 0.01506 -0.11509 -0.09943 -0.09067 17 5 C 1S -0.05228 -0.06461 0.17647 0.04286 0.02843 18 1PX 0.12412 0.04542 0.05918 -0.27180 0.00263 19 1PY 0.30011 -0.15689 -0.19119 -0.01467 0.09606 20 1PZ -0.18097 -0.22287 -0.01411 0.05146 0.02313 21 6 C 1S -0.01958 0.09425 -0.12935 -0.10209 -0.04285 22 1PX -0.13304 -0.20467 -0.04225 -0.13317 -0.05154 23 1PY 0.20437 -0.23605 0.06839 0.13850 -0.00178 24 1PZ 0.13773 -0.01716 0.23058 -0.21469 -0.02402 25 7 C 1S 0.08661 -0.01815 -0.04833 0.00248 0.00424 26 1PX 0.24744 0.10956 -0.25772 -0.10770 -0.07005 27 1PY 0.03872 0.31737 0.16779 0.01316 0.04039 28 1PZ -0.11408 -0.00915 0.20692 -0.04931 0.07090 29 8 C 1S 0.09136 -0.04693 0.03384 0.00581 -0.00102 30 1PX 0.17097 0.19044 0.18138 -0.03860 -0.00443 31 1PY 0.19105 -0.22794 0.26184 0.11646 0.03608 32 1PZ -0.06950 -0.16655 -0.04592 -0.06552 0.06936 33 9 H 1S -0.18851 0.03493 0.24722 0.05808 -0.03004 34 10 H 1S -0.25732 0.07064 -0.19346 -0.01353 -0.12137 35 11 H 1S -0.25815 -0.00504 0.17975 0.10782 -0.03731 36 12 H 1S -0.18364 0.15491 -0.20177 -0.06602 -0.01288 37 13 H 1S 0.18336 0.20044 -0.06810 -0.03354 -0.01871 38 14 H 1S 0.18205 0.12991 0.15271 0.01090 -0.02449 39 15 H 1S 0.09853 -0.15636 -0.23351 -0.02043 -0.05796 40 16 H 1S 0.09571 -0.22943 0.12363 0.06463 0.03879 41 17 S 1S -0.04480 0.02691 -0.06442 0.04708 0.02764 42 1PX 0.04500 -0.01622 0.01317 0.13919 -0.32970 43 1PY -0.02535 0.01397 -0.03442 0.16474 0.18622 44 1PZ 0.08928 0.11886 -0.03176 0.37485 -0.03904 45 1D 0 -0.00048 0.00586 0.00422 0.01050 -0.00124 46 1D+1 0.00697 0.00234 -0.00041 -0.00454 -0.00197 47 1D-1 -0.01288 -0.01430 0.01518 -0.03002 -0.01068 48 1D+2 0.00107 0.00136 -0.01900 0.02440 0.05890 49 1D-2 -0.00368 0.00881 -0.00337 -0.00579 0.03262 50 18 O 1S 0.05702 -0.07683 0.07431 -0.02912 -0.33212 51 1PX -0.03922 0.09275 -0.09431 0.14361 0.45354 52 1PY -0.01047 -0.00731 -0.00010 0.10522 0.06822 53 1PZ 0.05968 0.04837 0.02202 0.24996 -0.28067 54 19 O 1S -0.02231 0.02096 0.01657 0.08212 0.25919 55 1PX 0.04840 0.04890 -0.10781 0.35967 0.10640 56 1PY 0.00074 -0.11722 0.04661 -0.12866 -0.44958 57 1PZ 0.12385 0.10722 -0.06731 0.28538 -0.21349 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 1 1 C 1S -0.02459 0.02875 -0.07793 -0.00651 0.04391 2 1PX 0.28649 -0.10851 0.15777 0.12177 0.02607 3 1PY -0.06489 -0.10044 -0.03856 0.05879 0.11788 4 1PZ -0.11771 0.08711 -0.18289 -0.08084 0.07483 5 2 C 1S -0.01058 -0.04799 -0.03313 -0.04107 0.04610 6 1PX 0.12799 0.17913 0.06587 -0.10304 0.08191 7 1PY 0.27210 0.16228 0.21254 0.05918 -0.08448 8 1PZ 0.01756 -0.09127 -0.10239 0.04507 -0.01962 9 3 C 1S -0.03439 -0.06152 0.02826 -0.07225 -0.08707 10 1PX -0.07739 -0.21602 -0.10959 0.07344 -0.03745 11 1PY -0.09727 0.37083 -0.15706 0.03659 -0.28052 12 1PZ 0.03841 0.14276 0.00402 -0.05821 0.05394 13 4 C 1S 0.01959 -0.02958 0.03581 0.06212 0.00076 14 1PX 0.05696 -0.10384 0.16383 -0.04347 -0.13687 15 1PY 0.02879 -0.10246 0.04088 -0.09809 0.33608 16 1PZ -0.18672 0.13971 -0.23074 0.07259 0.11163 17 5 C 1S 0.00160 0.04564 0.04400 -0.04626 -0.00805 18 1PX 0.01793 0.18591 0.02099 0.06421 0.13066 19 1PY 0.16142 0.18993 0.10879 0.18228 -0.31300 20 1PZ -0.15014 -0.16344 -0.00475 -0.10079 -0.19560 21 6 C 1S -0.02771 0.05372 -0.02171 0.08925 -0.05843 22 1PX -0.11914 -0.07941 -0.02068 -0.07232 -0.14875 23 1PY -0.04977 0.35219 -0.11326 -0.08444 0.02902 24 1PZ 0.06484 0.27602 -0.00854 -0.00063 0.21462 25 7 C 1S 0.00956 0.01146 -0.00634 0.03471 0.03104 26 1PX -0.26265 0.11226 -0.19404 -0.02281 -0.02244 27 1PY -0.07604 -0.02651 -0.07404 0.50515 -0.22500 28 1PZ 0.14352 -0.03228 0.02712 0.10722 0.00594 29 8 C 1S 0.00806 -0.01149 0.02047 -0.03596 0.02598 30 1PX -0.20071 -0.08110 -0.00473 -0.29587 -0.23049 31 1PY -0.20164 -0.20164 -0.24702 0.21333 0.16063 32 1PZ 0.11675 0.00765 -0.10490 0.20591 0.20223 33 9 H 1S -0.05107 0.28633 -0.05475 -0.04174 -0.19690 34 10 H 1S -0.11855 0.11304 -0.19427 0.09816 0.13395 35 11 H 1S -0.13702 -0.17905 -0.05164 -0.18175 0.11095 36 12 H 1S -0.02998 -0.30707 0.05819 0.08030 -0.16101 37 13 H 1S -0.18068 0.04711 -0.13332 0.25358 -0.13949 38 14 H 1S -0.18194 -0.07462 0.01968 -0.23977 -0.20810 39 15 H 1S -0.05177 0.04938 -0.01142 -0.33563 0.15497 40 16 H 1S -0.04629 -0.10207 -0.17287 0.23812 0.22669 41 17 S 1S -0.08384 0.00284 0.10270 0.04548 0.01759 42 1PX -0.05166 -0.02273 0.18423 0.07600 0.04468 43 1PY -0.26135 0.09154 0.29521 0.06932 0.12617 44 1PZ 0.22085 -0.02565 -0.15111 -0.07980 0.05251 45 1D 0 0.00458 -0.00826 0.00581 -0.00754 0.00091 46 1D+1 0.00502 -0.01032 -0.00524 0.00600 -0.02156 47 1D-1 -0.02488 0.00604 0.03028 0.00415 0.00906 48 1D+2 -0.04148 0.01006 0.01763 0.00295 0.00733 49 1D-2 0.03846 -0.02298 -0.06942 -0.02534 -0.04158 50 18 O 1S -0.02667 -0.03047 0.11474 0.05545 -0.00253 51 1PX 0.02008 0.06214 -0.13242 -0.08932 0.07647 52 1PY -0.26611 0.11164 0.40075 0.11161 0.21152 53 1PZ 0.18397 -0.03847 -0.05284 -0.04788 0.08931 54 19 O 1S -0.06364 0.05264 0.02825 -0.03304 0.05504 55 1PX -0.22426 0.07822 0.23841 0.07233 0.09805 56 1PY -0.13545 0.00691 0.23938 0.11089 0.02664 57 1PZ 0.27261 -0.00756 -0.20854 0.00310 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 1 1 C 1S -0.03134 0.05274 -0.03862 0.04118 -0.02719 2 1PX 0.14688 -0.22129 0.10178 0.01009 0.06749 3 1PY -0.13919 -0.14698 -0.21142 0.20082 0.22957 4 1PZ 0.24745 0.04125 -0.00753 0.22765 -0.02706 5 2 C 1S -0.00349 -0.06103 -0.02316 0.01050 0.01264 6 1PX 0.05324 0.22188 0.00728 0.30713 0.14578 7 1PY 0.01718 0.13859 0.11374 -0.20493 -0.14903 8 1PZ 0.22574 -0.05518 0.34613 0.08143 0.10393 9 3 C 1S -0.02550 -0.01040 0.01148 -0.02920 -0.02887 10 1PX 0.11621 -0.19259 0.28647 -0.12629 0.08764 11 1PY 0.00857 -0.15038 -0.05490 0.13173 0.13117 12 1PZ -0.01421 0.23240 0.11792 0.18623 0.19450 13 4 C 1S 0.00335 -0.02448 -0.01579 -0.00671 0.00552 14 1PX 0.09084 0.17832 0.05471 0.09649 0.15388 15 1PY -0.05899 0.15370 0.09923 -0.12716 -0.08297 16 1PZ 0.11427 -0.17850 0.17028 -0.11666 0.10193 17 5 C 1S -0.01659 0.03309 -0.01373 -0.00817 0.02314 18 1PX 0.16427 -0.11135 -0.03267 -0.17033 0.08424 19 1PY 0.01769 -0.17167 -0.15083 0.14028 0.12224 20 1PZ 0.17268 0.23345 -0.01226 0.07370 0.00267 21 6 C 1S 0.01862 0.00831 -0.01039 -0.01933 -0.02812 22 1PX 0.22930 0.22326 -0.09535 -0.02495 -0.14674 23 1PY -0.07382 0.19454 0.17701 -0.14001 -0.15680 24 1PZ 0.09930 -0.14949 -0.05787 -0.18026 -0.01836 25 7 C 1S -0.01280 -0.03016 0.01879 -0.02451 0.00803 26 1PX 0.11733 0.18498 -0.04001 0.12665 -0.06960 27 1PY 0.06080 0.20053 0.07735 -0.14502 -0.12034 28 1PZ 0.20553 -0.08171 0.10994 0.05922 -0.02999 29 8 C 1S -0.00366 0.03443 0.00679 -0.01291 -0.02262 30 1PX 0.14820 -0.21689 0.21825 0.02451 0.09524 31 1PY -0.07691 -0.10014 -0.14759 0.07606 0.06305 32 1PZ 0.07573 0.16216 0.10294 0.25381 0.14618 33 9 H 1S -0.04348 0.01117 -0.09551 0.17319 0.10492 34 10 H 1S 0.02466 -0.22901 0.06626 -0.13653 -0.01964 35 11 H 1S -0.02146 0.23325 0.10509 -0.03239 -0.09925 36 12 H 1S 0.04743 -0.03021 -0.12598 0.17296 0.08592 37 13 H 1S 0.06709 0.19851 0.03567 -0.05649 -0.10907 38 14 H 1S 0.06476 -0.18832 0.10594 -0.09897 -0.01210 39 15 H 1S -0.07606 -0.08551 -0.09461 0.11514 0.08896 40 16 H 1S -0.07163 0.05589 -0.13228 0.12503 0.05574 41 17 S 1S -0.00035 -0.02419 -0.00770 0.01854 -0.01463 42 1PX 0.08397 -0.00691 0.01350 0.00767 0.05705 43 1PY 0.08782 -0.05941 -0.01145 0.02805 -0.05110 44 1PZ 0.26139 0.01893 -0.00828 -0.01237 -0.00142 45 1D 0 0.03519 0.00555 -0.07832 -0.03925 -0.00204 46 1D+1 -0.09483 -0.03187 0.03703 0.04239 -0.08299 47 1D-1 0.04238 -0.00491 -0.04466 -0.00129 -0.01796 48 1D+2 -0.03778 0.03651 0.04198 -0.06036 0.12030 49 1D-2 -0.04588 0.01062 -0.07402 -0.08348 0.02490 50 18 O 1S -0.00619 -0.01331 -0.00307 0.01766 -0.00451 51 1PX 0.22312 0.06750 -0.02108 -0.10215 0.15608 52 1PY 0.23782 -0.17104 0.08898 0.37038 -0.41918 53 1PZ 0.57807 0.05356 -0.28822 -0.11562 0.10707 54 19 O 1S 0.07926 -0.01238 -0.03828 -0.03218 -0.02410 55 1PX -0.06041 0.14764 0.23922 -0.16601 0.50323 56 1PY 0.03345 0.10887 0.10372 -0.03838 0.31738 57 1PZ -0.09659 -0.05481 0.49324 0.32779 -0.10528 26 27 28 29 30 O O O O V Eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 -0.03286 1 1 C 1S -0.00203 0.02546 -0.00485 0.02127 -0.00281 2 1PX 0.18966 -0.16622 -0.02855 0.04832 -0.10969 3 1PY -0.12473 -0.01966 0.02630 -0.04648 0.03811 4 1PZ 0.36810 -0.25680 -0.06804 0.12519 -0.21105 5 2 C 1S 0.00406 0.00437 -0.02516 -0.00840 -0.02708 6 1PX 0.07640 0.12524 0.10438 -0.09851 -0.09479 7 1PY 0.00232 -0.02163 -0.01024 0.03425 0.05025 8 1PZ 0.16250 0.32167 0.07685 -0.12503 -0.19326 9 3 C 1S 0.02341 -0.00227 -0.02826 -0.04659 0.04386 10 1PX -0.17688 0.09601 -0.01042 0.27321 -0.19389 11 1PY -0.03531 0.01738 -0.01060 0.03999 -0.02814 12 1PZ -0.27052 0.05425 0.02424 0.37131 -0.25897 13 4 C 1S -0.01936 -0.02060 -0.00223 0.00709 0.00272 14 1PX -0.33610 -0.17886 0.17549 0.15416 0.28710 15 1PY -0.03390 -0.00343 0.00956 0.04806 0.03658 16 1PZ -0.23990 -0.11576 0.16474 0.09636 0.26212 17 5 C 1S -0.02716 0.00626 0.00963 -0.00444 0.01204 18 1PX -0.23849 -0.28985 0.20266 -0.32533 0.11297 19 1PY -0.00428 0.00754 -0.01908 0.01161 -0.02108 20 1PZ -0.16387 -0.26971 0.15341 -0.21621 0.06018 21 6 C 1S 0.00234 0.04388 -0.01613 0.02653 0.04214 22 1PX -0.00511 -0.15041 -0.01297 -0.25359 -0.33077 23 1PY 0.03033 0.12663 0.02726 0.12240 0.14058 24 1PZ -0.01552 -0.10208 0.00938 -0.20625 -0.26739 25 7 C 1S -0.00113 0.00307 0.00011 0.00834 0.01463 26 1PX 0.19004 -0.16194 -0.05458 0.13012 0.17694 27 1PY -0.06719 0.08587 0.01604 -0.06043 -0.08559 28 1PZ 0.36771 -0.31571 -0.10697 0.27309 0.38521 29 8 C 1S 0.00978 -0.00373 0.00223 -0.00388 0.01031 30 1PX 0.08801 0.23705 0.07731 -0.18758 0.18751 31 1PY -0.05145 -0.07344 -0.03039 0.05887 -0.06932 32 1PZ 0.14010 0.33395 0.15348 -0.32729 0.31613 33 9 H 1S -0.03309 -0.00614 -0.01174 0.02068 -0.01247 34 10 H 1S 0.03076 0.01868 0.00493 -0.03293 0.01409 35 11 H 1S 0.01004 0.00809 0.00531 0.03238 0.01934 36 12 H 1S -0.01319 -0.04755 -0.03208 -0.01846 -0.00632 37 13 H 1S 0.01184 0.01776 -0.00634 0.00033 -0.00508 38 14 H 1S 0.00537 0.02335 -0.01419 0.00997 -0.00754 39 15 H 1S -0.01327 -0.01356 0.00614 -0.00081 -0.00038 40 16 H 1S -0.01428 -0.02063 0.00722 -0.01019 0.00153 41 17 S 1S 0.09161 0.02315 0.45263 0.16278 -0.06646 42 1PX 0.06941 -0.03845 0.16477 -0.00608 -0.00290 43 1PY 0.06644 -0.02245 0.25294 0.04396 -0.15609 44 1PZ -0.03861 -0.11476 -0.01620 -0.21848 0.01991 45 1D 0 0.04441 0.04606 0.10757 0.04858 0.00933 46 1D+1 0.04258 -0.05035 0.13086 -0.03345 -0.00943 47 1D-1 -0.01980 0.04052 -0.08892 -0.01628 0.05600 48 1D+2 0.02745 -0.04766 -0.10947 -0.05415 0.01736 49 1D-2 0.08850 0.00016 0.20635 0.04707 -0.01081 50 18 O 1S 0.02411 0.00189 0.02341 0.00366 0.00988 51 1PX -0.15885 0.03185 -0.41065 -0.03012 0.03779 52 1PY -0.23936 0.10421 -0.19563 -0.00198 0.06869 53 1PZ -0.11786 0.24496 0.10672 0.28591 -0.02933 54 19 O 1S 0.01297 -0.05355 0.00989 -0.06417 -0.07078 55 1PX 0.18047 -0.18606 0.04151 -0.02262 -0.10812 56 1PY -0.02108 0.02005 -0.44176 -0.07644 0.03100 57 1PZ -0.21410 -0.27382 0.02030 -0.05893 -0.16527 31 32 33 34 35 V V V V V Eigenvalues -- -0.01502 0.01497 0.02436 0.04755 0.07910 1 1 C 1S 0.02057 0.02165 0.00007 -0.00108 -0.01139 2 1PX 0.01065 -0.02424 0.19764 -0.12831 0.17410 3 1PY -0.03738 -0.03787 -0.08847 0.06880 -0.03160 4 1PZ 0.05962 -0.00732 0.38392 -0.24268 0.34151 5 2 C 1S -0.03112 -0.00795 -0.03108 -0.01467 0.00525 6 1PX 0.08211 -0.10621 0.14684 0.22306 -0.22249 7 1PY -0.00679 0.02821 -0.03002 -0.04769 0.08129 8 1PZ 0.03870 -0.22945 0.19330 0.38041 -0.26097 9 3 C 1S -0.03991 -0.01205 0.06724 -0.00413 -0.06526 10 1PX 0.09439 0.00952 -0.26546 0.02976 0.13531 11 1PY 0.02176 -0.00098 -0.04512 -0.00901 0.03444 12 1PZ 0.10953 0.01654 -0.34929 0.04945 0.23763 13 4 C 1S -0.01540 0.03156 -0.00714 -0.03121 -0.01441 14 1PX 0.19741 0.14844 0.27207 -0.19201 -0.22999 15 1PY -0.01755 0.01734 0.01581 -0.02382 0.03696 16 1PZ 0.19304 0.10547 0.25257 -0.14329 -0.18402 17 5 C 1S -0.01069 -0.01253 -0.02669 0.02756 0.00701 18 1PX -0.21654 -0.24560 -0.04676 0.25824 0.21641 19 1PY 0.00680 0.01757 -0.00767 -0.01296 0.00928 20 1PZ -0.18434 -0.18303 -0.00190 0.17667 0.22424 21 6 C 1S 0.00149 -0.01554 0.03784 0.03063 0.03306 22 1PX 0.01199 0.15015 -0.23537 -0.20199 -0.24017 23 1PY -0.01286 -0.08340 0.09663 0.10255 0.11870 24 1PZ 0.02182 0.13755 -0.17671 -0.19134 -0.18592 25 7 C 1S -0.00767 -0.01084 0.00802 0.00774 0.01952 26 1PX -0.03079 0.01832 -0.19706 0.09490 -0.13233 27 1PY 0.01789 -0.00318 0.08248 -0.04378 0.05215 28 1PZ -0.08617 0.00485 -0.36327 0.20239 -0.19943 29 8 C 1S 0.00318 -0.00166 0.02034 0.00043 -0.00946 30 1PX -0.05769 0.13732 -0.13979 -0.18057 0.12118 31 1PY 0.01173 -0.04107 0.01463 0.05436 -0.02349 32 1PZ -0.08582 0.22074 -0.19787 -0.29087 0.18837 33 9 H 1S -0.01233 -0.00695 -0.00675 -0.01113 -0.00690 34 10 H 1S -0.00599 -0.01624 0.01666 0.01628 -0.01437 35 11 H 1S -0.00043 -0.00203 0.02566 -0.00095 0.01381 36 12 H 1S 0.00150 0.00231 0.01606 0.01219 0.03457 37 13 H 1S 0.00613 0.01148 -0.00506 -0.00630 -0.01254 38 14 H 1S -0.00844 -0.00364 -0.00964 0.00162 0.01425 39 15 H 1S -0.00165 -0.00632 0.00275 0.00363 0.00914 40 16 H 1S 0.00234 0.00554 -0.00050 -0.00634 -0.01104 41 17 S 1S 0.03831 -0.14865 -0.08504 -0.08788 -0.00622 42 1PX 0.20578 0.28618 0.01816 0.25757 0.35748 43 1PY -0.08385 0.53693 0.06226 0.28516 -0.10934 44 1PZ 0.68934 -0.07584 -0.17263 0.07520 0.01424 45 1D 0 -0.02057 -0.13318 -0.01113 -0.08233 -0.03250 46 1D+1 0.04793 -0.08821 -0.03381 -0.07174 -0.06660 47 1D-1 0.05797 0.01626 0.03352 0.04771 -0.00216 48 1D+2 0.01852 0.03474 0.01905 0.01819 0.12420 49 1D-2 0.01575 -0.02777 -0.02326 -0.02574 0.04205 50 18 O 1S -0.00554 0.09097 0.02845 0.06670 0.09146 51 1PX -0.13166 0.20697 0.09434 0.11518 0.14185 52 1PY 0.05232 -0.29630 -0.05175 -0.15230 0.03517 53 1PZ -0.33707 -0.06298 0.04232 -0.10598 -0.09586 54 19 O 1S -0.00202 0.10907 -0.01228 0.01828 -0.08651 55 1PX -0.07009 -0.27408 -0.08421 -0.26093 -0.07294 56 1PY 0.03051 0.04526 0.05279 0.04349 -0.12720 57 1PZ -0.33395 0.16347 0.01816 -0.03808 -0.10237 36 37 38 39 40 V V V V V Eigenvalues -- 0.09707 0.13078 0.13465 0.14825 0.16324 1 1 C 1S -0.01255 -0.10054 -0.24997 -0.39803 -0.00120 2 1PX -0.05146 0.24346 0.25780 0.22753 -0.08336 3 1PY -0.01133 0.50760 -0.35498 0.04047 -0.17088 4 1PZ -0.15090 -0.02218 -0.15506 -0.13785 -0.03505 5 2 C 1S -0.01059 -0.19839 0.11532 0.40096 0.01027 6 1PX 0.14025 0.16688 0.37419 -0.20526 0.17682 7 1PY -0.05799 0.25038 -0.35538 -0.23373 -0.05009 8 1PZ 0.10491 -0.06593 -0.33840 0.10595 -0.07545 9 3 C 1S 0.03533 0.10205 0.10537 -0.14577 -0.01379 10 1PX -0.04029 0.22519 0.27507 -0.34650 0.12166 11 1PY -0.01570 0.10619 -0.03970 -0.07882 0.26623 12 1PZ -0.08916 -0.17215 -0.12315 0.21287 -0.14843 13 4 C 1S 0.00517 0.00603 0.00643 -0.11462 -0.10072 14 1PX 0.08637 0.03341 0.01531 -0.08622 -0.10316 15 1PY -0.03283 0.13879 -0.07448 0.05453 0.56053 16 1PZ 0.06803 -0.04665 -0.10126 0.17996 0.07222 17 5 C 1S -0.01544 -0.00608 -0.00291 0.04214 0.12093 18 1PX -0.10834 -0.02455 0.11133 -0.11309 -0.21531 19 1PY -0.01322 0.07631 -0.06883 0.15284 0.37865 20 1PZ -0.10437 -0.03879 -0.07381 0.08039 0.31447 21 6 C 1S -0.03034 0.24026 0.03815 0.25455 -0.01381 22 1PX 0.18809 0.28913 0.03824 0.16088 -0.18265 23 1PY -0.08801 0.37293 0.03655 0.24559 -0.05068 24 1PZ 0.14825 -0.06454 -0.15554 0.00762 0.24211 25 7 C 1S -0.01403 -0.03810 -0.02440 0.09154 0.01678 26 1PX 0.05677 0.09051 0.08111 -0.04539 -0.02889 27 1PY -0.02197 0.08558 -0.05546 0.00487 -0.04472 28 1PZ 0.06349 -0.02415 -0.08032 0.03678 0.02205 29 8 C 1S 0.00536 -0.05080 -0.02318 -0.05984 -0.02486 30 1PX -0.05223 0.07513 0.08245 -0.00254 0.03976 31 1PY 0.00584 0.10593 -0.04130 0.02380 0.02496 32 1PZ -0.08585 -0.02476 -0.03973 -0.00529 -0.03965 33 9 H 1S 0.03124 -0.05715 0.15500 -0.02116 -0.16137 34 10 H 1S 0.01062 0.08193 0.11593 -0.13936 -0.04165 35 11 H 1S -0.01103 0.14702 0.01786 0.05722 0.05661 36 12 H 1S -0.04580 0.03751 -0.13330 -0.03637 0.15873 37 13 H 1S 0.00782 -0.17102 0.02054 -0.06581 0.06325 38 14 H 1S -0.01588 -0.06716 -0.13948 0.07414 -0.05842 39 15 H 1S -0.01133 0.12559 -0.13605 -0.05528 -0.05355 40 16 H 1S 0.01444 -0.02322 0.17779 0.04578 0.04591 41 17 S 1S 0.01184 -0.00517 -0.00398 -0.00051 0.00244 42 1PX 0.50196 0.00167 -0.02903 0.01115 -0.00184 43 1PY -0.36952 0.00294 0.02398 0.00342 -0.01078 44 1PZ -0.25179 -0.00469 0.01047 0.01191 0.00164 45 1D 0 0.01986 -0.00129 -0.00565 -0.00083 0.00152 46 1D+1 -0.05459 0.00223 0.00281 -0.00685 0.00334 47 1D-1 -0.08698 0.00479 0.01026 0.00519 -0.00017 48 1D+2 0.26598 -0.00299 -0.01717 -0.00190 0.00411 49 1D-2 0.12394 0.00398 -0.01309 0.00206 0.00712 50 18 O 1S 0.15054 0.00211 -0.00777 0.00154 -0.00062 51 1PX 0.26867 0.00670 -0.01169 -0.00043 -0.00113 52 1PY 0.14301 -0.00074 -0.01014 -0.00202 0.00551 53 1PZ -0.04040 0.00091 0.00412 -0.00921 0.00046 54 19 O 1S -0.13653 0.00069 0.00374 -0.00041 0.00041 55 1PX 0.09615 -0.01384 -0.01709 -0.01301 0.01232 56 1PY -0.33286 -0.00200 0.02358 -0.00256 -0.00246 57 1PZ 0.00767 -0.00467 -0.00686 -0.01130 -0.00049 41 42 43 44 45 V V V V V Eigenvalues -- 0.16934 0.18462 0.19321 0.20273 0.20750 1 1 C 1S 0.05602 -0.12240 0.36938 -0.09400 0.10687 2 1PX 0.05773 -0.10851 0.33254 -0.16223 0.15440 3 1PY -0.07235 0.00757 -0.05035 -0.03393 -0.01720 4 1PZ -0.02073 0.04269 -0.16922 0.09430 -0.10987 5 2 C 1S 0.21095 0.15449 0.09618 0.32464 0.09792 6 1PX -0.08457 0.09496 0.01779 0.23656 0.02071 7 1PY 0.02162 0.11188 0.12284 0.38851 0.09667 8 1PZ 0.09362 -0.00572 0.00473 -0.08867 0.01181 9 3 C 1S -0.33713 -0.19572 0.15781 0.17379 -0.19803 10 1PX -0.10392 0.04559 -0.07180 -0.07026 0.06022 11 1PY 0.34926 0.22106 0.05242 -0.13473 -0.18328 12 1PZ -0.05505 -0.11423 0.06512 0.08724 -0.07703 13 4 C 1S 0.22635 0.46714 0.07032 -0.19871 0.11409 14 1PX 0.16937 0.06817 -0.16033 -0.01166 0.00631 15 1PY 0.29152 0.00730 -0.02798 -0.10576 -0.05487 16 1PZ -0.18790 -0.11109 0.18418 0.04946 -0.00174 17 5 C 1S 0.16803 -0.34208 0.11145 0.14796 -0.19036 18 1PX 0.24133 -0.08212 -0.03106 0.01042 -0.01157 19 1PY 0.06169 -0.25676 -0.03952 -0.00035 -0.08239 20 1PZ -0.32364 0.14023 0.06388 -0.03875 0.01523 21 6 C 1S -0.27548 0.32595 0.09256 -0.09619 -0.15393 22 1PX 0.18480 -0.12389 -0.04571 0.04604 -0.13987 23 1PY -0.02452 -0.11753 -0.14235 -0.00044 0.31324 24 1PZ -0.28995 0.11878 -0.06566 -0.06658 0.29503 25 7 C 1S -0.06163 0.10408 -0.21605 0.05867 -0.04547 26 1PX 0.05753 -0.13011 0.43285 -0.19448 0.16013 27 1PY -0.05562 0.01202 -0.05888 -0.10218 -0.19866 28 1PZ -0.05129 0.07327 -0.24135 0.07045 -0.11712 29 8 C 1S -0.09586 -0.11790 -0.04756 -0.19425 -0.06973 30 1PX -0.00057 0.08450 0.05310 0.25058 -0.02426 31 1PY 0.11725 0.17395 0.14491 0.46727 0.14625 32 1PZ 0.00576 -0.03490 -0.00573 -0.07208 0.03869 33 9 H 1S -0.05956 0.03653 -0.22237 -0.07557 0.34497 34 10 H 1S 0.08478 -0.25381 -0.28184 0.10629 -0.08285 35 11 H 1S 0.15356 -0.00721 -0.16923 -0.11213 0.07187 36 12 H 1S 0.00700 -0.27687 -0.20097 0.03110 0.49565 37 13 H 1S 0.05687 0.00146 -0.08544 0.17595 0.07060 38 14 H 1S 0.09158 -0.01185 -0.01018 -0.14455 0.08662 39 15 H 1S -0.05438 0.00773 -0.09511 -0.05801 -0.23001 40 16 H 1S -0.04252 -0.01894 -0.06314 -0.12008 -0.10531 41 17 S 1S 0.00556 0.00277 0.00339 -0.00075 -0.00122 42 1PX 0.01796 0.00273 0.00039 0.00013 -0.00077 43 1PY -0.00689 0.00006 -0.00322 -0.00146 -0.00017 44 1PZ 0.00909 0.01258 -0.00228 -0.00988 0.00144 45 1D 0 -0.01040 -0.00433 0.00156 0.00751 0.00340 46 1D+1 -0.00887 -0.01053 -0.00620 0.00205 0.00422 47 1D-1 -0.00542 0.01105 0.00856 -0.00323 -0.01119 48 1D+2 -0.00001 -0.00613 -0.00041 0.00179 0.00319 49 1D-2 0.00490 0.00107 -0.00410 -0.00241 0.00279 50 18 O 1S 0.00241 -0.00075 0.00005 0.00120 -0.00035 51 1PX -0.00054 -0.00422 -0.00070 0.00381 -0.00048 52 1PY 0.00195 -0.00105 -0.00015 0.00038 0.00096 53 1PZ -0.00643 -0.00317 0.00187 0.00183 -0.00069 54 19 O 1S -0.00368 -0.00051 0.00073 -0.00030 -0.00119 55 1PX 0.00552 -0.00489 0.00498 0.00202 0.00239 56 1PY -0.00968 0.00414 0.00518 -0.00013 -0.00076 57 1PZ 0.00967 -0.01269 0.00545 0.00750 -0.00537 46 47 48 49 50 V V V V V Eigenvalues -- 0.20904 0.21113 0.21597 0.21940 0.22192 1 1 C 1S -0.04082 -0.11541 0.00373 -0.02934 0.15429 2 1PX -0.08776 -0.04288 0.02685 0.14151 0.09090 3 1PY -0.13232 0.15249 -0.04882 -0.09684 0.09986 4 1PZ 0.02029 0.06843 -0.01342 -0.10232 -0.02903 5 2 C 1S 0.06415 -0.17788 0.00927 0.08709 0.03149 6 1PX 0.01093 0.03969 0.09143 0.06769 -0.13638 7 1PY 0.01231 -0.07199 0.03378 -0.06064 0.18635 8 1PZ 0.00410 -0.04014 -0.05172 -0.05272 0.11845 9 3 C 1S 0.00283 0.18733 -0.13627 0.14447 -0.15526 10 1PX 0.00163 0.05767 0.15681 -0.09269 -0.03435 11 1PY 0.01854 0.10409 -0.26248 0.20722 -0.13046 12 1PZ -0.01265 -0.01611 -0.13600 0.08570 -0.00043 13 4 C 1S 0.20685 0.20423 -0.00300 0.02033 -0.07079 14 1PX -0.16376 -0.20994 -0.17329 0.12954 0.04086 15 1PY -0.03246 -0.06871 0.12299 -0.09544 0.03814 16 1PZ 0.18548 0.22360 0.18940 -0.14100 -0.03691 17 5 C 1S 0.08147 0.05206 0.13817 -0.04648 -0.05405 18 1PX 0.09532 0.10264 0.02186 -0.06378 -0.02283 19 1PY -0.06613 -0.01405 0.14513 -0.22770 0.08447 20 1PZ -0.13645 -0.14181 -0.01486 0.06271 0.04491 21 6 C 1S -0.25688 -0.06207 0.01155 -0.02859 0.09113 22 1PX 0.01210 0.11452 0.05003 -0.07357 -0.02538 23 1PY 0.13362 0.11615 -0.11219 0.18791 -0.07711 24 1PZ 0.00988 -0.09080 -0.12436 0.14977 0.00323 25 7 C 1S 0.04395 -0.03499 -0.27799 -0.35873 -0.26427 26 1PX 0.01335 -0.23398 -0.12481 -0.09749 -0.03704 27 1PY 0.36453 -0.36754 0.16106 0.12248 -0.14586 28 1PZ 0.07467 0.03398 0.09791 0.08133 -0.01272 29 8 C 1S 0.01726 0.00296 -0.10052 -0.20400 -0.20804 30 1PX 0.25691 -0.08652 -0.18862 -0.12397 0.29590 31 1PY -0.07638 -0.14618 0.12833 -0.02605 -0.25758 32 1PZ -0.17753 0.02759 0.13990 0.07007 -0.23513 33 9 H 1S -0.00856 -0.19412 0.38900 -0.31460 0.17755 34 10 H 1S -0.35682 -0.39863 -0.21246 0.14591 0.08600 35 11 H 1S -0.04167 0.03463 0.02632 -0.18764 0.08509 36 12 H 1S 0.27301 0.06402 -0.15821 0.20806 -0.10965 37 13 H 1S -0.27819 0.42180 0.14428 0.20461 0.30181 38 14 H 1S -0.29942 0.05872 0.26807 0.25402 -0.20054 39 15 H 1S 0.28229 -0.20548 0.38948 0.38595 0.07558 40 16 H 1S 0.21237 0.08418 -0.15662 0.11018 0.51866 41 17 S 1S 0.00175 -0.00006 -0.00130 0.00048 -0.00034 42 1PX 0.00026 -0.00254 -0.00198 0.00053 0.00239 43 1PY -0.00326 -0.00200 0.00224 -0.00295 0.00100 44 1PZ -0.00459 -0.00735 0.00353 -0.00395 0.00585 45 1D 0 -0.00174 -0.00153 -0.00610 0.00530 -0.00057 46 1D+1 0.00304 0.00446 0.00386 -0.00268 -0.00486 47 1D-1 -0.00505 0.00530 -0.00065 0.00305 -0.00163 48 1D+2 0.00201 -0.00061 -0.00083 -0.00035 -0.00085 49 1D-2 0.00492 0.00528 -0.00503 0.00429 -0.00361 50 18 O 1S 0.00059 0.00093 -0.00102 0.00092 -0.00048 51 1PX 0.00140 0.00347 -0.00194 0.00235 -0.00240 52 1PY 0.00168 0.00122 -0.00248 0.00215 -0.00113 53 1PZ 0.00332 0.00538 -0.00043 0.00099 -0.00384 54 19 O 1S -0.00176 -0.00122 0.00093 -0.00169 0.00073 55 1PX 0.00401 -0.00219 -0.00238 0.00059 -0.00038 56 1PY -0.00400 -0.00161 0.00142 0.00027 0.00127 57 1PZ 0.00834 0.00618 -0.00035 0.00060 -0.00473 51 52 53 54 55 V V V V V Eigenvalues -- 0.22623 0.23368 0.26996 0.28010 0.28578 1 1 C 1S 0.05598 -0.01204 0.00166 0.00234 -0.00069 2 1PX 0.02168 0.12880 0.00354 0.00054 0.00042 3 1PY -0.10265 0.02360 -0.00278 -0.00124 0.00042 4 1PZ -0.04510 -0.06616 0.00236 -0.00117 -0.00026 5 2 C 1S 0.05475 -0.02630 0.00182 0.00406 0.00090 6 1PX 0.03723 -0.13242 -0.00054 -0.00023 -0.00721 7 1PY -0.00478 -0.18000 -0.00078 0.00239 -0.00230 8 1PZ -0.03266 0.05182 0.00054 0.00526 -0.00381 9 3 C 1S 0.16776 -0.09326 -0.00056 -0.01602 -0.02206 10 1PX -0.07166 -0.02394 0.00105 0.01320 0.02569 11 1PY 0.02268 0.04780 -0.00434 -0.00153 0.01266 12 1PZ 0.10133 0.00158 0.00488 0.03220 0.02590 13 4 C 1S -0.02494 0.03214 -0.00149 0.00116 0.00573 14 1PX -0.02907 0.04109 -0.00258 -0.00650 -0.00021 15 1PY -0.20450 0.04917 -0.00205 -0.00057 0.00604 16 1PZ 0.02824 -0.04995 -0.00219 -0.01370 -0.00004 17 5 C 1S -0.42299 0.02794 -0.00092 -0.00132 0.00532 18 1PX 0.16018 -0.04273 0.00394 -0.00037 0.00124 19 1PY 0.34493 -0.08103 0.00084 0.00176 -0.00318 20 1PZ -0.13281 0.04512 0.00209 -0.00201 0.00029 21 6 C 1S -0.00072 0.04592 0.00886 -0.00444 0.00509 22 1PX -0.10028 0.00693 -0.01683 0.00563 -0.00415 23 1PY -0.09136 0.05924 -0.00306 -0.00412 0.00088 24 1PZ 0.08456 0.01655 -0.01692 0.00583 -0.01472 25 7 C 1S -0.11585 -0.25923 -0.00165 -0.00129 -0.00040 26 1PX 0.00820 -0.09643 0.00052 0.00141 -0.00057 27 1PY 0.06714 -0.05420 0.00045 0.00036 0.00004 28 1PZ 0.01434 0.03810 -0.00196 -0.00089 0.00042 29 8 C 1S 0.05204 0.51543 0.00095 -0.00107 0.00176 30 1PX 0.01433 0.13028 0.00054 0.00087 0.00116 31 1PY 0.09819 0.13257 0.00121 0.00235 -0.00151 32 1PZ 0.01166 -0.05290 -0.00053 -0.00295 0.00080 33 9 H 1S -0.17403 0.03747 0.00149 0.00309 0.00307 34 10 H 1S -0.02316 0.02820 0.00087 0.00318 -0.00349 35 11 H 1S 0.65574 -0.10202 0.00196 0.00234 -0.00439 36 12 H 1S -0.01856 0.00689 -0.00199 0.00115 -0.00125 37 13 H 1S 0.03679 0.29115 0.00035 -0.00002 0.00055 38 14 H 1S -0.05167 -0.48783 -0.00116 -0.00103 -0.00114 39 15 H 1S 0.12949 0.15886 0.00070 0.00026 0.00058 40 16 H 1S -0.10174 -0.37950 -0.00119 -0.00016 -0.00033 41 17 S 1S -0.00022 0.00132 -0.11261 -0.00141 -0.06866 42 1PX -0.00311 0.00197 0.00966 -0.00763 0.03177 43 1PY 0.00033 0.00182 0.01044 0.01081 0.06840 44 1PZ -0.00601 0.00507 0.01026 -0.04058 0.01512 45 1D 0 0.01176 -0.00560 0.03858 -0.14948 0.93177 46 1D+1 -0.00080 -0.00461 0.13865 0.55107 0.21488 47 1D-1 -0.00125 0.00181 -0.20931 0.74321 -0.00131 48 1D+2 0.00373 -0.00197 -0.37187 0.24728 0.15417 49 1D-2 -0.00502 -0.00055 0.81900 0.21154 -0.08414 50 18 O 1S -0.00005 -0.00051 0.06138 0.00277 0.04171 51 1PX 0.00060 -0.00241 0.18724 0.03508 0.09588 52 1PY 0.00058 -0.00094 0.12309 -0.00270 -0.02288 53 1PZ 0.00224 -0.00198 -0.06380 0.08931 -0.07442 54 19 O 1S -0.00073 -0.00030 0.05962 0.00355 0.04824 55 1PX 0.00290 -0.00217 -0.01563 0.01400 -0.08560 56 1PY 0.00330 -0.00130 0.22215 0.00543 0.09592 57 1PZ -0.00258 -0.00301 0.03797 0.05012 0.07630 56 57 V V Eigenvalues -- 0.29139 0.32245 1 1 C 1S -0.00011 0.00062 2 1PX 0.00329 -0.00184 3 1PY 0.00004 0.00045 4 1PZ 0.00060 -0.00205 5 2 C 1S 0.00283 0.00072 6 1PX 0.00047 0.00226 7 1PY 0.00073 -0.00005 8 1PZ 0.00386 0.00094 9 3 C 1S -0.00539 0.00155 10 1PX -0.00174 -0.00081 11 1PY 0.01425 -0.00019 12 1PZ 0.01381 -0.00143 13 4 C 1S 0.00352 0.00032 14 1PX 0.00104 0.00046 15 1PY 0.00162 -0.00050 16 1PZ 0.00069 -0.00126 17 5 C 1S -0.00064 0.00158 18 1PX 0.00180 0.00330 19 1PY -0.00288 -0.00059 20 1PZ 0.00385 0.00139 21 6 C 1S 0.01679 0.01311 22 1PX -0.02381 -0.01744 23 1PY 0.00780 0.00865 24 1PZ -0.02159 -0.02347 25 7 C 1S -0.00128 -0.00007 26 1PX 0.00017 -0.00032 27 1PY -0.00052 -0.00023 28 1PZ -0.00007 0.00095 29 8 C 1S -0.00092 -0.00032 30 1PX 0.00038 -0.00020 31 1PY 0.00132 0.00057 32 1PZ -0.00206 -0.00028 33 9 H 1S -0.00631 -0.00086 34 10 H 1S -0.00233 -0.00003 35 11 H 1S -0.00114 -0.00018 36 12 H 1S -0.00503 0.00028 37 13 H 1S 0.00082 0.00039 38 14 H 1S -0.00053 0.00008 39 15 H 1S 0.00064 0.00045 40 16 H 1S 0.00027 -0.00007 41 17 S 1S -0.03022 0.01905 42 1PX 0.01961 -0.18588 43 1PY 0.01601 0.09811 44 1PZ -0.00145 0.06660 45 1D 0 -0.22053 -0.04769 46 1D+1 0.71724 -0.21459 47 1D-1 -0.56758 -0.21112 48 1D+2 0.13755 0.78413 49 1D-2 -0.22494 0.35220 50 18 O 1S 0.02154 -0.10666 51 1PX 0.09259 -0.21972 52 1PY -0.01570 0.08778 53 1PZ 0.10896 0.07936 54 19 O 1S 0.01557 0.07620 55 1PX -0.06427 -0.15200 56 1PY 0.06085 0.11262 57 1PZ -0.11190 0.05320 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10002 2 1PX -0.01741 0.96570 3 1PY 0.00375 -0.00335 0.96930 4 1PZ 0.01125 0.00331 -0.00394 0.97306 5 2 C 1S 0.27422 -0.15387 0.40856 0.17185 1.08530 6 1PX 0.16495 0.03956 0.22185 0.16041 0.00220 7 1PY -0.40801 0.19754 -0.47126 -0.25243 -0.00929 8 1PZ -0.17143 0.14819 -0.26591 0.10187 -0.00436 9 3 C 1S -0.01292 0.00571 -0.01664 -0.00551 0.26720 10 1PX -0.02133 0.01048 -0.03673 -0.01130 0.39845 11 1PY 0.00744 0.00790 0.01326 -0.00350 0.01432 12 1PZ 0.02254 -0.00892 0.02232 0.00541 -0.26261 13 4 C 1S -0.02208 0.01458 0.00335 -0.00973 -0.00171 14 1PX -0.01962 0.00130 0.03430 -0.03095 0.00116 15 1PY 0.00451 -0.01267 -0.01761 -0.00903 -0.00645 16 1PZ 0.00120 -0.01044 0.02623 -0.02070 0.02172 17 5 C 1S -0.00472 0.00582 0.00794 -0.00015 -0.02010 18 1PX -0.02099 0.01838 0.02007 0.01690 -0.00983 19 1PY -0.01056 0.00628 0.01547 0.01080 -0.01548 20 1PZ 0.01364 -0.02076 -0.02228 0.00770 -0.00633 21 6 C 1S 0.26398 -0.28219 -0.36380 0.06421 -0.01034 22 1PX 0.25817 -0.10775 -0.36377 0.14480 -0.01738 23 1PY 0.39144 -0.39173 -0.38552 0.05865 -0.02050 24 1PZ -0.07933 0.13693 0.07465 0.15142 -0.00529 25 7 C 1S 0.33159 0.43320 -0.04449 -0.23946 -0.01139 26 1PX -0.45573 -0.26305 -0.00624 0.62401 0.01356 27 1PY 0.05572 -0.00322 0.15467 -0.17267 -0.02352 28 1PZ 0.24885 0.61920 -0.16038 0.57930 -0.00824 29 8 C 1S -0.01253 0.00263 -0.01636 -0.00449 0.33247 30 1PX -0.00786 0.00584 0.00424 0.00502 -0.24165 31 1PY 0.02847 -0.02023 0.02942 0.01763 -0.45960 32 1PZ 0.00629 -0.00065 0.00588 0.01072 0.07231 33 9 H 1S 0.04077 -0.01945 0.05096 0.02017 -0.01211 34 10 H 1S 0.00439 -0.00302 -0.00303 0.00418 0.04557 35 11 H 1S 0.04526 -0.04518 -0.05097 0.00356 0.00539 36 12 H 1S -0.02186 0.02403 0.02701 -0.01490 0.03911 37 13 H 1S -0.00681 -0.00588 0.01517 0.00844 -0.01741 38 14 H 1S -0.01736 0.00766 -0.02227 -0.00836 -0.00815 39 15 H 1S -0.00876 -0.01473 -0.01345 0.00280 0.05356 40 16 H 1S 0.05386 -0.02313 0.06868 0.02651 -0.00789 41 17 S 1S -0.00070 -0.00401 -0.00227 -0.00401 -0.01454 42 1PX -0.00689 0.00036 0.01748 -0.00902 0.02223 43 1PY -0.01496 0.02698 0.01056 0.01292 -0.00228 44 1PZ -0.01866 0.03155 0.00848 0.01666 0.01309 45 1D 0 0.00260 -0.00275 -0.00499 0.00059 -0.00591 46 1D+1 -0.00210 0.00482 -0.00155 0.00432 0.00073 47 1D-1 0.00312 -0.00537 -0.00172 -0.00303 0.00605 48 1D+2 -0.00570 0.00192 0.00942 -0.00428 0.00941 49 1D-2 0.00138 0.00066 -0.00147 0.00157 -0.00029 50 18 O 1S 0.00036 -0.00239 0.00368 -0.00322 0.00733 51 1PX 0.00373 -0.00642 0.00509 -0.00417 0.01489 52 1PY 0.00810 -0.00975 -0.00931 0.00007 -0.00069 53 1PZ 0.00903 -0.01381 -0.00976 -0.00510 -0.01471 54 19 O 1S -0.00968 0.01321 0.00149 0.00908 -0.00315 55 1PX -0.01328 -0.01445 0.01214 -0.03093 -0.02067 56 1PY -0.00869 -0.00568 0.00945 -0.01562 -0.00113 57 1PZ -0.01205 0.00988 0.00645 0.00587 -0.02079 6 7 8 9 10 6 1PX 0.93229 7 1PY 0.00451 0.94338 8 1PZ 0.00799 -0.00211 0.93959 9 3 C 1S -0.40135 -0.02930 0.23226 1.12157 10 1PX -0.40400 -0.04170 0.41267 -0.04330 1.06008 11 1PY -0.03097 0.08679 0.02399 0.05750 -0.02660 12 1PZ 0.41714 0.02294 -0.00863 -0.01483 0.05035 13 4 C 1S 0.00421 0.00062 0.00157 0.29483 -0.10928 14 1PX -0.00355 -0.02041 0.01683 0.10469 0.34568 15 1PY 0.01527 0.00117 0.00082 0.41956 -0.13100 16 1PZ -0.03444 -0.00415 0.01196 -0.25305 0.33720 17 5 C 1S 0.00975 0.01067 -0.00793 0.00012 -0.00353 18 1PX 0.00262 -0.00178 -0.05183 0.00266 -0.04979 19 1PY 0.01626 0.00423 -0.00286 -0.01287 0.00661 20 1PZ 0.02018 -0.01012 -0.04069 0.00420 -0.04054 21 6 C 1S -0.00701 0.01384 0.00605 -0.02703 0.01249 22 1PX 0.00663 0.02878 0.00361 0.03162 -0.15342 23 1PY -0.02382 0.02055 0.01601 -0.02424 0.04711 24 1PZ 0.00168 0.00307 0.00110 0.01439 -0.10413 25 7 C 1S -0.00811 0.01054 0.00544 0.01854 0.03250 26 1PX 0.00635 -0.02351 -0.00315 -0.02935 -0.02424 27 1PY -0.00140 0.02386 0.00261 0.00902 -0.00093 28 1PZ 0.00335 0.00944 0.01364 0.00040 0.05015 29 8 C 1S 0.23170 0.43331 -0.07301 -0.01933 -0.00641 30 1PX 0.19360 -0.36123 0.39912 0.03278 0.00168 31 1PY -0.36258 -0.40607 -0.01117 0.00219 0.02062 32 1PZ 0.39445 -0.01428 0.68164 -0.00954 -0.03376 33 9 H 1S 0.01554 0.01202 -0.00224 0.56362 -0.30478 34 10 H 1S -0.06104 -0.00531 0.02659 -0.02178 0.00246 35 11 H 1S -0.00403 -0.00335 0.00524 0.03928 -0.00144 36 12 H 1S 0.02198 -0.05029 -0.01917 0.01052 -0.00283 37 13 H 1S -0.00925 0.02096 0.00932 0.00494 0.00360 38 14 H 1S 0.01128 -0.01651 -0.00694 0.05551 0.06164 39 15 H 1S 0.02923 -0.06496 -0.02891 -0.00800 -0.01147 40 16 H 1S -0.01689 0.00158 0.01345 -0.01938 -0.02080 41 17 S 1S 0.01119 0.00363 -0.00727 0.01587 -0.05823 42 1PX -0.04348 -0.00541 -0.03362 0.06049 -0.08122 43 1PY -0.00485 0.00828 -0.01321 0.02366 -0.05503 44 1PZ -0.02568 -0.00459 -0.01229 0.12181 -0.23901 45 1D 0 0.00779 0.00088 0.00117 0.00666 -0.01912 46 1D+1 -0.00751 -0.00031 -0.00489 0.02525 -0.04782 47 1D-1 -0.01044 -0.00182 -0.00230 0.01018 -0.00664 48 1D+2 -0.01619 -0.00329 -0.00488 0.00952 -0.00303 49 1D-2 -0.00224 0.00167 -0.00445 0.00719 -0.01653 50 18 O 1S -0.01073 -0.00175 -0.00475 0.00275 0.00486 51 1PX -0.01199 -0.00489 0.00800 -0.02007 0.06039 52 1PY 0.00438 -0.00298 0.00486 -0.00964 0.01164 53 1PZ 0.02736 0.00327 0.01429 -0.05720 0.09706 54 19 O 1S 0.00241 0.00240 0.00025 0.00838 -0.03065 55 1PX 0.02190 0.00478 0.00119 -0.01149 -0.01427 56 1PY -0.00660 -0.00150 -0.00210 -0.00625 0.01878 57 1PZ 0.02338 0.00804 0.00289 -0.03084 0.03291 11 12 13 14 15 11 1PY 1.07337 12 1PZ 0.03881 1.09467 13 4 C 1S -0.42897 0.21884 1.11122 14 1PX -0.13640 0.43975 -0.03661 0.96946 15 1PY -0.44358 0.32003 -0.00329 0.00208 0.95410 16 1PZ 0.30533 0.28792 0.06541 -0.09034 0.00475 17 5 C 1S 0.01405 0.00209 0.28347 0.18203 -0.41754 18 1PX -0.01833 -0.06473 -0.13192 0.30371 0.19431 19 1PY 0.03190 -0.01960 0.42380 0.21548 -0.45964 20 1PZ 0.00958 -0.03760 0.20346 0.33536 -0.27223 21 6 C 1S 0.01801 0.02822 0.00338 -0.01657 -0.00150 22 1PX -0.03504 -0.16990 -0.00468 0.04438 -0.00366 23 1PY 0.00823 0.08148 -0.00377 -0.01271 0.00446 24 1PZ -0.00945 -0.14689 -0.00883 0.01822 0.02016 25 7 C 1S 0.00018 -0.01248 0.00405 0.00217 0.00089 26 1PX 0.00215 0.03857 -0.00729 -0.01412 -0.00061 27 1PY -0.00100 -0.01631 0.00162 0.00459 0.00099 28 1PZ 0.00983 0.03821 0.00259 -0.01753 -0.00392 29 8 C 1S -0.01339 0.00687 0.02061 -0.00200 0.02486 30 1PX -0.00248 -0.04709 -0.02910 -0.06159 -0.03955 31 1PY -0.00307 -0.00964 -0.01465 0.02472 -0.01768 32 1PZ 0.00078 -0.03469 -0.01715 -0.11517 -0.03002 33 9 H 1S 0.68844 0.26675 -0.01246 0.00920 -0.00263 34 10 H 1S 0.02214 -0.01158 0.57070 -0.54110 -0.00695 35 11 H 1S -0.05073 0.04204 -0.01434 -0.01581 0.00502 36 12 H 1S -0.00371 -0.00688 0.04498 0.03045 -0.05434 37 13 H 1S -0.00155 -0.00648 -0.00205 -0.00430 0.00214 38 14 H 1S 0.00974 -0.04187 -0.00621 0.00341 -0.00760 39 15 H 1S 0.00173 0.00935 -0.00130 0.00189 -0.00192 40 16 H 1S -0.00046 0.01096 0.00380 0.00052 0.00337 41 17 S 1S -0.02039 -0.07934 -0.00141 0.07379 0.00668 42 1PX -0.02663 -0.16108 0.00239 -0.00404 -0.00074 43 1PY 0.01581 -0.08032 -0.01362 0.05072 0.00081 44 1PZ -0.05696 -0.31093 0.01953 -0.09572 0.00256 45 1D 0 -0.00991 -0.00915 0.00556 -0.00081 0.00642 46 1D+1 -0.01553 -0.07048 0.00277 -0.00365 0.00301 47 1D-1 0.00922 -0.00955 -0.00091 -0.03299 -0.00337 48 1D+2 -0.00717 -0.02343 0.00165 -0.01682 0.00059 49 1D-2 -0.00129 -0.02900 -0.00278 0.01579 -0.00065 50 18 O 1S -0.00086 -0.00644 -0.00095 -0.00424 -0.00083 51 1PX 0.01227 0.06103 -0.00521 -0.01666 -0.00481 52 1PY -0.00929 0.02120 0.00938 -0.01001 0.00268 53 1PZ 0.02025 0.13787 -0.01447 0.07341 -0.00127 54 19 O 1S -0.00007 -0.03565 -0.00371 0.00783 0.00051 55 1PX -0.01301 -0.00999 -0.00247 0.06887 0.00675 56 1PY 0.01088 0.03681 0.00150 -0.05381 -0.00167 57 1PZ 0.00997 0.04174 -0.02321 0.11081 -0.00080 16 17 18 19 20 16 1PZ 0.96206 17 5 C 1S -0.17277 1.10465 18 1PX 0.32057 -0.01528 1.12409 19 1PY -0.23564 -0.06545 0.02238 1.06631 20 1PZ 0.17614 0.03472 0.07025 -0.03617 1.05874 21 6 C 1S -0.00725 0.29647 0.26159 0.02733 -0.43087 22 1PX 0.05019 -0.27195 0.22206 -0.05036 0.62362 23 1PY -0.03629 -0.00975 -0.14754 0.12791 -0.08751 24 1PZ 0.04602 0.41041 0.64953 -0.02717 -0.16091 25 7 C 1S -0.00086 0.01939 0.00405 0.00369 -0.03515 26 1PX -0.00930 -0.03458 -0.06705 0.00228 0.01393 27 1PY 0.00365 0.00335 0.03134 -0.00145 0.01612 28 1PZ -0.02166 -0.01685 -0.12530 0.01050 -0.06972 29 8 C 1S -0.02469 0.00293 0.00233 0.00010 0.00081 30 1PX -0.02746 -0.00379 0.01134 -0.00111 0.00815 31 1PY 0.03870 -0.00549 -0.00582 -0.00278 -0.00479 32 1PZ -0.08359 -0.00141 0.02633 -0.00070 0.01996 33 9 H 1S 0.02019 0.04518 -0.02074 0.05783 0.02264 34 10 H 1S 0.58648 -0.01909 0.00394 -0.02089 -0.01341 35 11 H 1S -0.00163 0.57364 -0.29144 -0.68485 0.26862 36 12 H 1S -0.02057 -0.02061 -0.01550 -0.00107 0.02347 37 13 H 1S -0.00139 -0.00690 -0.00271 -0.00345 0.01462 38 14 H 1S 0.01234 -0.00190 -0.00606 -0.00188 -0.00541 39 15 H 1S 0.00240 0.00448 0.00273 0.00259 -0.00590 40 16 H 1S -0.00507 -0.00092 0.00447 -0.00025 0.00488 41 17 S 1S 0.06502 -0.00191 0.00183 -0.00104 0.00452 42 1PX -0.01082 0.00227 0.05601 -0.00361 0.03882 43 1PY 0.06670 -0.00176 0.08229 -0.01513 0.06000 44 1PZ -0.10420 -0.00586 0.14347 -0.01019 0.13218 45 1D 0 -0.00865 0.00237 -0.01490 0.00250 -0.01424 46 1D+1 -0.00825 -0.00378 0.02729 -0.00315 0.02761 47 1D-1 -0.02872 0.00163 -0.00875 0.00159 -0.01159 48 1D+2 -0.01729 0.00208 0.01684 -0.00231 0.00855 49 1D-2 0.01769 0.00056 0.01225 -0.00192 0.00907 50 18 O 1S -0.00557 0.00147 0.00176 0.00062 -0.00175 51 1PX -0.01433 0.00369 -0.01763 0.00309 -0.02359 52 1PY -0.01852 0.00034 -0.04773 0.00678 -0.03270 53 1PZ 0.07584 0.00109 -0.08178 0.00625 -0.07008 54 19 O 1S 0.01320 -0.00107 0.06639 -0.00883 0.04818 55 1PX 0.06666 0.00410 0.04140 -0.00811 0.02906 56 1PY -0.04920 0.00115 -0.01048 0.00173 -0.00871 57 1PZ 0.11842 -0.01605 0.02937 -0.00792 0.03293 21 22 23 24 25 21 6 C 1S 1.12800 22 1PX 0.03860 0.85587 23 1PY -0.05939 0.02061 0.99626 24 1PZ -0.02310 -0.10048 0.08171 0.89699 25 7 C 1S -0.01924 -0.00524 -0.00333 0.01300 1.12360 26 1PX 0.01870 0.01972 0.02009 0.00131 0.05738 27 1PY 0.02634 -0.00875 0.01607 -0.01045 -0.00702 28 1PZ -0.01034 0.03291 -0.03535 0.02590 -0.03330 29 8 C 1S 0.01896 0.02368 0.02527 0.00053 -0.01892 30 1PX -0.01278 0.01537 -0.02309 0.01827 -0.01719 31 1PY -0.02485 -0.04066 -0.02744 -0.00536 0.00601 32 1PZ -0.00207 0.05311 -0.01186 0.03209 0.00465 33 9 H 1S 0.01125 -0.01259 0.00845 -0.00668 -0.00617 34 10 H 1S 0.04080 -0.01986 -0.00599 0.06064 0.00453 35 11 H 1S -0.01711 0.00823 -0.01197 -0.00288 -0.00505 36 12 H 1S 0.57204 0.16129 -0.65895 -0.41727 -0.00896 37 13 H 1S 0.05654 0.04037 0.06024 -0.02049 0.55482 38 14 H 1S 0.00486 -0.00011 0.00750 -0.00285 0.00063 39 15 H 1S -0.02019 -0.01085 -0.02120 0.00432 0.55697 40 16 H 1S -0.00763 -0.00691 -0.01155 0.00079 0.00696 41 17 S 1S 0.02113 -0.08523 0.03858 -0.07202 0.00298 42 1PX 0.00464 -0.01101 0.00062 -0.00518 0.00446 43 1PY -0.02252 -0.03277 0.01487 -0.01045 0.00344 44 1PZ -0.03015 0.07268 -0.02840 0.05659 0.00235 45 1D 0 0.00235 -0.00702 0.00542 -0.00576 -0.00086 46 1D+1 -0.00196 -0.00954 0.00835 -0.00856 0.00081 47 1D-1 -0.00326 0.04415 -0.02222 0.03332 -0.00185 48 1D+2 -0.00251 0.00158 -0.00329 0.00299 0.00135 49 1D-2 0.00026 -0.02257 0.01332 -0.01616 0.00027 50 18 O 1S 0.00078 0.00404 -0.00292 0.00438 0.00045 51 1PX -0.00194 0.02256 -0.01154 0.02053 -0.00052 52 1PY 0.00665 0.02009 -0.00984 0.01086 -0.00223 53 1PZ 0.01123 -0.03911 0.01663 -0.03043 -0.00149 54 19 O 1S -0.00137 -0.06189 0.03364 -0.04867 0.00378 55 1PX 0.06474 -0.19655 0.10838 -0.18839 0.00866 56 1PY -0.04084 0.13301 -0.04372 0.11004 -0.00070 57 1PZ 0.05667 -0.21538 0.10353 -0.15423 0.00929 26 27 28 29 30 26 1PX 1.03871 27 1PY 0.02436 1.14753 28 1PZ -0.00217 0.01668 1.01775 29 8 C 1S -0.00499 -0.01668 0.00165 1.12079 30 1PX -0.07314 0.01169 -0.11993 0.02808 1.11311 31 1PY 0.01314 -0.00937 0.03587 0.05684 -0.04307 32 1PZ -0.08704 0.05172 -0.20020 -0.01154 -0.02741 33 9 H 1S 0.00932 -0.00431 0.00004 -0.00962 0.00161 34 10 H 1S -0.00834 0.00184 -0.00422 -0.00647 0.01323 35 11 H 1S 0.01086 0.00038 0.00239 0.00477 -0.00637 36 12 H 1S 0.01305 -0.00866 0.01275 -0.00759 0.00413 37 13 H 1S 0.49432 0.62995 -0.11327 0.00138 0.00626 38 14 H 1S -0.00305 0.01121 0.00324 0.55576 0.68897 39 15 H 1S 0.24018 -0.71811 -0.28314 0.00654 0.00674 40 16 H 1S 0.00267 0.00514 -0.00230 0.55656 -0.29585 41 17 S 1S 0.01042 -0.00607 0.02910 0.00366 0.01702 42 1PX 0.00195 -0.00408 0.01960 0.00313 0.01110 43 1PY 0.01183 -0.00941 0.03619 0.00146 0.00742 44 1PZ -0.01308 0.00263 -0.01290 0.00427 0.04098 45 1D 0 0.00143 0.00033 -0.00066 0.00049 0.00508 46 1D+1 -0.00043 -0.00036 0.00150 0.00038 0.01074 47 1D-1 -0.00557 0.00384 -0.01608 -0.00117 -0.00099 48 1D+2 0.00149 -0.00143 0.00734 -0.00076 -0.00186 49 1D-2 0.00241 -0.00134 0.00509 0.00025 0.00230 50 18 O 1S -0.00034 -0.00012 0.00083 -0.00006 -0.00331 51 1PX -0.00437 0.00237 -0.01052 -0.00178 -0.02356 52 1PY -0.00730 0.00538 -0.02227 -0.00087 -0.00020 53 1PZ 0.00708 -0.00134 0.00620 -0.00125 -0.01748 54 19 O 1S 0.00382 -0.00444 0.02065 0.00137 0.00570 55 1PX 0.02641 -0.01525 0.07827 0.00292 0.01863 56 1PY -0.00054 0.00101 -0.00103 -0.00029 0.00275 57 1PZ 0.01655 -0.01219 0.05623 0.00358 -0.00488 31 32 33 34 35 31 1PY 1.06567 32 1PZ 0.02325 1.10121 33 9 H 1S 0.00953 0.00165 0.82859 34 10 H 1S 0.00607 0.00711 -0.01421 0.85344 35 11 H 1S -0.00393 -0.00488 -0.00952 -0.01246 0.82742 36 12 H 1S 0.01059 0.00178 0.00889 -0.01485 -0.01192 37 13 H 1S -0.01050 -0.00377 -0.00312 0.00059 0.01047 38 14 H 1S 0.04931 -0.41871 0.00487 0.01047 0.00082 39 15 H 1S 0.00071 -0.00150 0.00952 -0.00052 -0.00384 40 16 H 1S 0.68444 0.31139 0.01705 -0.00354 -0.00055 41 17 S 1S -0.01198 0.03437 -0.00092 0.00700 0.00837 42 1PX -0.00628 0.01917 -0.00117 0.00711 0.00132 43 1PY -0.00540 0.01609 0.01253 0.00596 -0.00081 44 1PZ -0.01596 0.06766 0.01313 0.01427 0.00291 45 1D 0 -0.00233 0.00900 -0.00079 -0.00159 0.00019 46 1D+1 -0.00350 0.01678 -0.00289 0.00126 0.00225 47 1D-1 0.00210 -0.00447 0.01001 -0.00025 -0.00364 48 1D+2 0.00239 -0.00561 -0.00463 0.00061 -0.00083 49 1D-2 -0.00137 0.00434 -0.00216 0.00208 0.00115 50 18 O 1S 0.00156 -0.00625 -0.00003 0.00051 -0.00087 51 1PX 0.01045 -0.04160 -0.00054 -0.00301 -0.00387 52 1PY 0.00096 -0.00155 -0.00507 -0.00444 -0.00024 53 1PZ 0.00552 -0.02687 -0.00387 -0.00211 0.00069 54 19 O 1S -0.00377 0.01146 0.00406 0.00413 0.00462 55 1PX -0.01119 0.03626 -0.01101 0.00275 0.01147 56 1PY -0.00042 0.00371 0.01464 -0.00136 -0.00715 57 1PZ -0.00462 -0.00051 -0.00030 0.00621 0.01702 36 37 38 39 40 36 12 H 1S 0.85486 37 13 H 1S 0.00190 0.83967 38 14 H 1S -0.00334 0.03855 0.83810 39 15 H 1S 0.01791 0.00391 -0.00154 0.84181 40 16 H 1S 0.00977 -0.00187 0.00806 0.00629 0.83867 41 17 S 1S 0.00612 -0.00080 -0.00239 0.00025 0.00132 42 1PX 0.00828 -0.00268 0.00194 0.00139 0.00163 43 1PY -0.02603 -0.00445 -0.00110 0.00153 0.00134 44 1PZ -0.00589 -0.00373 0.00047 0.00002 0.00138 45 1D 0 -0.00216 0.00096 -0.00068 -0.00041 0.00018 46 1D+1 -0.00468 -0.00047 0.00017 -0.00015 0.00017 47 1D-1 0.00618 0.00138 0.00150 -0.00053 -0.00030 48 1D+2 0.00021 -0.00103 0.00147 0.00069 -0.00009 49 1D-2 -0.00749 -0.00018 -0.00028 0.00005 0.00015 50 18 O 1S 0.00194 -0.00016 0.00090 0.00027 0.00003 51 1PX 0.00190 0.00058 0.00241 0.00041 -0.00082 52 1PY 0.00920 0.00257 0.00037 -0.00111 -0.00015 53 1PZ 0.00158 0.00220 -0.00169 -0.00058 -0.00059 54 19 O 1S -0.00320 -0.00225 -0.00080 0.00077 0.00007 55 1PX 0.00765 -0.00341 -0.00315 0.00233 0.00036 56 1PY -0.00724 0.00036 0.00098 -0.00021 -0.00025 57 1PZ -0.00370 -0.00496 -0.00381 0.00166 -0.00019 41 42 43 44 45 41 17 S 1S 1.87620 42 1PX 0.12421 0.78379 43 1PY 0.22280 0.05924 0.86204 44 1PZ -0.08119 -0.00713 -0.01609 0.82473 45 1D 0 0.07078 0.05971 0.09003 -0.00732 0.05997 46 1D+1 0.06501 0.05626 0.06483 -0.03883 0.01317 47 1D-1 -0.04748 -0.00992 -0.03889 -0.02831 -0.01188 48 1D+2 -0.07069 -0.10687 0.00623 0.03291 -0.03903 49 1D-2 0.12453 0.00048 0.07627 -0.01287 0.07774 50 18 O 1S 0.06778 -0.34651 0.00773 0.10620 -0.04697 51 1PX 0.17775 -0.59307 -0.05748 0.38421 -0.09442 52 1PY -0.10135 0.09179 0.53969 -0.05722 -0.07409 53 1PZ -0.02914 0.37006 -0.00331 0.47040 0.17449 54 19 O 1S 0.04463 0.15185 -0.29190 -0.06369 -0.04647 55 1PX -0.16761 0.22937 0.50826 0.14479 -0.00561 56 1PY 0.10102 0.39343 -0.38222 -0.21097 -0.13067 57 1PZ 0.05732 0.14633 -0.29886 0.50506 -0.15441 46 47 48 49 50 46 1D+1 0.09232 47 1D-1 -0.03890 0.03758 48 1D+2 -0.04244 0.00363 0.10778 49 1D-2 0.05701 -0.05209 -0.03330 0.16574 50 18 O 1S -0.05772 0.01615 0.07974 -0.04495 1.87575 51 1PX -0.23807 0.07342 0.21426 -0.16115 -0.24972 52 1PY -0.02219 0.11394 -0.09488 -0.33893 0.03295 53 1PZ -0.18030 0.04173 -0.15765 0.06851 0.07560 54 19 O 1S -0.03742 0.04909 -0.00705 -0.09145 0.04103 55 1PX -0.03345 -0.08777 0.26802 0.03254 0.05434 56 1PY -0.18571 0.12643 0.14018 -0.30093 0.09272 57 1PZ 0.12520 -0.10722 -0.04441 -0.13703 -0.00502 51 52 53 54 55 51 1PX 1.44270 52 1PY 0.08896 1.66678 53 1PZ 0.05141 -0.00534 1.64346 54 19 O 1S 0.05456 0.09877 -0.01587 1.88899 55 1PX 0.11432 -0.22675 -0.12171 0.10067 1.56520 56 1PY 0.11880 0.07466 -0.00825 -0.17366 0.17896 57 1PZ -0.10147 0.13106 -0.21997 -0.09091 -0.01251 56 57 56 1PY 1.57740 57 1PZ -0.03355 1.59256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10002 2 1PX 0.00000 0.96570 3 1PY 0.00000 0.00000 0.96930 4 1PZ 0.00000 0.00000 0.00000 0.97306 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08530 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.93229 7 1PY 0.00000 0.94338 8 1PZ 0.00000 0.00000 0.93959 9 3 C 1S 0.00000 0.00000 0.00000 1.12157 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06008 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07337 12 1PZ 0.00000 1.09467 13 4 C 1S 0.00000 0.00000 1.11122 14 1PX 0.00000 0.00000 0.00000 0.96946 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95410 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96206 17 5 C 1S 0.00000 1.10465 18 1PX 0.00000 0.00000 1.12409 19 1PY 0.00000 0.00000 0.00000 1.06631 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05874 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12800 22 1PX 0.00000 0.85587 23 1PY 0.00000 0.00000 0.99626 24 1PZ 0.00000 0.00000 0.00000 0.89699 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12360 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03871 27 1PY 0.00000 1.14753 28 1PZ 0.00000 0.00000 1.01775 29 8 C 1S 0.00000 0.00000 0.00000 1.12079 30 1PX 0.00000 0.00000 0.00000 0.00000 1.11311 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.06567 32 1PZ 0.00000 1.10121 33 9 H 1S 0.00000 0.00000 0.82859 34 10 H 1S 0.00000 0.00000 0.00000 0.85344 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.82742 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85486 37 13 H 1S 0.00000 0.83967 38 14 H 1S 0.00000 0.00000 0.83810 39 15 H 1S 0.00000 0.00000 0.00000 0.84181 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83867 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 1.87620 42 1PX 0.00000 0.78379 43 1PY 0.00000 0.00000 0.86204 44 1PZ 0.00000 0.00000 0.00000 0.82473 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.05997 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 0.09232 47 1D-1 0.00000 0.03758 48 1D+2 0.00000 0.00000 0.10778 49 1D-2 0.00000 0.00000 0.00000 0.16574 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87575 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 1.44270 52 1PY 0.00000 1.66678 53 1PZ 0.00000 0.00000 1.64346 54 19 O 1S 0.00000 0.00000 0.00000 1.88899 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56520 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 1.57740 57 1PZ 0.00000 1.59256 Gross orbital populations: 1 1 1 C 1S 1.10002 2 1PX 0.96570 3 1PY 0.96930 4 1PZ 0.97306 5 2 C 1S 1.08530 6 1PX 0.93229 7 1PY 0.94338 8 1PZ 0.93959 9 3 C 1S 1.12157 10 1PX 1.06008 11 1PY 1.07337 12 1PZ 1.09467 13 4 C 1S 1.11122 14 1PX 0.96946 15 1PY 0.95410 16 1PZ 0.96206 17 5 C 1S 1.10465 18 1PX 1.12409 19 1PY 1.06631 20 1PZ 1.05874 21 6 C 1S 1.12800 22 1PX 0.85587 23 1PY 0.99626 24 1PZ 0.89699 25 7 C 1S 1.12360 26 1PX 1.03871 27 1PY 1.14753 28 1PZ 1.01775 29 8 C 1S 1.12079 30 1PX 1.11311 31 1PY 1.06567 32 1PZ 1.10121 33 9 H 1S 0.82859 34 10 H 1S 0.85344 35 11 H 1S 0.82742 36 12 H 1S 0.85486 37 13 H 1S 0.83967 38 14 H 1S 0.83810 39 15 H 1S 0.84181 40 16 H 1S 0.83867 41 17 S 1S 1.87620 42 1PX 0.78379 43 1PY 0.86204 44 1PZ 0.82473 45 1D 0 0.05997 46 1D+1 0.09232 47 1D-1 0.03758 48 1D+2 0.10778 49 1D-2 0.16574 50 18 O 1S 1.87575 51 1PX 1.44270 52 1PY 1.66678 53 1PZ 1.64346 54 19 O 1S 1.88899 55 1PX 1.56520 56 1PY 1.57740 57 1PZ 1.59256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.008089 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.900562 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.349700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.996834 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.353782 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.877118 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.327588 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.400776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828589 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853440 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827418 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854864 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839670 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838105 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810146 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628689 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624147 Mulliken charges: 1 1 C -0.008089 2 C 0.099438 3 C -0.349700 4 C 0.003166 5 C -0.353782 6 C 0.122882 7 C -0.327588 8 C -0.400776 9 H 0.171411 10 H 0.146560 11 H 0.172582 12 H 0.145136 13 H 0.160330 14 H 0.161895 15 H 0.158192 16 H 0.161327 17 S 1.189854 18 O -0.628689 19 O -0.624147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008089 2 C 0.099438 3 C -0.178289 4 C 0.149725 5 C -0.181201 6 C 0.268017 7 C -0.009066 8 C -0.077554 17 S 1.189854 18 O -0.628689 19 O -0.624147 APT charges: 1 1 C -0.023527 2 C 0.219196 3 C -0.612432 4 C 0.309548 5 C -0.744530 6 C 0.339108 7 C -0.397934 8 C -0.519307 9 H 0.185957 10 H 0.163255 11 H 0.217049 12 H 0.145202 13 H 0.166713 14 H 0.170381 15 H 0.215829 16 H 0.218238 17 S 1.275799 18 O -0.762031 19 O -0.566540 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023527 2 C 0.219196 3 C -0.426475 4 C 0.472803 5 C -0.527481 6 C 0.484310 7 C -0.015391 8 C -0.130689 17 S 1.275799 18 O -0.762031 19 O -0.566540 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4726 Y= 0.3389 Z= 0.0810 Tot= 2.4970 N-N= 3.477641571745D+02 E-N=-6.237559213845D+02 KE=-3.449015344388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170735 -0.928022 2 O -1.109364 -1.039638 3 O -1.070091 -0.910582 4 O -1.018430 -1.022805 5 O -0.994986 -1.003380 6 O -0.902395 -0.909154 7 O -0.850855 -0.862412 8 O -0.774920 -0.775783 9 O -0.749837 -0.639451 10 O -0.719559 -0.713602 11 O -0.636351 -0.628317 12 O -0.612124 -0.580060 13 O -0.603502 -0.608306 14 O -0.586169 -0.493953 15 O -0.547642 -0.401885 16 O -0.543861 -0.468356 17 O -0.528224 -0.520668 18 O -0.521174 -0.435084 19 O -0.514935 -0.520566 20 O -0.494116 -0.478168 21 O -0.473590 -0.384959 22 O -0.457188 -0.441296 23 O -0.444292 -0.383668 24 O -0.437595 -0.394300 25 O -0.426626 -0.333408 26 O -0.405888 -0.387265 27 O -0.375550 -0.363661 28 O -0.350535 -0.278894 29 O -0.314144 -0.337437 30 V -0.032857 -0.297180 31 V -0.015023 -0.161505 32 V 0.014972 -0.156403 33 V 0.024362 -0.268625 34 V 0.047548 -0.207680 35 V 0.079101 -0.202454 36 V 0.097068 -0.080006 37 V 0.130781 -0.220406 38 V 0.134652 -0.223534 39 V 0.148246 -0.239203 40 V 0.163242 -0.183416 41 V 0.169337 -0.213331 42 V 0.184622 -0.243098 43 V 0.193210 -0.210247 44 V 0.202726 -0.185520 45 V 0.207500 -0.241331 46 V 0.209043 -0.240912 47 V 0.211133 -0.227792 48 V 0.215972 -0.239459 49 V 0.219401 -0.240659 50 V 0.221917 -0.234875 51 V 0.226231 -0.247094 52 V 0.233681 -0.249050 53 V 0.269964 -0.070478 54 V 0.280096 -0.125985 55 V 0.285782 -0.105895 56 V 0.291391 -0.109247 57 V 0.322455 -0.042689 Total kinetic energy from orbitals=-3.449015344388D+01 Exact polarizability: 120.736 -11.409 119.325 -18.426 3.486 76.853 Approx polarizability: 95.245 -15.575 98.092 -20.915 3.371 65.975 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 --- -453.5676 -1.2333 -0.9311 -0.2864 0.2692 0.4797 Low frequencies --- 1.1655 57.3937 91.8895 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2511760 41.3823807 34.4256593 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 -- -453.5676 57.3937 91.8895 Red. masses -- 9.1996 3.7856 7.4140 Frc consts -- 1.1151 0.0073 0.0369 IR Inten -- 35.5329 0.1064 6.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 2 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 3 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 4 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 5 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 6 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 7 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 8 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 9 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 10 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 11 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 12 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 13 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 14 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 15 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 16 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 0.32 -0.02 0.13 17 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 -0.11 0.01 0.00 18 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 19 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.8052 175.8609 223.0154 Red. masses -- 6.3129 10.7381 5.6722 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2263 6.3285 16.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 2 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 3 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 4 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 5 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 6 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 7 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 8 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 10 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 11 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 12 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 13 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 14 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 15 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 16 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 17 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 18 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7390 307.3350 329.2980 Red. masses -- 4.4660 12.7368 2.6948 Frc consts -- 0.1803 0.7088 0.1722 IR Inten -- 0.1913 57.4937 7.5273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 2 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 3 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 4 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 5 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 6 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 7 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 8 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 9 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 10 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 11 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 12 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 13 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 14 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 15 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 16 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 18 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 19 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 10 11 12 A A A Frequencies -- 340.1393 402.0460 429.1307 Red. masses -- 11.7560 2.5724 3.0362 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9652 0.1843 7.8668 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 2 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 3 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 4 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 5 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 6 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 7 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 8 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 11 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 14 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 15 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 16 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 17 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 18 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9205 492.4351 550.1948 Red. masses -- 2.7989 3.6319 3.5548 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.3050 3.6402 2.4822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 2 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 3 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 4 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 5 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 6 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 7 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 8 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 11 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 12 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 14 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 15 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 17 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2476 604.6280 721.5863 Red. masses -- 1.1494 1.4051 3.4749 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5070 4.0152 4.1228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 2 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 3 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 4 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 5 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 6 6 -0.04 0.02 -0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 7 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 8 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 9 1 0.12 0.00 0.14 0.08 -0.06 0.08 0.23 0.03 0.33 10 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 11 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 12 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 13 1 -0.16 0.08 -0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 14 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 15 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 16 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 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 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7333 824.2777 840.9452 Red. masses -- 1.3368 5.2221 3.0403 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6962 0.1223 1.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 2 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 3 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 4 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 5 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 6 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 7 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 8 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 9 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 11 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 12 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 13 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 14 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 15 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 16 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 17 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5485 920.2143 945.9427 Red. masses -- 2.6206 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6624 4.4340 7.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 2 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 3 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 4 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 5 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 6 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 7 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 8 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 9 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 10 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 11 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 12 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 14 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 15 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 16 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 17 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 950.0931 981.8119 988.0928 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4850 13.3460 44.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 2 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 3 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 4 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 5 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 6 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 7 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 8 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 10 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 11 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 12 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 13 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 14 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 15 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 16 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 17 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 18 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0042 1039.1593 1137.3020 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1715 115.9159 13.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 2 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 3 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 6 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 7 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 8 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 9 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 11 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 12 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 14 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 15 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 16 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 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 31 32 33 A A A Frequencies -- 1146.7188 1160.5684 1182.5687 Red. masses -- 1.4846 11.1911 1.0784 Frc consts -- 1.1502 8.8810 0.8885 IR Inten -- 40.8778 200.9786 2.6809 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 2 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 3 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 4 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 5 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 6 6 0.01 -0.07 -0.05 -0.09 0.00 -0.05 0.02 -0.01 -0.02 7 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 8 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 9 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 10 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 11 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 12 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 13 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 14 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 15 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 16 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 17 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 18 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5091 1305.5603 1328.9128 Red. masses -- 1.3882 1.3337 1.2450 Frc consts -- 1.2668 1.3394 1.2954 IR Inten -- 0.3013 15.3382 17.5454 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 2 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 3 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 4 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 5 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 6 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 7 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 8 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 10 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 11 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 12 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 13 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 14 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 15 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 16 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2649 1371.2640 1435.2412 Red. masses -- 1.3859 2.4109 4.2105 Frc consts -- 1.4755 2.6710 5.1101 IR Inten -- 5.1540 31.9773 6.5390 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 2 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 3 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 4 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 5 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 6 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 7 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 8 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 10 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 11 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 12 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 13 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 14 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 15 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 16 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9656 1604.8939 1763.8580 Red. masses -- 10.2208 8.7242 9.9427 Frc consts -- 13.5487 13.2394 18.2257 IR Inten -- 258.6724 48.8472 7.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 2 6 0.00 0.04 0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 3 6 -0.11 -0.29 0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 4 6 -0.04 0.52 0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 5 6 0.29 -0.28 -0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 6 6 -0.28 0.02 0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 7 6 0.03 0.00 -0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 8 6 0.02 -0.01 -0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 9 1 0.02 -0.20 0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 10 1 0.06 0.09 0.05 -0.12 0.30 0.09 0.00 0.01 0.03 11 1 0.10 0.01 0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 12 1 -0.12 0.01 0.23 0.04 0.18 0.02 0.06 0.00 -0.04 13 1 -0.02 0.04 0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 14 1 0.01 0.05 -0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 15 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 16 1 -0.02 -0.03 0.03 0.03 -0.02 -0.02 0.08 -0.23 -0.09 17 16 -0.01 0.03 0.02 -0.01 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 0.08 -0.08 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2057 2723.4186 2729.5739 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0621 4.7830 4.8046 IR Inten -- 7.0236 37.1382 41.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 7 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 8 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 9 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 10 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 11 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 12 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 13 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 14 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 15 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 16 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 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 -- 2736.1588 2739.2814 2750.0862 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5859 34.8265 135.0696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 4 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 5 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 11 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 15 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2480 2780.2988 2790.1354 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5071 217.5000 151.8383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 8 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 11 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 12 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 13 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 14 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 15 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 16 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.760441915.386162100.92163 X 0.99861 0.02360 -0.04719 Y -0.02259 0.99950 0.02198 Z 0.04769 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94223 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.5 (Joules/Mol) 82.43271 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.78 253.02 320.87 (Kelvin) 376.58 442.19 473.79 489.38 578.45 617.42 654.53 708.50 791.61 862.18 869.92 1038.20 1127.62 1185.95 1209.93 1242.45 1323.98 1361.00 1366.97 1412.61 1421.64 1476.19 1495.12 1636.32 1649.87 1669.80 1701.45 1790.57 1878.41 1912.01 1934.09 1972.94 2064.99 2158.11 2309.08 2537.80 2544.05 3918.39 3927.24 3936.72 3941.21 3956.76 3984.33 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103167D-43 -43.986460 -101.282567 Total V=0 0.273569D+17 16.437067 37.847745 Vib (Bot) 0.155969D-57 -57.806963 -133.105451 Vib (Bot) 1 0.359907D+01 0.556190 1.280676 Vib (Bot) 2 0.223678D+01 0.349623 0.805038 Vib (Bot) 3 0.139235D+01 0.143747 0.330989 Vib (Bot) 4 0.114371D+01 0.058317 0.134281 Vib (Bot) 5 0.885823D+00 -0.052653 -0.121238 Vib (Bot) 6 0.741446D+00 -0.129921 -0.299154 Vib (Bot) 7 0.616215D+00 -0.210268 -0.484160 Vib (Bot) 8 0.567653D+00 -0.245917 -0.566246 Vib (Bot) 9 0.545861D+00 -0.262918 -0.605391 Vib (Bot) 10 0.442658D+00 -0.353931 -0.814957 Vib (Bot) 11 0.406303D+00 -0.391150 -0.900657 Vib (Bot) 12 0.375452D+00 -0.425446 -0.979625 Vib (Bot) 13 0.335990D+00 -0.473674 -1.090674 Vib (Bot) 14 0.285178D+00 -0.544885 -1.254643 Vib (Bot) 15 0.249372D+00 -0.603153 -1.388811 Vib (Bot) 16 0.245785D+00 -0.609444 -1.403298 Vib (V=0) 0.413584D+03 2.616564 6.024861 Vib (V=0) 1 0.413364D+01 0.616332 1.419157 Vib (V=0) 2 0.279198D+01 0.445913 1.026752 Vib (V=0) 3 0.197940D+01 0.296534 0.682794 Vib (V=0) 4 0.174823D+01 0.242599 0.558605 Vib (V=0) 5 0.151719D+01 0.181041 0.416862 Vib (V=0) 6 0.139428D+01 0.144351 0.332380 Vib (V=0) 7 0.129355D+01 0.111783 0.257390 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124025D+01 0.093508 0.215310 Vib (V=0) 10 0.116779D+01 0.067366 0.155115 Vib (V=0) 11 0.114427D+01 0.058528 0.134765 Vib (V=0) 12 0.112527D+01 0.051257 0.118024 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105714D+01 0.024134 0.055572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772661D+06 5.887989 13.557595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001166 0.000001873 -0.000000233 2 6 -0.000003828 -0.000001292 -0.000002688 3 6 -0.000000347 0.000009165 0.000007714 4 6 0.000002011 -0.000013966 0.000000142 5 6 0.000013567 0.000004396 -0.000006705 6 6 -0.000006103 0.000002488 0.000007885 7 6 -0.000000037 -0.000000071 -0.000000173 8 6 0.000001688 0.000000588 0.000001920 9 1 -0.000001266 0.000000139 -0.000002503 10 1 -0.000000881 -0.000000027 -0.000000812 11 1 -0.000000564 -0.000000264 -0.000000822 12 1 -0.000002417 -0.000000777 -0.000000483 13 1 0.000000031 0.000000089 0.000000385 14 1 0.000000079 0.000000161 0.000000361 15 1 -0.000000048 0.000000002 -0.000000052 16 1 -0.000000057 0.000000005 -0.000000105 17 16 0.000003014 0.000012220 -0.000006687 18 8 0.000001269 -0.000000023 -0.000000643 19 8 -0.000004945 -0.000014705 0.000003498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014705 RMS 0.000004603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014178 RMS 0.000002917 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 --- -0.06425 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04200 0.04422 0.04655 Eigenvalues --- 0.06075 0.07776 0.07989 0.08516 0.08589 Eigenvalues --- 0.09248 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18471 0.22899 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28713 0.36840 0.37731 0.39065 0.45016 Eigenvalues --- 0.49934 0.53987 0.61819 0.75673 0.76880 Eigenvalues --- 0.83754 Eigenvectors required to have negative eigenvalues: R13 R19 D23 D15 D24 1 -0.77733 0.21986 -0.18899 0.18257 -0.16066 R8 R6 D31 R10 D5 1 -0.15880 0.15196 0.14971 0.14621 -0.14244 Angle between quadratic step and forces= 77.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R2 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R3 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R4 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R5 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R6 2.62299 0.00001 0.00000 0.00001 0.00001 2.62300 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 2.66844 -0.00001 0.00000 -0.00001 -0.00001 2.66843 R9 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62393 0.00001 0.00000 0.00001 0.00001 2.62393 R11 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R12 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R13 3.67294 0.00000 0.00000 0.00011 0.00011 3.67305 R14 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R15 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78070 0.00001 0.00000 0.00003 0.00003 2.78073 A1 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A2 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A3 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10577 A4 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A5 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A6 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A7 2.09834 0.00000 0.00000 0.00003 0.00003 2.09838 A8 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A9 2.09271 0.00000 0.00000 -0.00002 -0.00002 2.09269 A10 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A11 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A12 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A14 2.09724 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A16 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 A17 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A18 1.58669 0.00000 0.00000 0.00003 0.00003 1.58672 A19 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A20 1.70033 -0.00001 0.00000 -0.00008 -0.00008 1.70025 A21 1.66687 0.00000 0.00000 0.00004 0.00004 1.66690 A22 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A23 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24488 0.00000 0.00000 -0.00002 -0.00002 2.24486 A29 2.08081 -0.00001 0.00000 -0.00004 -0.00004 2.08077 D1 0.07296 0.00000 0.00000 0.00013 0.00013 0.07309 D2 -3.07379 0.00000 0.00000 0.00022 0.00022 -3.07357 D3 -3.05074 0.00000 0.00000 0.00013 0.00013 -3.05061 D4 0.08569 0.00000 0.00000 0.00022 0.00022 0.08592 D5 -0.53469 0.00000 0.00000 0.00000 0.00000 -0.53469 D6 2.88151 0.00000 0.00000 -0.00002 -0.00002 2.88149 D7 1.19440 0.00000 0.00000 -0.00008 -0.00008 1.19432 D8 2.58966 0.00000 0.00000 0.00000 0.00000 2.58967 D9 -0.27732 0.00000 0.00000 -0.00002 -0.00002 -0.27734 D10 -1.96443 0.00000 0.00000 -0.00008 -0.00008 -1.96450 D11 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D12 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D13 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11138 D14 0.02709 0.00000 0.00000 0.00000 0.00000 0.02709 D15 0.41293 0.00000 0.00000 -0.00018 -0.00018 0.41275 D16 -3.09124 0.00000 0.00000 -0.00016 -0.00016 -3.09140 D17 -2.72361 0.00000 0.00000 -0.00027 -0.00027 -2.72388 D18 0.05540 0.00000 0.00000 -0.00025 -0.00025 0.05515 D19 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D20 -3.12879 0.00000 0.00000 -0.00003 -0.00003 -3.12882 D21 3.13565 0.00000 0.00000 0.00006 0.00006 3.13571 D22 0.00733 0.00000 0.00000 0.00007 0.00007 0.00740 D23 -0.46932 0.00000 0.00000 0.00008 0.00008 -0.46924 D24 2.80834 0.00000 0.00000 0.00005 0.00005 2.80839 D25 3.04721 0.00000 0.00000 0.00006 0.00006 3.04726 D26 0.04168 0.00000 0.00000 0.00002 0.00002 0.04170 D27 -0.00412 0.00000 0.00000 0.00006 0.00006 -0.00406 D28 -2.98920 0.00000 0.00000 0.00000 0.00000 -2.98920 D29 3.00286 0.00000 0.00000 0.00010 0.00010 3.00296 D30 0.01778 0.00000 0.00000 0.00003 0.00003 0.01782 D31 0.51200 0.00000 0.00000 -0.00011 -0.00011 0.51189 D32 -2.91544 0.00000 0.00000 -0.00009 -0.00009 -2.91553 D33 -1.15141 0.00000 0.00000 -0.00010 -0.00010 -1.15151 D34 -2.78773 0.00000 0.00000 -0.00004 -0.00004 -2.78777 D35 0.06801 0.00000 0.00000 -0.00002 -0.00002 0.06798 D36 1.83204 0.00000 0.00000 -0.00004 -0.00004 1.83201 D37 -1.19690 0.00000 0.00000 0.00007 0.00007 -1.19683 D38 0.89805 0.00000 0.00000 0.00009 0.00009 0.89814 D39 3.03640 0.00000 0.00000 0.00008 0.00008 3.03648 D40 -1.85581 0.00000 0.00000 -0.00006 -0.00006 -1.85587 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.039809D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3399 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.388 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0917 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R9 R(4,10) 1.092 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0854 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0915 -DE/DX = 0.0 ! ! R13 R(6,19) 1.9436 -DE/DX = 0.0 ! ! R14 R(7,13) 1.0812 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0808 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0793 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.3001 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0402 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.6518 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.2059 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3315 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.4619 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2262 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.488 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.9033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.8056 -DE/DX = 0.0 ! ! A11 A(3,4,10) 120.4027 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.336 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.0591 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.1633 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.1511 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.6153 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.2102 -DE/DX = 0.0 ! ! A18 A(1,6,19) 90.9107 -DE/DX = 0.0 ! ! A19 A(5,6,12) 121.2131 -DE/DX = 0.0 ! ! A20 A(5,6,19) 97.4218 -DE/DX = 0.0 ! ! A21 A(12,6,19) 95.5045 -DE/DX = 0.0 ! ! A22 A(1,7,13) 123.5169 -DE/DX = 0.0 ! ! A23 A(1,7,15) 123.4456 -DE/DX = 0.0 ! ! A24 A(13,7,15) 113.0372 -DE/DX = 0.0 ! ! A25 A(2,8,14) 123.6749 -DE/DX = 0.0 ! ! A26 A(2,8,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(14,8,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6223 -DE/DX = 0.0 ! ! A29 A(6,19,17) 119.2217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.1801 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -176.1153 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -174.7947 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 4.9099 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -30.6357 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 165.0981 -DE/DX = 0.0 ! ! D7 D(2,1,6,19) 68.4341 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 148.3768 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -15.8894 -DE/DX = 0.0 ! ! D10 D(7,1,6,19) -112.5534 -DE/DX = 0.0 ! ! D11 D(2,1,7,13) 0.6533 -DE/DX = 0.0 ! ! D12 D(2,1,7,15) -179.5255 -DE/DX = 0.0 ! ! D13 D(6,1,7,13) -178.2693 -DE/DX = 0.0 ! ! D14 D(6,1,7,15) 1.5519 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 23.6591 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -177.115 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -156.0516 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 3.1742 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -0.0274 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) -179.2666 -DE/DX = 0.0 ! ! D21 D(3,2,8,14) 179.6593 -DE/DX = 0.0 ! ! D22 D(3,2,8,16) 0.4202 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -26.8899 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 160.9062 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 174.592 -DE/DX = 0.0 ! ! D26 D(9,3,4,10) 2.3881 -DE/DX = 0.0 ! ! D27 D(3,4,5,6) -0.2362 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -171.2683 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 172.0511 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 1.019 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3356 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -167.0426 -DE/DX = 0.0 ! ! D33 D(4,5,6,19) -65.9708 -DE/DX = 0.0 ! ! D34 D(11,5,6,1) -159.7252 -DE/DX = 0.0 ! ! D35 D(11,5,6,12) 3.8966 -DE/DX = 0.0 ! ! D36 D(11,5,6,19) 104.9684 -DE/DX = 0.0 ! ! D37 D(1,6,19,17) -68.5776 -DE/DX = 0.0 ! ! D38 D(5,6,19,17) 51.4544 -DE/DX = 0.0 ! ! D39 D(12,6,19,17) 173.9731 -DE/DX = 0.0 ! ! D40 D(18,17,19,6) -106.3299 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|HNT14|08-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-1.5567883107,-0.3510430361,0.2121620887|C,-1 .0410454862,0.9162098009,-0.372755902|C,0.2011040687,0.7851010092,-1.1 626116553|C,0.5415173623,-0.4339962004,-1.7322897952|C,0.0844732961,-1 .6346447232,-1.1461884389|C,-0.6962737759,-1.5467259092,-0.0013315417| C,-2.7180868018,-0.4543136014,0.872444639|C,-1.6469821383,2.1021811003 ,-0.2126015297|H,0.6247644472,1.7091284813,-1.5607565836|H,1.261247193 ,-0.4790465754,-2.5522582013|H,0.4592521243,-2.5905804231,-1.498193801 5|H,-0.9028170091,-2.4261332227,0.6113989019|H,-3.3910735562,0.3770174 209,1.0302927924|H,-2.5569961539,2.2379214304,0.351612685|H,-3.0800831 689,-1.3786196779,1.3000123308|H,-1.2802804576,3.0201946711,-0.6457738 833|S,1.4208545622,0.3740482964,0.7495699783|O,2.7759093865,0.45751201 7,0.301405737|O,0.6660784185,-0.814943858,1.1760421793||Version=EM64W- G09RevD.01|State=1-A|HF=0.0064406|RMSD=1.038e-009|RMSF=4.603e-006|Zero Point=0.1313649|Thermal=0.1415894|Dipole=-0.9713467,0.145648,-0.019282 |DipoleDeriv=-0.0967553,-0.0045735,0.0195704,-0.0714074,0.1117347,0.02 5887,0.1831552,0.020642,-0.0855614,0.4629749,-0.1643593,-0.0038642,0.0 937497,0.0336171,-0.038706,-0.1646816,0.2810678,0.1609953,-0.5882839,0 .0018395,-0.0881939,-0.2069066,-0.6609378,0.021855,-0.4603097,-0.47497 83,-0.5880757,-0.0188327,0.1820563,0.0073203,0.5006414,0.9148461,-0.03 50578,0.0312391,0.0227117,0.0326317,-0.7568079,-0.3663661,0.1942039,-0 .1722578,-0.8241289,-0.0114185,0.2225807,0.3741114,-0.6526544,0.56639, 0.0590829,0.1582371,-0.293594,-0.1102574,0.2829626,-0.2165395,-0.27451 51,0.5611911,-0.463663,-0.0801007,0.0451891,0.0402063,-0.3590928,-0.01 08435,-0.0171708,0.0262118,-0.3710461,-0.511814,0.1277825,-0.0376837,0 .0758739,-0.6010625,0.0180804,0.0111889,-0.0952131,-0.4450456,0.133065 8,0.1055399,-0.0222472,0.0392632,0.2414486,-0.1080531,0.0302377,-0.043 2172,0.1833564,0.1718103,-0.0149748,-0.1228854,-0.0024875,0.0652937,0. 0030557,-0.0596599,0.0644777,0.2526598,0.1719315,-0.0444789,-0.0092606 ,-0.0488883,0.3115856,0.1309706,0.0322121,0.0898227,0.1676306,0.076193 ,0.0166376,-0.0027369,0.0643816,0.2305125,-0.0785002,-0.0180166,-0.134 8141,0.1289006,0.2591895,0.0082515,-0.0324794,-0.1370732,0.0702684,0.0 865696,0.0122453,0.0225797,0.1706813,0.2214352,-0.1665678,0.0205998,-0 .0273524,0.1237068,0.0271515,-0.0180617,0.0988088,0.1659998,0.1960762, 0.0609036,-0.0226931,0.148731,0.2506691,-0.086477,-0.0499988,-0.051199 5,0.2007428,0.1337931,0.0840122,0.0079766,-0.0201373,0.3362852,-0.0398 697,0.0332031,-0.0779581,0.1846345,2.0604682,0.5095563,0.2939816,-0.29 58758,0.7783927,-0.4149926,-0.042277,-0.4046754,0.9885353,-1.3944572,- 0.3281493,-0.3399294,0.1262116,-0.5573587,0.0181529,0.4189194,0.201297 7,-0.3342759,-0.6227549,0.0139004,-0.0650048,0.1869242,-0.3555972,0.20 92314,0.0717295,0.3548148,-0.7212669|Polar=120.3861154,10.7730254,118. 792561,-19.5390623,-4.6225409,77.7347821|HyperPolar=267.9118741,114.48 33293,-30.2219606,-41.5765447,361.3398049,27.6994616,-172.5460455,158. 5763987,-48.7873846,203.8017453|PG=C01 [X(C8H8O2S1)]|NImag=1||0.726798 65,-0.01272805,0.53376713,-0.31630682,-0.08093785,0.35283411,-0.079179 36,-0.05994319,0.02131724,0.51305929,-0.04379552,-0.18432892,0.0494022 6,-0.18020684,0.81721569,0.01906849,0.06108079,-0.09364318,-0.19840291 ,-0.01210859,0.28406266,-0.01585077,-0.01445197,0.01845670,-0.18896465 ,0.00348066,0.08260919,0.38924599,-0.01968289,-0.00280320,0.01782956,0 .00424999,-0.05466106,0.00447867,-0.05207254,0.67475299,0.02263413,0.0 0986095,-0.00531816,0.09676797,-0.00608632,-0.10451068,-0.22700478,0.0 6156457,0.26385836,-0.00517219,-0.00025944,0.00162980,-0.01525636,0.02 563211,0.01841436,-0.08376899,0.08734001,0.04816995,0.32447719,-0.0020 5406,0.00006456,-0.00655612,0.02602214,-0.01145776,-0.03542439,0.08853 009,-0.31771727,-0.05111064,-0.00142406,0.67632071,0.00151904,-0.00104 515,-0.00259671,0.01626998,-0.01917934,-0.01330896,0.05029723,-0.14870 928,-0.11988776,-0.21719739,0.02973003,0.43183304,-0.01707257,0.017511 11,0.02647424,-0.00565205,0.00262918,0.00735487,0.00839624,-0.02392378 ,-0.03745242,-0.09634852,-0.02592544,0.04109914,0.32386900,0.02078660, -0.00480248,-0.01676647,-0.00163096,-0.00197112,0.00646830,-0.00857029 ,-0.08256120,-0.03296172,-0.09209045,-0.24510435,0.12115370,-0.0077381 7,0.60041409,0.01571982,-0.01572641,-0.01669012,0.00387456,-0.00096277 ,-0.01191842,0.00143481,0.02761065,0.05634702,0.03919024,0.03266373,-0 .11073120,-0.24708535,-0.00632052,0.49337208,-0.10033287,0.07947197,0. 00690681,0.01076787,0.00211742,-0.00381584,-0.01163256,-0.00277710,-0. 00833640,-0.00931609,-0.01156117,0.02328018,-0.18824040,0.01904621,0.1 9558819,0.38118388,0.08723109,-0.18651118,-0.01465904,0.00889191,-0.04 130000,0.00938778,-0.00444794,-0.01810688,-0.01571884,-0.01726251,0.02 674112,0.02254034,-0.00839173,-0.08207142,0.01583434,-0.09088966,0.473 73228,0.01900565,-0.02049638,-0.05514983,-0.00460348,0.00916428,0.0162 4229,-0.00773046,-0.02689245,-0.05508995,0.03114276,0.10707814,-0.0353 8158,0.13029090,-0.06678797,-0.25253799,-0.29862779,-0.08825298,0.4341 9709,-0.44695380,-0.03384987,0.22017375,-0.01904626,-0.02811302,0.0189 6858,-0.00106010,-0.00049535,0.00069296,0.00031431,-0.00068972,-0.0000 5792,0.00100366,0.00299839,-0.00067095,-0.04063815,0.02196935,0.019086 93,0.67373039,-0.03319505,-0.06860194,0.02203067,-0.02366730,-0.008633 64,0.01552028,-0.00163980,-0.00127731,0.00284125,-0.00046846,-0.003069 06,0.00026339,0.00330407,-0.00081718,-0.00251393,0.02360312,-0.0025110 9,-0.01077851,-0.00139140,0.41572154,0.21887829,0.02280917,-0.18167755 ,0.01859101,0.01916390,-0.00940841,0.00186920,0.00045496,-0.00047525,- 0.00002393,0.00181641,-0.00017431,-0.00120706,-0.00144087,0.00236712,0 .02056534,-0.01199807,-0.00337742,-0.29510437,-0.07081564,0.30661808,0 .01078903,0.00203555,-0.00475268,-0.16631854,0.20081043,0.03005168,-0. 03194141,0.03344324,0.01987628,-0.00250054,-0.00585241,0.00174593,0.00 294973,0.00229117,-0.00297038,-0.00197246,0.00044885,0.00344221,-0.001 90874,-0.00354271,0.00255107,0.42516460,-0.00113405,-0.05362632,0.0122 6055,0.19997073,-0.45917770,-0.05065907,0.03069592,-0.01256592,-0.0147 8065,-0.00074694,0.00417526,0.00005812,-0.00091936,-0.00147692,0.00088 081,-0.00020019,-0.00254299,0.00086787,0.00226881,-0.00428222,-0.00049 514,-0.19064652,0.73880727,-0.00345909,0.01093760,0.00560477,0.0295939 3,-0.05118286,-0.06600803,0.02079978,-0.01832617,-0.00416753,0.0020987 0,0.00391082,-0.00036741,-0.00205047,-0.00169487,0.00271723,0.00157058 ,-0.00002023,-0.00276182,0.00140742,0.00294892,-0.00019817,-0.15676482 ,0.00047811,0.22834441,-0.00190277,0.00131865,0.00153565,-0.01818815,- 0.01797099,0.01780473,-0.06208895,-0.05932317,0.02688738,0.00463769,-0 .00123937,-0.00119322,0.00423228,0.00188462,0.00035305,0.00087771,0.00 109910,0.00215394,-0.00002653,-0.00069245,0.00012103,-0.00155116,0.000 06739,0.00065909,0.07599735,0.00039123,0.00027179,-0.00044454,-0.00815 180,0.00098265,0.00530083,-0.06082905,-0.16567606,0.05650018,-0.006685 16,-0.04247810,0.00241058,0.00135439,-0.00120373,-0.00235946,-0.000072 68,0.00050950,0.00078978,0.00018029,-0.00002224,-0.00006889,0.00027668 ,-0.00048939,-0.00010134,0.07163882,0.21035287,0.00151078,0.00062477,- 0.00016606,0.01597637,0.01213142,-0.00724135,0.02702997,0.05913978,-0. 05792891,-0.00242844,-0.01000967,0.00658511,0.00447730,-0.00082751,0.0 0066757,0.00114206,0.00060229,0.00149170,0.00000364,0.00017246,-0.0001 5683,0.00040172,0.00003928,-0.00073306,-0.04346487,-0.06566644,0.06652 682,0.00002760,-0.00003194,-0.00050860,0.00261795,-0.00048510,0.003441 88,-0.00548072,0.01121398,0.01613240,-0.11973599,0.00109680,0.08656977 ,-0.00608855,-0.00624631,0.01472306,0.00239179,-0.00008812,0.00454897, 0.00002939,-0.00006410,-0.00002342,0.00015869,0.00007309,-0.00020132,- 0.00054299,0.00030001,-0.00127669,0.12847391,-0.00005249,-0.00004668,0 .00002096,-0.00017588,-0.00210453,-0.00125835,0.01921994,-0.00908117,- 0.02258623,0.00424104,-0.03384348,-0.00621406,-0.01841494,-0.00565197, 0.02079228,-0.00043539,-0.00253812,0.00102736,0.00001970,0.00007490,-0 .00002460,0.00050931,-0.00010362,-0.00020430,0.00065397,-0.00036306,-0 .00056508,-0.00502097,0.05375559,-0.00018161,-0.00003207,-0.00004821,0 .00246190,-0.00134500,0.00179580,0.01627990,-0.01020329,-0.01038131,0. 08598996,-0.00903215,-0.14152920,0.01707962,0.01170180,-0.01410479,0.0 0275265,0.00128267,0.00238460,-0.00010480,-0.00013111,0.00000397,0.000 00588,0.00022993,-0.00015642,-0.00106824,-0.00047821,-0.00060965,-0.12 132087,0.00801015,0.16512679,0.00217814,0.00180184,0.00359898,0.000040 27,-0.00017435,-0.00040388,0.00160830,-0.00040586,0.00322723,0.0054990 4,-0.00706197,0.00013845,-0.05598358,0.05910483,0.01556717,-0.00795726 ,0.01752108,0.02067571,-0.00012038,-0.00023300,-0.00006871,-0.00008616 ,0.00002206,-0.00003688,-0.00004242,-0.00015443,-0.00017126,-0.0003862 3,-0.00063608,-0.00061363,0.05864529,0.00014050,-0.00010923,0.00043171 ,0.00011410,0.00003697,-0.00012626,-0.00078670,-0.00091141,0.00218868, 0.00315436,-0.04129218,-0.00057112,0.05762212,-0.17874124,-0.05342748, 0.00844941,-0.00465191,-0.01186674,-0.00032802,0.00012213,0.00004121,- 0.00012841,0.00025475,-0.00001343,-0.00004690,-0.00037542,-0.00023960, -0.00034511,-0.00017893,0.00039347,-0.06808155,0.22482823,0.00324557,0 .00123682,-0.00007929,0.00022641,-0.00008996,-0.00048106,0.00235107,0. 00237068,0.00218965,-0.00224328,0.00764432,0.00621821,0.02040046,-0.05 212652,-0.05889596,0.01816549,-0.02158830,-0.01231972,0.00023571,-0.00 055940,-0.00006826,-0.00017275,0.00013122,-0.00000289,-0.00005107,0.00 009130,0.00023131,-0.00067603,0.00066523,-0.00006574,-0.03966204,0.063 38767,0.06611293,0.00418218,0.01602494,-0.00457042,-0.00137335,0.00110 513,0.00129099,0.00034734,-0.00008289,0.00044199,0.00283725,-0.0000519 8,0.00390022,-0.00357801,-0.01146369,0.01751118,-0.04100063,-0.0281921 6,0.01873153,-0.00098212,0.00093617,0.00010826,0.00021380,0.00048908,- 0.00026840,-0.00034367,0.00007297,-0.00043792,-0.00043533,-0.00009810, -0.00028272,-0.00106756,-0.00026057,-0.00028284,0.04813520,0.00617064, -0.03089417,0.01156592,0.00188077,-0.00123904,-0.00074015,0.00034412,0 .00105482,0.00145801,0.00148000,-0.00232030,0.00080133,-0.00253381,0.0 0169363,0.00660350,-0.02907407,-0.15305539,0.08531931,0.00055850,-0.00 109371,0.00002047,-0.00045467,-0.00028417,0.00030209,-0.00031292,-0.00 012778,-0.00017560,-0.00016813,0.00018611,-0.00008838,-0.00049644,0.00 087099,-0.00048649,0.02825989,0.19071465,0.00024272,0.00280100,0.00466 899,0.00009118,-0.00068746,0.00086061,-0.00005916,-0.00083066,-0.00044 011,0.00449795,0.00107544,-0.00028710,0.01448627,0.02016168,-0.0214509 2,0.01844302,0.08267865,-0.09328894,-0.00017112,-0.00021421,-0.0000147 2,0.00007037,-0.00016153,-0.00010537,-0.00013228,0.00013703,-0.0003199 8,0.00000251,0.00045104,-0.00033339,-0.00038003,-0.00014711,-0.0009550 1,-0.03447906,-0.10168421,0.11152437,-0.02939462,0.02220369,0.01360016 ,-0.00200443,-0.00077213,-0.00062047,0.00025937,0.00015746,-0.00011799 ,0.00009109,-0.00002718,0.00010228,-0.00025645,0.00044099,-0.00011860, -0.00064507,0.00097047,0.00471542,-0.10850762,0.08933280,0.01384055,-0 .00089586,-0.00032566,0.00050054,-0.00001362,-0.00006310,-0.00001701,- 0.00004120,-0.00000728,0.00004121,-0.00019441,0.00008518,0.00004106,0. 00002047,-0.00015171,-0.00006436,0.13461029,0.00891753,0.00212086,-0.0 0336498,-0.00073395,0.00065615,-0.00025676,0.00004497,-0.00057556,-0.0 0072752,0.00024078,0.00133983,-0.00011931,-0.00121028,-0.00025337,0.00 110893,0.00121591,-0.00072283,0.00059833,0.09118754,-0.14837789,-0.023 06307,-0.00035271,-0.00092559,0.00029959,0.00006256,0.00007688,-0.0000 0102,0.00007363,-0.00001275,0.00002960,-0.00005161,-0.00012494,-0.0000 3432,-0.00003059,-0.00010992,0.00005828,-0.11085154,0.16884136,0.01827 922,-0.01082925,-0.00092081,-0.00061732,-0.00060298,-0.00293005,-0.000 19668,-0.00017782,-0.00021921,0.00012883,0.00034324,0.00015521,-0.0007 7161,-0.00001027,0.00023857,0.00416862,0.00167069,0.00516689,0.0128404 8,-0.02210135,-0.04368136,0.00031581,0.00024691,-0.00036428,-0.0000452 1,0.00000743,-0.00001705,0.00002920,0.00000567,0.00000452,-0.00034822, -0.00001223,-0.00017746,-0.00007089,-0.00012909,-0.00005326,-0.0336990 3,0.02344376,0.03404507,-0.00104240,0.00071906,-0.00157352,-0.01964335 ,0.01568489,0.01386714,0.00239745,0.00116690,0.00234310,-0.00007856,0. 00165723,0.00033156,-0.00070313,-0.00072998,0.00093686,0.00021015,-0.0 0050727,-0.00075831,-0.00028798,-0.00011132,0.00012445,-0.17199514,0.0 1922671,0.08129244,0.00006856,-0.00003252,0.00002472,-0.00021321,0.000 06982,0.00004902,0.00002167,0.00007150,0.00004805,-0.00000363,0.000055 94,-0.00009925,0.00053899,0.00005613,-0.00012576,0.19871364,0.00032777 ,-0.00114604,-0.00057271,0.02864621,-0.01065920,-0.01496574,0.00175530 ,-0.00220429,0.00029035,0.00038730,0.00081455,-0.00015675,-0.00048787, -0.00024756,0.00056417,0.00035167,-0.00016762,-0.00058194,0.00009087,- 0.00158735,0.00020298,0.01764643,-0.03655881,-0.01226112,-0.00005289,- 0.00001823,0.00006890,-0.00008438,-0.00004373,-0.00008975,0.00001374,- 0.00003528,0.00000251,-0.00005123,0.00004253,0.00000998,-0.00051363,0. 00027045,0.00027821,-0.03363153,0.05090682,-0.00170500,-0.00089152,-0. 00221322,0.01086040,-0.00727037,0.00018133,0.00329506,0.00052162,0.004 71662,-0.00039610,0.00062720,0.00047297,-0.00005905,-0.00012005,0.0002 1602,0.00011530,0.00012527,-0.00000434,0.00010824,0.00023033,-0.000158 48,0.08212313,-0.01327698,-0.09130769,-0.00000231,0.00006854,-0.000049 20,-0.00033230,0.00013336,-0.00027780,0.00001243,-0.00000508,0.0000092 8,-0.00009146,-0.00002996,-0.00001560,-0.00009796,-0.00006071,0.000298 97,-0.10883848,0.01579169,0.08883963,-0.01803247,-0.02524547,0.0196676 5,0.00001156,0.00112551,0.00429370,-0.00038302,-0.00014582,0.00038472, -0.00011194,-0.00082486,0.00001053,0.00073397,0.00017697,-0.00085320,- 0.00233133,-0.00013811,0.00025396,-0.05580591,-0.05302200,0.02112630,0 .00001965,0.00030139,-0.00026637,-0.00006311,-0.00003695,0.00012973,-0 .00002447,0.00000721,0.00003114,0.00006228,0.00010233,0.00003325,-0.00 053272,0.00057917,0.00024811,0.00591106,0.01093813,-0.00115538,0.00012 672,-0.00006147,0.00011689,0.07080919,-0.01106205,-0.00493740,0.008452 61,0.00032917,-0.00006372,0.00183988,0.00014619,0.00008553,0.00011331, -0.00002122,-0.00044264,0.00010127,0.00060748,-0.00029249,-0.00053250, -0.00088301,0.00156694,-0.00031085,-0.05577494,-0.17613539,0.06410720, -0.00014481,0.00036735,-0.00000835,-0.00002265,-0.00003847,0.00002932, -0.00006934,-0.00001104,0.00002904,0.00006142,0.00018729,0.00002869,0. 00035835,0.00018345,-0.00027780,-0.00014178,-0.02268873,0.00783251,0.0 0034474,0.00004704,-0.00013307,0.06647447,0.20279485,0.01614713,0.0158 9629,-0.00602097,0.00475548,0.00168802,0.00558343,-0.00043999,-0.00000 351,-0.00050932,-0.00002415,0.00014651,-0.00009813,-0.00011915,0.00002 601,-0.00002016,-0.00010546,-0.00068396,-0.00296149,0.02168295,0.06270 097,-0.06875626,-0.00013266,-0.00024072,-0.00029762,0.00016677,0.00002 032,0.00013042,0.00005609,-0.00000691,0.00001963,0.00020443,-0.0000550 9,0.00008943,0.00034991,-0.00013222,0.00027147,0.00154189,0.00189777,0 .00745582,0.00005089,0.00007698,0.00028815,-0.04346955,-0.08126333,0.0 6549758,0.00176008,0.00113127,0.00412692,0.00783332,0.01163394,-0.0034 4163,-0.00177777,0.00043346,-0.00106148,0.00004134,-0.00044365,-0.0000 5173,0.00001595,0.00016087,-0.00025880,-0.00001160,0.00020364,-0.00004 934,0.00003302,-0.00002025,-0.00022202,-0.05934389,-0.05843532,0.02466 677,-0.00044224,0.00056004,0.00041093,0.00008469,-0.00001287,0.0000194 2,0.00001033,-0.00001656,0.00001053,0.00005788,0.00007988,0.00008504,0 .00003710,0.00024982,0.00014956,-0.00861021,-0.01455368,0.01421621,-0. 00017269,-0.00020794,-0.00025332,0.06077757,0.00191259,-0.00216772,0.0 0079779,-0.00079561,-0.04222688,0.01023274,-0.00035511,-0.00071296,-0. 00009216,-0.00041446,-0.00099920,0.00010217,0.00039959,0.00053466,-0.0 0060218,-0.00021241,-0.00014003,0.00071862,0.00031657,0.00027494,-0.00 025401,-0.05626451,-0.17138641,0.06444089,0.00061440,0.00008644,-0.000 35876,0.00009132,0.00006595,-0.00011880,0.00000837,-0.00007604,-0.0000 3198,0.00008301,-0.00011394,0.00007787,-0.00015845,0.00022432,0.000088 73,-0.00399571,0.00051142,0.00431889,-0.00010870,-0.00023991,-0.000009 50,0.05899226,0.21632844,0.00384252,0.00082091,0.00568073,-0.00002894, 0.00267144,0.00613099,-0.00176334,-0.00034434,-0.00216810,0.00019052,- 0.00066245,-0.00016207,0.00025460,0.00020900,-0.00048685,-0.00031892,- 0.00001008,0.00013774,-0.00025293,0.00012332,-0.00024446,0.02393889,0. 06600917,-0.07013791,0.00039517,-0.00035094,0.00023123,0.00012137,-0.0 0008302,0.00017881,0.00000236,0.00003492,0.00000858,0.00017909,0.00004 184,0.00009771,0.00019496,-0.00011198,0.00024274,0.01205227,0.01111432 ,-0.00169403,-0.00019522,0.00001767,-0.00046305,-0.03816191,-0.0794428 4,0.06291450,-0.00256568,-0.00119225,-0.00021586,-0.01853936,0.0048028 5,-0.00363241,-0.00339599,0.00233029,0.00723404,0.00104652,-0.01125160 ,-0.00886493,-0.00188299,0.00241355,0.00327963,-0.01184029,-0.01253680 ,-0.00861569,0.00116018,0.00016638,-0.00050201,0.00015571,-0.00198688, -0.00071235,0.00217041,0.00283572,-0.00219259,0.00155932,0.00007432,-0 .00088017,0.00120812,-0.00147871,-0.00039670,-0.00101563,-0.00114726,- 0.00035442,-0.00059545,0.00040249,-0.00005216,-0.00044724,0.00030010,0 .00076696,-0.00030445,-0.00065645,0.00028371,0.00024523,0.00099096,-0. 00046870,0.57763434,0.00380146,-0.00161754,0.00173152,0.00534624,-0.00 078506,0.00415060,-0.01515701,-0.02333158,-0.03809392,0.00160123,0.041 02671,-0.00404288,-0.01998148,-0.01935335,0.02974524,-0.02731618,-0.02 506286,-0.04135380,-0.00079932,0.00008686,0.00072738,0.00010660,0.0000 4233,-0.00064225,0.00455863,-0.00112497,0.00685205,-0.00001055,0.00012 389,0.00101907,-0.00010732,0.00040924,0.00017504,-0.00157017,0.0006654 7,-0.00213070,0.00002395,-0.00046230,-0.00048296,-0.00039251,-0.000179 18,-0.00023776,0.00013623,0.00039053,-0.00028457,0.00056428,0.00026662 ,0.00023749,0.21023037,0.24949050,-0.00393293,-0.00038196,-0.00130426, -0.01530000,0.00284455,-0.00054579,0.01210377,0.01365360,0.01485301,-0 .00520739,-0.04682732,-0.01607949,0.01595369,0.01345971,-0.02662276,0. 01204592,0.00957146,0.03608338,0.00018146,0.00085125,-0.00081751,0.001 57071,-0.00122870,-0.00120206,-0.00330464,0.00435559,-0.00702267,-0.00 165981,-0.00036418,-0.00187560,-0.00117476,-0.00001440,-0.00083411,-0. 00103106,-0.00082507,-0.00030013,0.00011556,0.00002760,0.00055808,-0.0 0016916,-0.00000439,0.00072753,0.00004884,-0.00013247,0.00008516,-0.00 014996,0.00041295,-0.00002506,-0.17825686,-0.06569138,0.13476007,-0.00 059983,-0.00025283,0.00045834,0.00350128,0.00003669,-0.00186170,-0.011 40622,-0.00182203,-0.01248786,-0.00264706,0.00786494,-0.00073860,-0.00 234893,-0.00399973,0.00131801,0.00106215,-0.00172518,-0.00288360,-0.00 052891,0.00010209,0.00021007,-0.00095387,0.00133665,0.00091390,-0.0009 1344,-0.00147146,0.00077302,-0.00087353,0.00006116,0.00088825,-0.00062 531,0.00111266,0.00050352,0.00011598,0.00059673,-0.00033101,0.00027967 ,-0.00022190,-0.00009444,0.00050852,-0.00008458,-0.00042294,0.00019914 ,0.00029441,-0.00024261,-0.00026472,-0.00075843,0.00011505,-0.42427019 ,-0.05331394,0.14507006,0.45297254,-0.00006712,0.00024147,-0.00001923, 0.00042405,0.00014687,-0.00060883,0.00170503,0.00175751,0.00217251,-0. 00094012,-0.00102678,-0.00037519,-0.00055284,0.00044561,-0.00058648,0. 00003210,-0.00009870,-0.00079603,0.00011055,0.00003780,-0.00008676,0.0 0009462,0.00015049,0.00024471,-0.00077239,-0.00043664,-0.00034180,0.00 033056,-0.00014360,-0.00005454,0.00038829,-0.00010859,0.00016622,0.000 30337,-0.00010236,0.00035438,-0.00005878,0.00007351,-0.00000669,0.0000 4185,0.00001004,-0.00006611,-0.00000607,-0.00012590,0.00006568,-0.0001 5316,-0.00014141,-0.00002047,-0.02317172,-0.01063037,0.00609751,0.0444 9622,0.01844302,-0.00016024,0.00037233,-0.00020363,-0.00134413,0.00028 668,-0.00068846,-0.00306165,0.00322708,0.00848110,-0.00126642,-0.00587 528,-0.00058824,0.00144162,0.00234359,-0.00260722,0.00044008,0.0020125 5,0.00326624,0.00026807,-0.00029938,-0.00000411,-0.00021311,-0.0004039 6,0.00003988,0.00072705,0.00036114,-0.00033526,0.00093270,0.00015492,- 0.00037637,0.00025978,-0.00041288,-0.00021748,0.00002463,-0.00028448,0 .00018868,-0.00008887,0.00016689,-0.00000618,0.00001361,0.00007396,0.0 0014831,-0.00009983,-0.00010763,0.00007461,0.00010964,0.00013220,-0.00 011685,0.13426163,0.01886937,-0.06545986,-0.13927240,-0.01667102,0.058 40478,-0.02763587,0.00573689,-0.01001884,-0.00366637,0.00245828,-0.004 98690,0.01549778,0.02039748,0.04167253,-0.00400893,-0.05676776,0.00283 960,0.03695672,0.02316691,-0.05754189,0.01942616,0.02584532,0.06922484 ,-0.00040496,0.00060355,-0.00083391,0.00001618,-0.00005704,0.00025634, -0.00186461,-0.00011291,-0.00189169,-0.00152144,-0.00000223,-0.0011472 5,-0.00280994,0.00062041,-0.00177650,-0.00557776,-0.00566651,-0.002096 46,0.00080067,0.00006277,0.00126459,0.00043905,0.00000211,0.00033074,- 0.00011107,0.00036822,-0.00045187,-0.00027320,-0.00034557,-0.00009695, -0.12032204,-0.10771781,0.02309152,-0.01320793,-0.02220368,0.00702903, 0.10826450,-0.00590930,0.00512766,-0.00120251,-0.00056852,-0.00042935, -0.00231336,0.01238706,0.01453533,0.04516836,-0.00376428,-0.05073297,0 .00325139,0.02665237,0.02146025,-0.05277221,0.02913417,0.01693106,0.06 255426,0.00174149,0.00009042,-0.00109632,-0.00027680,-0.00037753,0.000 89298,-0.00146422,0.00007405,-0.00147503,-0.00056514,-0.00008335,-0.00 112232,-0.00151924,-0.00010433,-0.00098246,-0.00583146,-0.00607072,-0. 00167186,-0.00014344,0.00065022,0.00043566,0.00030615,0.00024416,0.000 27507,-0.00025167,-0.00064694,0.00016146,-0.00016589,-0.00008767,-0.00 025411,-0.17112150,-0.20995560,0.06419474,0.00774678,-0.00849275,-0.00 394509,0.11360978,0.21786920,-0.01434891,0.00390010,-0.00275641,-0.000 48871,0.00216332,-0.00417424,0.00373019,0.01463802,0.01065346,-0.00266 635,-0.01954159,-0.00407239,0.00943354,0.00353444,-0.03986179,0.006021 14,0.00722639,0.01390552,0.00071189,-0.00026917,0.00022359,-0.00108809 ,0.00004435,0.00110378,-0.00154180,-0.00057291,-0.00128380,-0.00055810 ,0.00004551,0.00024475,-0.00082736,0.00041385,-0.00076197,-0.00102246, -0.00153658,-0.00004703,0.00013083,0.00010850,0.00020414,0.00043017,0. 00015818,-0.00017817,-0.00030532,0.00021482,-0.00036878,-0.00014469,-0 .00041221,-0.00012467,0.05931798,0.08945296,-0.06497959,0.00808441,0.0 1053226,0.00000028,-0.06486834,-0.11009986,0.09227174||0.00000117,-0.0 0000187,0.00000023,0.00000383,0.00000129,0.00000269,0.00000035,-0.0000 0916,-0.00000771,-0.00000201,0.00001397,-0.00000014,-0.00001357,-0.000 00440,0.00000671,0.00000610,-0.00000249,-0.00000788,0.00000004,0.00000 007,0.00000017,-0.00000169,-0.00000059,-0.00000192,0.00000127,-0.00000 014,0.00000250,0.00000088,0.00000003,0.00000081,0.00000056,0.00000026, 0.00000082,0.00000242,0.00000078,0.00000048,-0.00000003,-0.00000009,-0 .00000039,-0.00000008,-0.00000016,-0.00000036,0.00000005,0.,0.00000005 ,0.00000006,0.,0.00000010,-0.00000301,-0.00001222,0.00000669,-0.000001 27,0.00000002,0.00000064,0.00000494,0.00001471,-0.00000350|||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 17:03:10 2018.