Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16764. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Ex tra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.80196 0.84511 0.6644 C 0.41966 0.16625 1.23572 C 0.1193 -1.25797 1.56568 C -0.45997 -1.98071 0.59368 C -0.67735 -1.24098 -0.70967 C -1.43514 0.05193 -0.4187 H 0.87927 0.73152 2.06583 H 0.37368 -1.6277 2.55147 H -0.74997 -3.01827 0.66189 H -1.11466 -1.8538 -1.52316 C -2.53516 0.39419 -1.09012 C -1.22504 2.03909 1.08752 H -0.73805 2.6034 1.86904 H -2.0816 2.5492 0.67031 H -2.9621 -0.2044 -1.8826 H -3.08635 1.30672 -0.90468 S 1.60176 0.08385 -0.22346 O 1.71422 1.43578 -0.75268 O 0.62965 -0.89651 -1.21878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5098 estimate D2E/DX2 ! ! R2 R(1,6) 1.4843 estimate D2E/DX2 ! ! R3 R(1,12) 1.3355 estimate D2E/DX2 ! ! R4 R(2,3) 1.4925 estimate D2E/DX2 ! ! R5 R(2,7) 1.1045 estimate D2E/DX2 ! ! R6 R(2,17) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.3426 estimate D2E/DX2 ! ! R8 R(3,8) 1.0831 estimate D2E/DX2 ! ! R9 R(4,5) 1.5143 estimate D2E/DX2 ! ! R10 R(4,9) 1.0795 estimate D2E/DX2 ! ! R11 R(5,6) 1.5266 estimate D2E/DX2 ! ! R12 R(5,10) 1.1084 estimate D2E/DX2 ! ! R13 R(5,19) 1.4443 estimate D2E/DX2 ! ! R14 R(6,11) 1.3334 estimate D2E/DX2 ! ! R15 R(11,15) 1.081 estimate D2E/DX2 ! ! R16 R(11,16) 1.0821 estimate D2E/DX2 ! ! R17 R(12,13) 1.08 estimate D2E/DX2 ! ! R18 R(12,14) 1.0807 estimate D2E/DX2 ! ! R19 R(17,18) 1.4562 estimate D2E/DX2 ! ! R20 R(17,19) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.3958 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.5754 estimate D2E/DX2 ! ! A3 A(6,1,12) 125.0147 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4807 estimate D2E/DX2 ! ! A5 A(1,2,7) 113.0156 estimate D2E/DX2 ! ! A6 A(1,2,17) 103.5794 estimate D2E/DX2 ! ! A7 A(3,2,7) 113.9523 estimate D2E/DX2 ! ! A8 A(3,2,17) 104.8535 estimate D2E/DX2 ! ! A9 A(7,2,17) 110.1315 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.1328 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.6653 estimate D2E/DX2 ! ! A12 A(4,3,8) 125.2013 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.9651 estimate D2E/DX2 ! ! A14 A(3,4,9) 125.9836 estimate D2E/DX2 ! ! A15 A(5,4,9) 119.0346 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7183 estimate D2E/DX2 ! ! A17 A(4,5,10) 114.7233 estimate D2E/DX2 ! ! A18 A(4,5,19) 106.8572 estimate D2E/DX2 ! ! A19 A(6,5,10) 114.3487 estimate D2E/DX2 ! ! A20 A(6,5,19) 108.3238 estimate D2E/DX2 ! ! A21 A(10,5,19) 103.3083 estimate D2E/DX2 ! ! A22 A(1,6,5) 112.3276 estimate D2E/DX2 ! ! A23 A(1,6,11) 125.6046 estimate D2E/DX2 ! ! A24 A(5,6,11) 122.0673 estimate D2E/DX2 ! ! A25 A(6,11,15) 123.5608 estimate D2E/DX2 ! ! A26 A(6,11,16) 123.3936 estimate D2E/DX2 ! ! A27 A(15,11,16) 113.0422 estimate D2E/DX2 ! ! A28 A(1,12,13) 123.6109 estimate D2E/DX2 ! ! A29 A(1,12,14) 123.4191 estimate D2E/DX2 ! ! A30 A(13,12,14) 112.9617 estimate D2E/DX2 ! ! A31 A(2,17,18) 106.8576 estimate D2E/DX2 ! ! A32 A(2,17,19) 96.8936 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.4907 estimate D2E/DX2 ! ! A34 A(5,19,17) 116.6214 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.0407 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -178.0547 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 62.7818 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 132.2668 estimate D2E/DX2 ! ! D5 D(12,1,2,7) 3.2527 estimate D2E/DX2 ! ! D6 D(12,1,2,17) -115.9108 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.2654 estimate D2E/DX2 ! ! D8 D(2,1,6,11) 179.0034 estimate D2E/DX2 ! ! D9 D(12,1,6,5) 177.3894 estimate D2E/DX2 ! ! D10 D(12,1,6,11) -2.3418 estimate D2E/DX2 ! ! D11 D(2,1,12,13) -0.5733 estimate D2E/DX2 ! ! D12 D(2,1,12,14) 178.3049 estimate D2E/DX2 ! ! D13 D(6,1,12,13) -179.0973 estimate D2E/DX2 ! ! D14 D(6,1,12,14) -0.2191 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 50.4875 estimate D2E/DX2 ! ! D16 D(1,2,3,8) -129.2487 estimate D2E/DX2 ! ! D17 D(7,2,3,4) 178.9946 estimate D2E/DX2 ! ! D18 D(7,2,3,8) -0.7416 estimate D2E/DX2 ! ! D19 D(17,2,3,4) -60.5118 estimate D2E/DX2 ! ! D20 D(17,2,3,8) 119.752 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 52.9453 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -62.0296 estimate D2E/DX2 ! ! D23 D(3,2,17,18) 168.8234 estimate D2E/DX2 ! ! D24 D(3,2,17,19) 53.8485 estimate D2E/DX2 ! ! D25 D(7,2,17,18) -68.1821 estimate D2E/DX2 ! ! D26 D(7,2,17,19) 176.8431 estimate D2E/DX2 ! ! D27 D(2,3,4,5) 1.9085 estimate D2E/DX2 ! ! D28 D(2,3,4,9) -179.6041 estimate D2E/DX2 ! ! D29 D(8,3,4,5) -178.3747 estimate D2E/DX2 ! ! D30 D(8,3,4,9) 0.1126 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.1309 estimate D2E/DX2 ! ! D32 D(3,4,5,10) 177.4302 estimate D2E/DX2 ! ! D33 D(3,4,5,19) 63.5819 estimate D2E/DX2 ! ! D34 D(9,4,5,6) 128.269 estimate D2E/DX2 ! ! D35 D(9,4,5,10) -1.1699 estimate D2E/DX2 ! ! D36 D(9,4,5,19) -115.0181 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 51.1001 estimate D2E/DX2 ! ! D38 D(4,5,6,11) -129.1578 estimate D2E/DX2 ! ! D39 D(10,5,6,1) -179.2538 estimate D2E/DX2 ! ! D40 D(10,5,6,11) 0.4883 estimate D2E/DX2 ! ! D41 D(19,5,6,1) -64.6694 estimate D2E/DX2 ! ! D42 D(19,5,6,11) 115.0727 estimate D2E/DX2 ! ! D43 D(4,5,19,17) -59.5274 estimate D2E/DX2 ! ! D44 D(6,5,19,17) 57.4465 estimate D2E/DX2 ! ! D45 D(10,5,19,17) 179.0901 estimate D2E/DX2 ! ! D46 D(1,6,11,15) 179.2552 estimate D2E/DX2 ! ! D47 D(1,6,11,16) -0.0229 estimate D2E/DX2 ! ! D48 D(5,6,11,15) -0.4514 estimate D2E/DX2 ! ! D49 D(5,6,11,16) -179.7295 estimate D2E/DX2 ! ! D50 D(2,17,19,5) 3.3241 estimate D2E/DX2 ! ! D51 D(18,17,19,5) -107.8702 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801957 0.845110 0.664400 2 6 0 0.419657 0.166250 1.235719 3 6 0 0.119303 -1.257968 1.565680 4 6 0 -0.459972 -1.980708 0.593684 5 6 0 -0.677345 -1.240979 -0.709672 6 6 0 -1.435139 0.051934 -0.418699 7 1 0 0.879269 0.731519 2.065829 8 1 0 0.373684 -1.627704 2.551467 9 1 0 -0.749972 -3.018266 0.661893 10 1 0 -1.114661 -1.853802 -1.523162 11 6 0 -2.535157 0.394192 -1.090121 12 6 0 -1.225040 2.039086 1.087517 13 1 0 -0.738053 2.603395 1.869043 14 1 0 -2.081602 2.549195 0.670308 15 1 0 -2.962104 -0.204396 -1.882597 16 1 0 -3.086347 1.306718 -0.904684 17 16 0 1.601763 0.083853 -0.223456 18 8 0 1.714223 1.435780 -0.752676 19 8 0 0.629652 -0.896510 -1.218781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509833 0.000000 3 C 2.466569 1.492476 0.000000 4 C 2.847315 2.407361 1.342642 0.000000 5 C 2.501074 2.639745 2.410843 1.514327 0.000000 6 C 1.484302 2.488059 2.840756 2.471336 1.526611 7 H 2.191672 1.104470 2.187637 3.364068 3.743955 8 H 3.325352 2.225214 1.083139 2.156967 3.448079 9 H 3.863727 3.440705 2.161277 1.079481 2.246155 10 H 3.488171 3.747822 3.379146 2.219405 1.108406 11 C 2.507121 3.767282 4.102325 3.575156 2.503995 12 C 1.335517 2.496899 3.592557 4.121643 3.780038 13 H 2.132326 2.771474 3.967016 4.766327 4.629543 14 H 2.131064 3.500630 4.487779 4.812024 4.271030 15 H 3.500699 4.614930 4.742963 3.943085 2.769545 16 H 2.809545 4.263104 4.791295 4.466556 3.511706 17 S 2.673139 1.879722 2.683129 3.029997 2.680656 18 O 2.947568 2.690970 3.895487 4.267575 3.589775 19 O 2.937536 2.682933 2.853827 2.376509 1.444331 6 7 8 9 10 6 C 0.000000 7 H 3.462831 0.000000 8 H 3.861983 2.461177 0.000000 9 H 3.326148 4.322771 2.601299 0.000000 10 H 2.225842 4.851855 4.343834 2.502687 0.000000 11 C 1.333412 4.661772 5.080412 4.230994 2.694218 12 C 2.502319 2.663633 4.259626 5.097416 4.688540 13 H 3.497091 2.481607 4.427625 5.749820 5.613866 14 H 2.800029 3.744086 5.197468 5.724503 5.013249 15 H 2.130804 5.587679 5.728369 4.391563 2.502555 16 H 2.130059 4.988077 5.703300 5.159292 3.776102 17 S 3.043339 2.486422 3.483935 3.992198 3.580880 18 O 3.456161 3.022764 4.700994 5.283161 4.406539 19 O 2.408950 3.674432 3.849017 3.153117 2.012879 11 12 13 14 15 11 C 0.000000 12 C 3.027241 0.000000 13 H 4.106922 1.079993 0.000000 14 H 2.819372 1.080728 1.801396 0.000000 15 H 1.081022 4.107576 5.186993 3.856795 0.000000 16 H 1.082082 2.823064 3.858681 2.243627 1.804222 17 S 4.238104 3.678641 4.025094 4.521493 4.864640 18 O 4.388166 3.519880 3.774969 4.203911 5.082808 19 O 3.420304 4.168527 4.863600 4.774143 3.717578 16 17 18 19 16 H 0.000000 17 S 4.892632 0.000000 18 O 4.804710 1.456169 0.000000 19 O 4.331457 1.701994 2.614025 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831986 0.830333 0.551630 2 6 0 0.470634 0.379487 1.167680 3 6 0 0.345973 -1.011997 1.692768 4 6 0 -0.160319 -1.921104 0.844310 5 6 0 -0.485376 -1.394216 -0.537687 6 6 0 -1.385366 -0.169294 -0.395822 7 1 0 0.874296 1.100717 1.900304 8 1 0 0.658778 -1.213443 2.710001 9 1 0 -0.324720 -2.966251 1.058593 10 1 0 -0.861012 -2.157445 -1.248280 11 6 0 -2.529241 -0.049317 -1.070465 12 6 0 -1.385751 2.014115 0.826604 13 1 0 -0.955614 2.730970 1.510333 14 1 0 -2.303415 2.361561 0.373673 15 1 0 -2.895907 -0.794506 -1.762461 16 1 0 -3.181012 0.810654 -0.989549 17 16 0 1.629429 0.236608 -0.305458 18 8 0 1.572700 1.508469 -1.012267 19 8 0 0.763093 -0.974223 -1.130159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576099 1.1251792 0.9672396 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.572225306867 1.569102179630 1.042430527325 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.889368543367 0.717125833421 2.206595888150 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 0.653794993981 -1.912396819323 3.198868268591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.302958249118 -3.630359688665 1.595513773123 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 -0.917228277733 -2.634686525099 -1.016080826368 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 -2.617963136511 -0.319919990534 -0.747994825309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.652180400556 2.080053665146 3.591054830864 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.244910620356 -2.293075083194 5.121159981029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.613632296625 -5.605402690349 2.000450703121 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 28 - 28 -1.627077633732 -4.076979895661 -2.358907295668 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 C11 Shell 11 SP 6 bf 29 - 32 -4.779573440356 -0.093194983162 -2.022885348746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.618689862343 3.806125837587 1.562054881400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.805849654856 5.160784999878 2.854115953816 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 -4.352824300729 4.462702933030 0.706139227290 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 -5.472471048347 -1.501399215708 -3.330568117161 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 -6.011240912616 1.531913500803 -1.869976691181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.079173994939 0.447125132787 -0.577231245213 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 2.971971967424 2.850593681988 -1.912907630042 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 1.442036697633 -1.841015607197 -2.135690207169 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8828259778 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) = -0.323429845646E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.20811 -0.17407 -0.39797 -0.10848 0.30670 2 1PX 0.06337 0.00246 0.04077 0.13431 0.02380 3 1PY -0.05462 0.06601 -0.04555 -0.02917 0.15514 4 1PZ -0.01285 0.01275 -0.00992 0.10039 0.08411 5 2 C 1S 0.28140 -0.14102 -0.20694 0.26595 0.20109 6 1PX -0.00537 0.07576 0.08985 0.02282 -0.04683 7 1PY -0.03854 0.08293 -0.03858 -0.11250 0.09379 8 1PZ -0.09331 -0.01303 -0.00258 0.05528 -0.02541 9 3 C 1S 0.19181 -0.24153 -0.09590 0.42687 -0.11564 10 1PX -0.01442 0.03928 0.01806 -0.01375 0.04574 11 1PY 0.03433 0.00993 -0.05221 -0.00737 0.12679 12 1PZ -0.08673 0.08977 0.00013 -0.06103 0.04478 13 4 C 1S 0.17454 -0.27817 0.00421 0.27864 -0.29859 14 1PX 0.01866 -0.01299 0.01448 0.06890 0.02396 15 1PY 0.08758 -0.09818 -0.02307 0.08294 -0.02204 16 1PZ -0.02533 0.03635 -0.06041 0.12470 0.02449 17 5 C 1S 0.22306 -0.33491 0.13693 -0.14067 -0.26820 18 1PX 0.06501 -0.04776 0.18590 0.03215 0.13069 19 1PY 0.07522 -0.04845 -0.00548 -0.08749 0.04244 20 1PZ 0.03673 -0.04553 -0.08283 0.13451 -0.07833 21 6 C 1S 0.17640 -0.24558 -0.24823 -0.37128 -0.21099 22 1PX 0.07473 -0.05245 0.06456 0.10888 0.06973 23 1PY -0.00851 0.04023 -0.10362 -0.02313 0.14203 24 1PZ 0.03082 -0.02060 -0.04947 0.08991 0.09332 25 7 H 1S 0.08824 -0.03145 -0.09492 0.10493 0.10553 26 8 H 1S 0.04954 -0.06917 -0.03800 0.16714 -0.03782 27 9 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 28 10 H 1S 0.05763 -0.11253 0.05399 -0.08254 -0.13249 29 11 C 1S 0.04764 -0.10521 -0.19956 -0.38180 -0.23704 30 1PX 0.03673 -0.05674 -0.05801 -0.10692 -0.06234 31 1PY -0.00377 0.01350 -0.02029 0.00674 0.05326 32 1PZ 0.01884 -0.03121 -0.05767 -0.05816 -0.01886 33 12 C 1S 0.06571 -0.06144 -0.30825 -0.13084 0.34951 34 1PX 0.02851 -0.01123 -0.04578 0.01718 0.06689 35 1PY -0.04290 0.04159 0.11323 0.04130 -0.08183 36 1PZ -0.00970 0.00933 0.02803 0.04017 -0.00300 37 13 H 1S 0.02311 -0.01704 -0.10989 -0.03152 0.14801 38 14 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 39 15 H 1S 0.01486 -0.03807 -0.05941 -0.14490 -0.11210 40 16 H 1S 0.01416 -0.03205 -0.08986 -0.14786 -0.06663 41 17 S 1S 0.52364 0.27504 0.07018 0.03552 0.07389 42 1PX -0.16321 0.03964 -0.04704 -0.00409 -0.08664 43 1PY 0.12015 0.25519 -0.13298 0.00399 -0.14194 44 1PZ -0.07161 -0.13715 -0.08714 0.10377 0.03375 45 1D 0 -0.00830 -0.00736 -0.00668 0.00903 0.00450 46 1D+1 -0.00550 0.00403 0.01465 -0.01370 0.00131 47 1D-1 -0.03141 -0.04394 0.01405 -0.00093 0.03555 48 1D+2 -0.03528 -0.04712 -0.00391 0.00564 0.01546 49 1D-2 0.01250 -0.00646 0.01876 -0.00324 0.00993 50 18 O 1S 0.39600 0.50359 -0.05788 -0.05224 -0.24435 51 1PX -0.01976 0.01366 -0.00399 0.00035 -0.02215 52 1PY -0.20441 -0.19321 -0.00619 0.01433 0.03717 53 1PZ 0.11578 0.10840 -0.02556 0.01057 -0.02385 54 19 O 1S 0.30020 -0.21736 0.60764 -0.26348 0.34155 55 1PX -0.03633 0.12765 -0.06660 0.07583 0.07678 56 1PY 0.08893 0.06050 0.01317 -0.00491 0.07212 57 1PZ 0.11963 -0.08273 0.10008 -0.00300 0.02996 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 1 1 C 1S 0.13953 -0.08591 0.09968 -0.23476 0.21488 2 1PX -0.09623 -0.17239 -0.08278 0.06613 0.15745 3 1PY 0.17011 0.16604 -0.07850 0.21314 -0.01746 4 1PZ 0.03816 0.00584 -0.14136 0.11825 0.08789 5 2 C 1S -0.25260 -0.25438 -0.25930 0.11553 0.14289 6 1PX -0.09556 0.02432 -0.01092 0.20799 -0.15185 7 1PY 0.07597 -0.09353 -0.00388 0.09289 0.20951 8 1PZ -0.00895 0.07452 -0.23600 -0.02851 -0.07938 9 3 C 1S -0.12275 0.29726 -0.19205 -0.15758 -0.23565 10 1PX -0.06971 -0.02618 -0.07716 0.05053 -0.09912 11 1PY -0.14565 -0.21974 -0.17952 0.02751 -0.05265 12 1PZ -0.03852 0.02910 -0.13143 -0.05501 -0.14961 13 4 C 1S 0.24430 0.25829 0.20502 0.09708 0.25347 14 1PX -0.04701 0.09449 -0.03853 -0.04094 -0.04553 15 1PY -0.05023 -0.01292 -0.04208 -0.09847 -0.17995 16 1PZ -0.11033 0.22342 -0.01761 -0.16541 -0.06190 17 5 C 1S 0.29189 -0.27859 -0.07672 0.18796 -0.12187 18 1PX 0.05387 0.08597 -0.09177 -0.02583 0.15023 19 1PY -0.10963 -0.05326 0.03733 -0.19392 -0.17942 20 1PZ 0.03071 0.04268 0.22876 0.00989 0.10689 21 6 C 1S -0.13216 -0.09613 0.13744 -0.23198 -0.18931 22 1PX 0.15863 -0.21548 0.08373 -0.11203 -0.07973 23 1PY -0.04397 0.11020 0.06658 -0.15643 0.15076 24 1PZ 0.09120 -0.06166 0.12444 -0.15734 0.06718 25 7 H 1S -0.10405 -0.11230 -0.21293 0.12256 0.08040 26 8 H 1S -0.07065 0.16940 -0.15579 -0.09618 -0.21027 27 9 H 1S 0.13020 0.14227 0.11794 0.08611 0.22392 28 10 H 1S 0.14462 -0.12889 -0.11377 0.16719 -0.05045 29 11 C 1S -0.34432 0.26684 -0.15439 0.18246 0.19668 30 1PX -0.02561 -0.05470 0.06222 -0.11300 -0.19230 31 1PY 0.00381 0.04889 0.02781 -0.04975 0.06932 32 1PZ -0.01144 -0.00268 0.06755 -0.10020 -0.07217 33 12 C 1S 0.35691 0.25823 -0.04413 0.22980 -0.22849 34 1PX 0.01830 -0.05800 -0.02383 -0.01104 0.14632 35 1PY -0.02967 0.02771 -0.04962 0.15084 -0.19089 36 1PZ -0.00110 -0.01478 -0.05576 0.06189 -0.00922 37 13 H 1S 0.15722 0.11117 -0.06635 0.18522 -0.15601 38 14 H 1S 0.14635 0.15922 -0.00999 0.13137 -0.21014 39 15 H 1S -0.15035 0.11527 -0.12062 0.16474 0.13536 40 16 H 1S -0.14335 0.16642 -0.07916 0.10403 0.18410 41 17 S 1S -0.21734 -0.00731 0.33795 0.32133 -0.14077 42 1PX 0.08164 0.04179 -0.06317 -0.02664 -0.02121 43 1PY 0.12361 -0.07123 -0.15106 -0.02292 0.03157 44 1PZ -0.08429 -0.14071 -0.05564 0.14784 0.01517 45 1D 0 -0.01350 -0.00604 -0.00528 0.01009 -0.00384 46 1D+1 0.00536 0.02055 0.01413 -0.01429 -0.00828 47 1D-1 -0.03019 0.00416 0.03047 0.01158 0.00746 48 1D+2 -0.01431 -0.01938 0.00574 0.00795 -0.00061 49 1D-2 -0.01013 0.01324 0.01609 -0.00289 -0.00888 50 18 O 1S 0.26461 0.07050 -0.32553 -0.28459 0.10182 51 1PX 0.01747 0.01589 -0.02106 -0.00549 -0.01504 52 1PY 0.00723 -0.02032 -0.10764 -0.07508 0.07273 53 1PZ -0.00593 -0.03420 0.01740 0.08613 -0.01555 54 19 O 1S -0.03295 0.24655 -0.16074 -0.17593 0.11018 55 1PX -0.16622 0.16556 0.25346 0.01012 0.05150 56 1PY -0.14514 0.05292 0.23306 -0.01076 -0.10413 57 1PZ -0.00936 -0.02287 0.10506 0.08415 -0.02105 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 1 1 C 1S -0.06084 -0.09493 -0.17938 -0.07955 -0.00305 2 1PX -0.00927 0.14688 -0.11180 0.22346 0.07297 3 1PY -0.08488 -0.04463 -0.11454 -0.00192 -0.20180 4 1PZ -0.04610 0.18052 -0.13668 -0.02723 -0.15698 5 2 C 1S -0.03929 0.09299 0.18188 0.02273 0.02710 6 1PX -0.03841 -0.17843 0.27260 0.02751 0.00057 7 1PY -0.25282 0.00776 0.00516 0.21214 0.06932 8 1PZ -0.14368 0.11609 0.12943 -0.21900 -0.02191 9 3 C 1S -0.00905 -0.06905 -0.12735 -0.07231 -0.03175 10 1PX -0.04090 -0.12186 0.06596 -0.08611 0.08247 11 1PY 0.10143 0.12341 0.12975 -0.28637 0.02051 12 1PZ -0.31060 -0.11046 -0.12417 -0.12275 0.32018 13 4 C 1S -0.07353 0.04209 0.12472 0.08089 -0.01294 14 1PX 0.09437 -0.13067 -0.02527 0.11196 -0.12363 15 1PY 0.35236 0.07607 -0.15402 -0.03455 -0.30895 16 1PZ -0.13270 -0.06235 -0.12440 0.30439 -0.00201 17 5 C 1S -0.00311 -0.00701 -0.10556 -0.15526 0.04805 18 1PX 0.22750 -0.25630 0.09910 0.08459 -0.06337 19 1PY 0.10789 0.07935 -0.05449 0.33906 0.12042 20 1PZ 0.16838 0.21652 0.14350 -0.10927 -0.00444 21 6 C 1S -0.13295 0.04534 0.16886 0.09427 -0.01327 22 1PX 0.08602 0.00463 -0.16853 0.05690 0.31451 23 1PY 0.06035 -0.27539 0.15176 -0.07026 0.02941 24 1PZ 0.08820 -0.03588 0.02136 -0.17569 0.13291 25 7 H 1S -0.19357 0.05856 0.21349 0.02081 0.03604 26 8 H 1S -0.21426 -0.13995 -0.14544 -0.10114 0.21357 27 9 H 1S -0.28087 -0.02015 0.15038 0.08984 0.21573 28 10 H 1S -0.17244 -0.06864 -0.11850 -0.20888 -0.01399 29 11 C 1S 0.10177 0.00688 -0.07303 0.00690 0.00781 30 1PX -0.23660 0.03127 0.22971 0.14667 -0.29838 31 1PY 0.11340 -0.19702 0.15282 -0.11138 0.15652 32 1PZ -0.08992 -0.04065 0.26043 -0.05407 -0.14927 33 12 C 1S 0.06502 0.07400 0.03143 0.03945 0.00610 34 1PX -0.13009 0.04966 -0.21849 0.09893 -0.20031 35 1PY 0.11637 0.17539 0.18247 0.22721 0.19785 36 1PZ -0.02270 0.17638 -0.04946 0.10609 -0.07999 37 13 H 1S 0.03661 0.19338 0.02678 0.18969 0.00922 38 14 H 1S 0.13847 -0.00257 0.18868 -0.01808 0.19626 39 15 H 1S 0.08719 0.09503 -0.26887 0.03718 0.07061 40 16 H 1S 0.19882 -0.10909 -0.03200 -0.11816 0.21822 41 17 S 1S -0.06509 -0.17147 -0.07354 -0.07256 -0.07172 42 1PX -0.06026 -0.04586 0.00042 -0.12762 -0.17951 43 1PY -0.02616 -0.18224 -0.01508 0.14671 -0.04723 44 1PZ 0.07942 -0.22559 0.16215 0.16932 -0.04238 45 1D 0 -0.00980 0.00570 0.01196 -0.00492 0.00676 46 1D+1 -0.01176 0.02850 -0.01782 -0.01209 0.02071 47 1D-1 -0.01427 0.03641 0.01626 0.00505 0.02463 48 1D+2 0.00792 -0.00188 -0.00196 0.02110 0.02562 49 1D-2 0.01021 0.02312 0.00163 -0.02139 -0.00469 50 18 O 1S 0.12267 0.19858 0.15862 -0.01197 0.06450 51 1PX -0.02263 -0.02399 0.00925 -0.09407 -0.15486 52 1PY 0.09299 0.09947 0.17956 0.08111 0.07728 53 1PZ -0.02958 -0.21399 -0.00987 0.11664 -0.09833 54 19 O 1S -0.12989 0.08881 0.09062 -0.00583 -0.06458 55 1PX -0.13096 0.34391 0.07760 -0.30162 -0.07705 56 1PY -0.04529 0.25983 -0.11972 0.03300 0.24049 57 1PZ 0.21838 -0.04082 0.02524 -0.02792 0.04311 16 17 18 19 20 O O O O O Eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 1 1 C 1S 0.01939 -0.04845 0.00490 -0.07670 0.01603 2 1PX -0.09735 -0.05218 0.20497 0.00899 0.03262 3 1PY 0.30109 0.00627 -0.08605 0.16998 -0.05651 4 1PZ -0.03017 0.08244 0.04234 0.02022 -0.09564 5 2 C 1S -0.05956 -0.07827 -0.04056 0.03645 -0.06801 6 1PX 0.22822 -0.00868 -0.19699 0.08140 0.14972 7 1PY 0.05667 0.24105 -0.10106 0.20089 0.28802 8 1PZ -0.02286 0.30598 -0.21362 0.10804 -0.13236 9 3 C 1S 0.00306 -0.03633 0.04637 0.00667 0.00167 10 1PX 0.18806 -0.01607 0.07226 -0.13658 -0.01908 11 1PY -0.08046 -0.04483 0.01704 -0.16188 -0.30366 12 1PZ 0.11014 0.19082 0.12441 -0.17054 0.11855 13 4 C 1S -0.02025 0.03815 -0.06616 0.02134 -0.03847 14 1PX 0.09270 -0.05620 0.03461 0.04588 0.00285 15 1PY -0.02279 0.07867 -0.06862 0.23867 0.26414 16 1PZ -0.10837 -0.16069 -0.07024 0.14567 0.00616 17 5 C 1S 0.04641 0.04778 0.02680 0.09532 0.06760 18 1PX 0.08159 0.21262 0.06497 -0.14184 -0.18647 19 1PY 0.06319 0.23086 -0.21144 -0.00846 -0.06522 20 1PZ 0.09558 0.28587 -0.08488 -0.12615 0.10812 21 6 C 1S -0.01989 0.06240 0.00190 -0.06017 0.05144 22 1PX -0.03265 0.01949 -0.16891 -0.01761 0.10451 23 1PY -0.03875 -0.03660 0.14444 -0.02735 -0.06173 24 1PZ -0.13213 0.05176 -0.05606 -0.11426 0.17221 25 7 H 1S 0.04090 0.22088 -0.21409 0.18338 0.08718 26 8 H 1S 0.12855 0.11956 0.12802 -0.12820 0.13000 27 9 H 1S -0.02165 -0.05349 -0.00182 -0.14634 -0.22111 28 10 H 1S -0.07079 -0.29051 0.14122 0.14474 0.06668 29 11 C 1S 0.00248 0.03480 0.03016 -0.01469 -0.01290 30 1PX 0.10001 -0.04947 0.11425 -0.02557 -0.17750 31 1PY -0.11769 0.14538 0.27023 0.37970 0.07968 32 1PZ -0.05206 0.08982 0.21910 0.15487 0.02444 33 12 C 1S -0.00493 -0.02723 -0.01554 -0.02688 -0.01810 34 1PX 0.17308 0.15236 0.26467 -0.02269 0.06648 35 1PY -0.26222 0.01176 0.22871 -0.10198 0.09601 36 1PZ -0.09631 0.17962 0.27948 -0.12356 0.04137 37 13 H 1S -0.11964 0.11966 0.29684 -0.12505 0.08094 38 14 H 1S -0.14410 -0.14991 -0.18647 0.02799 -0.03578 39 15 H 1S 0.05337 -0.09008 -0.24577 -0.26635 -0.01129 40 16 H 1S -0.11266 0.11864 0.11558 0.23736 0.11984 41 17 S 1S -0.01195 -0.00813 0.01775 -0.06928 0.06560 42 1PX -0.18686 0.16632 -0.12216 -0.17391 0.11097 43 1PY -0.21259 0.06710 -0.09204 -0.01517 -0.00878 44 1PZ 0.11746 -0.16819 -0.02171 -0.15211 0.24047 45 1D 0 -0.00286 -0.02558 -0.00603 0.03286 -0.02514 46 1D+1 0.01556 0.01908 0.00217 0.03352 -0.01956 47 1D-1 0.05631 -0.03177 0.00124 0.00712 0.07547 48 1D+2 0.02312 -0.03539 0.01340 0.02469 -0.01764 49 1D-2 0.01598 0.03477 -0.01237 -0.02787 0.00152 50 18 O 1S 0.24890 -0.13515 0.05072 -0.01627 0.08747 51 1PX -0.16298 0.18209 -0.14003 -0.23014 0.11095 52 1PY 0.33109 -0.24197 0.03855 -0.08436 0.32761 53 1PZ -0.16042 0.04712 -0.09490 -0.15496 0.20660 54 19 O 1S -0.14413 -0.05898 -0.08587 -0.04454 0.14253 55 1PX 0.01349 -0.14588 0.03877 -0.07407 0.32530 56 1PY 0.14425 0.01487 -0.04106 0.28670 -0.18577 57 1PZ 0.38579 0.24904 0.14972 -0.13765 -0.10932 21 22 23 24 25 O O O O O Eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 1 1 C 1S 0.00658 -0.05051 -0.02881 0.01448 0.00495 2 1PX -0.10065 -0.19736 0.12329 -0.32295 -0.05381 3 1PY 0.03069 0.14585 0.05276 -0.26643 -0.04395 4 1PZ -0.00497 0.02334 0.34310 0.23681 -0.13866 5 2 C 1S 0.01682 -0.06253 0.02042 -0.03666 -0.06750 6 1PX 0.11284 0.16889 -0.27331 0.06533 -0.10515 7 1PY -0.15307 -0.29181 -0.00333 0.06123 -0.01200 8 1PZ 0.05370 0.02413 -0.13505 0.11236 0.30462 9 3 C 1S -0.01503 0.02122 -0.00831 -0.03376 0.02405 10 1PX 0.04259 0.03121 -0.17087 -0.08293 -0.26028 11 1PY 0.05889 0.22821 0.04211 -0.09609 0.09833 12 1PZ -0.18109 -0.01923 0.14875 -0.05067 -0.03371 13 4 C 1S -0.00817 0.03455 -0.02890 -0.04606 -0.00068 14 1PX 0.07676 -0.16761 -0.18403 0.04692 -0.12730 15 1PY -0.16321 -0.07366 -0.05078 -0.02077 0.05090 16 1PZ 0.19093 -0.08825 0.07572 0.20967 0.12667 17 5 C 1S 0.01609 -0.00690 0.02121 -0.02360 0.00031 18 1PX -0.09716 -0.12316 -0.02494 0.02860 0.01938 19 1PY 0.15195 0.12274 0.11991 -0.04283 -0.13783 20 1PZ -0.22297 0.13823 0.00687 -0.19735 -0.13669 21 6 C 1S 0.03436 0.01430 -0.07775 0.01856 -0.01229 22 1PX 0.17921 0.03315 -0.19155 -0.16793 0.11264 23 1PY -0.01415 -0.12571 -0.27175 -0.06226 0.28651 24 1PZ -0.01790 0.07467 -0.08195 0.40046 -0.13897 25 7 H 1S -0.00359 -0.11858 -0.14645 0.09457 0.09523 26 8 H 1S -0.14979 -0.02940 0.06454 -0.07233 -0.10010 27 9 H 1S 0.14356 0.08599 0.05759 0.01627 -0.00246 28 10 H 1S 0.06703 -0.11539 -0.06241 0.11540 0.16321 29 11 C 1S -0.01710 -0.00175 0.01555 -0.01438 -0.00889 30 1PX -0.10482 -0.12633 0.02618 -0.20196 0.13484 31 1PY 0.18856 0.09304 0.08973 -0.21135 0.06157 32 1PZ -0.04681 0.06635 0.22807 0.19872 -0.23692 33 12 C 1S 0.01125 0.03320 0.00644 -0.01025 -0.01904 34 1PX 0.16510 0.23606 -0.25230 -0.15367 0.05114 35 1PY -0.04844 -0.13730 -0.15085 -0.09803 0.07952 36 1PZ 0.12804 0.13931 -0.08392 0.33895 0.00199 37 13 H 1S 0.09348 0.08525 -0.20527 0.07106 0.05746 38 14 H 1S -0.14699 -0.21141 0.17165 -0.04637 -0.03245 39 15 H 1S -0.05652 -0.05469 -0.17161 0.06939 0.05766 40 16 H 1S 0.14516 0.10937 0.08057 -0.03942 -0.05365 41 17 S 1S 0.16155 -0.06897 0.06169 0.07431 -0.03826 42 1PX 0.28575 -0.14591 0.05542 -0.08828 -0.01127 43 1PY -0.17527 0.18071 -0.00277 -0.06208 -0.01012 44 1PZ 0.06459 0.14600 0.12090 0.03732 -0.06446 45 1D 0 0.02718 -0.01676 -0.06524 -0.00686 -0.12521 46 1D+1 -0.03606 0.02348 -0.00086 0.03113 0.06988 47 1D-1 0.02206 0.01461 0.05360 0.00918 0.07235 48 1D+2 0.04562 -0.02110 -0.01479 0.00404 -0.09374 49 1D-2 0.08386 -0.03904 0.05520 -0.02514 0.05040 50 18 O 1S 0.11069 -0.04440 0.03317 0.02720 -0.01187 51 1PX 0.51205 -0.25279 0.20222 -0.23043 -0.02724 52 1PY 0.18383 0.09138 0.24489 0.04679 0.19448 53 1PZ -0.20625 0.35816 0.25021 -0.02642 0.48974 54 19 O 1S -0.04272 0.12051 0.00206 -0.06577 -0.04857 55 1PX -0.07814 -0.07293 -0.07048 -0.10285 0.07956 56 1PY 0.12468 0.13697 0.09338 0.00828 0.17218 57 1PZ -0.00230 -0.31508 0.17353 0.19041 0.31219 26 27 28 29 30 O O O O V Eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 -0.00907 1 1 C 1S 0.03651 0.03166 0.00711 0.02982 0.06158 2 1PX -0.00724 0.04733 -0.16010 0.14120 -0.01565 3 1PY -0.09565 -0.05784 -0.17001 0.03296 -0.10009 4 1PZ -0.03190 0.12967 0.31521 -0.07267 0.15197 5 2 C 1S 0.00150 0.00405 -0.02959 -0.10629 0.00980 6 1PX 0.01429 -0.12809 -0.05038 -0.27143 0.02803 7 1PY 0.07517 0.02056 0.05638 0.02422 -0.01082 8 1PZ -0.07382 0.06882 -0.01299 0.28008 -0.04157 9 3 C 1S 0.00352 0.00333 -0.02772 0.00862 -0.00758 10 1PX 0.08712 0.50552 0.02691 0.04706 0.28901 11 1PY -0.06734 -0.10501 -0.06031 0.04321 -0.09598 12 1PZ 0.03868 -0.20642 0.05097 -0.04021 -0.10203 13 4 C 1S 0.05622 -0.02026 0.04230 0.02379 -0.02124 14 1PX 0.04359 0.56156 0.01933 0.14605 -0.23373 15 1PY 0.10979 -0.15613 0.04250 -0.03170 0.04537 16 1PZ -0.22209 -0.12851 -0.12654 -0.07675 0.10719 17 5 C 1S -0.00561 0.02454 0.01505 0.01600 -0.05553 18 1PX 0.10890 -0.08476 0.04311 0.10467 -0.20167 19 1PY -0.21880 0.04287 0.01302 0.06407 -0.07016 20 1PZ 0.07955 -0.03712 0.07885 -0.01597 0.08511 21 6 C 1S -0.08066 0.03804 0.00111 0.00889 -0.03509 22 1PX -0.19500 0.06094 0.17121 -0.03759 -0.15976 23 1PY 0.19826 -0.11449 0.15231 -0.04304 -0.06343 24 1PZ 0.10862 -0.01890 -0.28494 0.05787 0.19497 25 7 H 1S 0.00867 0.01139 -0.00967 0.02789 -0.02890 26 8 H 1S 0.07577 -0.02797 0.05016 -0.03017 -0.00023 27 9 H 1S -0.10641 0.02402 -0.03924 0.01195 -0.01230 28 10 H 1S 0.05621 0.03755 -0.06347 -0.06298 0.05112 29 11 C 1S 0.02188 -0.00908 0.00633 0.00856 -0.00225 30 1PX 0.04064 -0.03242 0.25404 -0.06584 0.17836 31 1PY -0.15087 0.04776 0.21427 -0.07407 0.16045 32 1PZ 0.06074 0.01712 -0.36112 0.12107 -0.26520 33 12 C 1S -0.02032 -0.00629 -0.00424 -0.01660 -0.01211 34 1PX -0.03005 -0.09786 -0.28292 0.10832 0.11477 35 1PY 0.06202 -0.03578 -0.19954 0.13378 0.11278 36 1PZ 0.04000 0.04676 0.37444 -0.21183 -0.17426 37 13 H 1S 0.03584 -0.03379 -0.01164 -0.01270 -0.00140 38 14 H 1S 0.00504 0.04731 0.01574 0.03054 0.01729 39 15 H 1S 0.06408 -0.03559 -0.00027 -0.00061 0.00432 40 16 H 1S -0.11483 0.05269 -0.00270 -0.00242 -0.00662 41 17 S 1S -0.01285 -0.17413 0.16320 0.35077 -0.10793 42 1PX -0.03048 -0.03556 0.09415 0.40482 0.38199 43 1PY 0.05731 0.05261 -0.04778 -0.17847 0.04436 44 1PZ -0.01413 -0.12621 0.08027 -0.02459 0.29604 45 1D 0 0.01374 -0.07387 0.02565 -0.03831 -0.00436 46 1D+1 0.00166 0.02514 0.01790 0.10593 0.08173 47 1D-1 0.05877 0.01165 0.01923 0.05709 -0.06616 48 1D+2 0.05297 -0.09439 0.05387 0.07895 -0.02569 49 1D-2 0.07316 0.03774 -0.06846 -0.13343 0.00305 50 18 O 1S -0.00196 -0.03627 0.02110 0.02084 0.04712 51 1PX 0.30443 0.03158 -0.16984 -0.37984 -0.17847 52 1PY 0.16401 -0.03164 0.10803 0.26666 -0.21665 53 1PZ 0.04117 0.34599 -0.08631 0.01244 -0.04392 54 19 O 1S -0.00402 0.00325 -0.00169 -0.05061 0.14406 55 1PX -0.31548 0.16952 -0.01032 -0.14569 -0.11262 56 1PY 0.58437 0.09178 -0.04458 -0.01861 0.20983 57 1PZ -0.28706 0.07340 -0.23704 -0.21510 0.23663 31 32 33 34 35 V V V V V Eigenvalues -- -0.00155 0.01774 0.03463 0.04152 0.06344 1 1 C 1S 0.03597 -0.00672 0.01975 -0.02205 0.00533 2 1PX 0.22060 0.05077 0.06688 0.04436 -0.27880 3 1PY 0.11370 0.06062 0.04035 0.05912 -0.23517 4 1PZ -0.21972 -0.12403 -0.05738 -0.12117 0.42487 5 2 C 1S 0.08127 -0.04771 -0.17332 0.08039 0.08419 6 1PX 0.15553 -0.08299 -0.25935 0.13565 0.11739 7 1PY 0.00475 -0.00050 0.03006 0.01130 -0.03511 8 1PZ -0.18143 0.07074 0.31056 -0.17894 -0.13151 9 3 C 1S 0.02783 0.01346 0.03505 0.06060 -0.02906 10 1PX 0.23208 -0.33431 0.40066 -0.07616 0.02850 11 1PY -0.01283 0.08907 -0.05527 0.11495 -0.05845 12 1PZ -0.09747 0.10996 -0.15554 -0.00013 -0.00486 13 4 C 1S 0.01858 0.01222 0.01363 -0.03439 0.02686 14 1PX -0.30928 0.35670 -0.30586 0.11796 -0.07602 15 1PY 0.07812 -0.07378 0.07747 -0.03739 0.02603 16 1PZ 0.06916 -0.13913 0.09678 0.03196 -0.03389 17 5 C 1S 0.01417 -0.04725 -0.05288 0.00406 0.03697 18 1PX 0.01845 -0.12504 -0.13368 -0.00046 0.09047 19 1PY 0.02718 -0.05421 -0.04369 -0.03485 0.06465 20 1PZ -0.02726 0.04872 0.05094 0.03801 -0.06830 21 6 C 1S -0.03653 0.01932 -0.00803 0.01887 -0.01413 22 1PX 0.10330 0.12692 0.06818 -0.09664 0.20720 23 1PY 0.16731 0.07352 0.09202 -0.13061 0.20382 24 1PZ -0.19683 -0.17346 -0.11585 0.16714 -0.32360 25 7 H 1S 0.00387 -0.04226 -0.01355 -0.01850 -0.01346 26 8 H 1S 0.01468 -0.00977 -0.04173 -0.01123 0.03213 27 9 H 1S 0.00565 -0.01219 -0.00927 0.01993 -0.00396 28 10 H 1S 0.01592 0.05493 -0.00167 0.01902 0.02116 29 11 C 1S 0.01200 -0.00954 -0.00275 -0.00506 0.00784 30 1PX -0.16114 -0.12874 -0.07781 0.09583 -0.15397 31 1PY -0.16180 -0.10408 -0.06653 0.09135 -0.14696 32 1PZ 0.27476 0.17372 0.11097 -0.15443 0.24966 33 12 C 1S 0.00252 0.00018 -0.02106 0.01346 0.00010 34 1PX -0.22447 -0.08556 -0.06154 -0.05575 0.22390 35 1PY -0.17480 -0.06498 -0.01218 -0.06578 0.17149 36 1PZ 0.32180 0.12406 0.07472 0.08859 -0.31992 37 13 H 1S -0.00517 0.00220 -0.00481 0.00321 0.00403 38 14 H 1S 0.00682 -0.00602 0.00887 -0.00937 0.00394 39 15 H 1S 0.00129 -0.00499 0.00071 -0.00131 -0.00090 40 16 H 1S -0.01231 0.00849 -0.00317 0.00758 -0.00538 41 17 S 1S -0.12060 -0.05707 0.16973 0.02866 -0.03864 42 1PX 0.37455 0.19114 -0.28262 0.22884 0.13517 43 1PY -0.14868 0.25748 0.37404 0.51012 0.20626 44 1PZ -0.15580 0.47688 0.13210 -0.39500 -0.11305 45 1D 0 -0.03428 0.02294 0.00836 0.02961 0.04162 46 1D+1 -0.00139 0.11782 0.06460 -0.03520 -0.02168 47 1D-1 -0.02127 0.00105 0.09663 0.27537 0.12012 48 1D+2 -0.02259 -0.00179 0.09547 0.22619 0.05800 49 1D-2 -0.05043 0.05423 0.07220 0.02720 0.03246 50 18 O 1S 0.03314 0.01322 -0.09194 -0.15942 -0.04916 51 1PX -0.14287 -0.08519 0.09830 -0.11065 -0.07301 52 1PY -0.07231 -0.17180 0.15472 0.28036 0.06261 53 1PZ 0.13171 -0.18188 -0.22791 -0.12650 -0.03509 54 19 O 1S 0.00013 0.13071 0.05974 0.04834 -0.00676 55 1PX -0.00115 0.07932 -0.02998 0.03391 0.14517 56 1PY 0.07829 0.21680 -0.10809 0.01132 0.05165 57 1PZ 0.06334 0.15427 0.08178 0.17711 0.04092 36 37 38 39 40 V V V V V Eigenvalues -- 0.11392 0.11639 0.12711 0.13555 0.13611 1 1 C 1S -0.15737 -0.01649 -0.08506 0.15931 -0.14970 2 1PX -0.31631 0.17330 -0.01927 0.37049 0.16400 3 1PY 0.12793 0.09413 0.11928 0.00033 0.19049 4 1PZ -0.10246 0.07960 0.03166 0.21013 0.33976 5 2 C 1S 0.01547 -0.09312 0.16654 -0.10808 -0.15859 6 1PX -0.26910 0.06108 -0.09063 0.32328 0.15513 7 1PY 0.36098 0.05717 -0.17854 -0.18103 0.33739 8 1PZ -0.24217 0.07511 0.03517 0.20412 -0.03627 9 3 C 1S 0.12809 0.00867 -0.11323 -0.05366 0.16398 10 1PX 0.03696 0.07782 -0.00163 -0.11412 0.02997 11 1PY 0.26768 0.09093 -0.15828 -0.11591 0.36596 12 1PZ -0.13879 -0.00082 0.13588 0.02736 -0.02296 13 4 C 1S 0.08417 -0.01379 -0.18230 0.15602 -0.04018 14 1PX -0.01476 -0.08704 0.15103 0.00501 0.09998 15 1PY 0.09861 0.06494 -0.11587 0.05841 0.03049 16 1PZ -0.20819 0.09920 0.34131 -0.33235 0.15618 17 5 C 1S 0.03863 0.23235 0.40993 -0.07914 -0.09661 18 1PX -0.23099 0.52132 -0.16800 -0.32193 -0.05963 19 1PY 0.35464 0.26064 0.18029 0.29824 -0.17922 20 1PZ -0.19924 -0.16194 0.40792 -0.23944 0.20851 21 6 C 1S -0.10711 0.01166 -0.16748 -0.08160 0.26010 22 1PX -0.22056 -0.04019 -0.14180 -0.11649 0.25247 23 1PY 0.23076 0.04763 0.40291 0.26249 0.20275 24 1PZ 0.04642 0.22716 0.06466 0.13502 0.16140 25 7 H 1S 0.01445 -0.08926 -0.00406 -0.07092 -0.18529 26 8 H 1S 0.10889 -0.02297 -0.09844 0.04361 -0.07348 27 9 H 1S 0.12587 0.08430 -0.00611 -0.00783 0.06895 28 10 H 1S 0.00851 0.11834 0.01469 0.00404 0.08924 29 11 C 1S -0.05272 0.04223 0.03139 0.01021 -0.00842 30 1PX -0.07752 0.10109 -0.00869 0.01818 0.01801 31 1PY 0.04997 0.04967 0.04138 0.04492 0.00676 32 1PZ -0.04840 -0.02258 0.05850 0.01112 0.07589 33 12 C 1S -0.04394 -0.00507 -0.01551 -0.02944 -0.00313 34 1PX -0.05112 -0.01077 -0.02794 0.02144 0.05590 35 1PY 0.07749 0.00282 0.03811 0.03064 0.06579 36 1PZ -0.01604 0.04629 0.01238 0.05568 0.01501 37 13 H 1S 0.03798 -0.05054 -0.01195 -0.07853 -0.13344 38 14 H 1S -0.09135 0.04023 -0.02559 0.11652 0.07846 39 15 H 1S 0.04483 0.04536 0.08691 0.05931 0.10568 40 16 H 1S -0.08609 -0.03131 -0.13563 -0.07261 -0.00430 41 17 S 1S -0.00350 -0.05714 0.00872 0.02112 0.01510 42 1PX 0.00894 0.01031 0.00569 -0.03781 -0.03388 43 1PY -0.02056 0.12555 0.00389 0.02337 -0.08288 44 1PZ 0.02555 0.19890 -0.02927 -0.06834 -0.03959 45 1D 0 -0.04814 0.04647 0.01936 0.02912 -0.00117 46 1D+1 -0.01583 0.12558 -0.04383 -0.03270 -0.03021 47 1D-1 0.01163 0.12222 -0.02701 -0.00501 -0.04836 48 1D+2 -0.01870 -0.10852 0.03807 0.00422 0.00810 49 1D-2 -0.03029 0.09219 -0.02377 0.01340 -0.07592 50 18 O 1S 0.00712 0.00610 -0.00447 -0.01730 0.00851 51 1PX 0.00431 -0.00726 -0.00317 0.00289 0.02539 52 1PY -0.01996 -0.06893 0.01711 0.04348 0.00654 53 1PZ -0.01126 -0.07047 0.01623 0.00017 0.02568 54 19 O 1S 0.00122 -0.11375 0.02591 0.01762 0.03231 55 1PX 0.04023 0.42099 0.00037 -0.04012 -0.15388 56 1PY -0.04647 0.15773 -0.03636 -0.09210 -0.03391 57 1PZ 0.02603 -0.17506 -0.04279 0.07344 0.02696 41 42 43 44 45 V V V V V Eigenvalues -- 0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S 0.41378 -0.02649 -0.04264 0.00284 0.19244 2 1PX 0.02192 -0.02861 0.08354 -0.01312 -0.18523 3 1PY -0.31347 -0.05875 -0.08939 0.05266 0.20954 4 1PZ -0.08900 -0.06797 0.02688 0.00466 -0.02521 5 2 C 1S -0.26876 0.11101 -0.34017 -0.00770 0.14236 6 1PX 0.26868 -0.03155 -0.05810 -0.01858 0.01762 7 1PY 0.21104 -0.05379 -0.16416 -0.05835 0.10451 8 1PZ 0.03870 0.07238 -0.21718 -0.00607 0.12445 9 3 C 1S 0.11858 -0.40213 0.05787 -0.38203 0.07518 10 1PX 0.03360 0.13960 -0.09542 -0.01716 -0.05741 11 1PY 0.32653 0.18008 0.00500 0.17765 -0.10446 12 1PZ 0.03331 0.23823 -0.22919 -0.16812 -0.10342 13 4 C 1S -0.03744 0.31084 -0.24269 0.09697 -0.02857 14 1PX 0.11169 0.13314 -0.01503 0.10512 -0.06208 15 1PY 0.06239 0.32746 -0.02601 0.15950 -0.16064 16 1PZ 0.18070 0.16544 -0.07686 0.18237 -0.09101 17 5 C 1S 0.18941 -0.29242 -0.11717 0.14637 -0.06793 18 1PX -0.08103 0.05802 0.03527 -0.11711 0.00942 19 1PY 0.04394 0.21842 0.14242 -0.19284 0.09289 20 1PZ 0.12064 0.14196 0.20224 -0.12791 0.03105 21 6 C 1S -0.33800 -0.03050 -0.16501 -0.12762 -0.29873 22 1PX -0.17460 -0.01046 0.12926 0.17607 0.28666 23 1PY -0.12092 -0.06486 0.00430 0.01005 -0.08801 24 1PZ -0.23620 -0.04465 0.06727 0.11178 0.15136 25 7 H 1S -0.05964 -0.09795 0.52348 0.03967 -0.23335 26 8 H 1S -0.10504 0.10040 0.17544 0.44878 0.03289 27 9 H 1S 0.10923 0.03775 0.18648 0.05064 -0.11546 28 10 H 1S -0.08736 0.47675 0.29822 -0.31871 0.11925 29 11 C 1S 0.06949 -0.00989 0.09769 0.08901 0.16813 30 1PX 0.01904 0.00694 0.18103 0.19687 0.38140 31 1PY -0.05425 -0.02140 -0.01518 -0.01251 -0.11219 32 1PZ 0.00102 -0.00740 0.11521 0.12364 0.17448 33 12 C 1S -0.08028 0.03323 0.02590 -0.01313 -0.12733 34 1PX -0.01971 -0.00157 0.06902 -0.00831 -0.19352 35 1PY 0.04140 -0.05831 -0.09949 0.03766 0.24983 36 1PZ -0.02138 -0.02903 -0.01457 0.02113 0.01061 37 13 H 1S 0.09318 0.04437 0.00411 -0.02571 0.02847 38 14 H 1S 0.03484 -0.03150 0.06889 -0.00251 -0.15562 39 15 H 1S -0.12444 -0.03242 0.03645 0.07133 0.01050 40 16 H 1S 0.00600 0.03760 0.02853 0.04261 0.17650 41 17 S 1S 0.00416 0.00435 0.00028 0.02080 -0.00630 42 1PX -0.04105 -0.00324 -0.02174 0.02501 -0.00082 43 1PY -0.02645 -0.00280 0.01358 0.00019 -0.00014 44 1PZ 0.00382 -0.02130 0.00939 -0.00400 -0.00755 45 1D 0 0.02004 0.02809 -0.07678 -0.07745 0.17902 46 1D+1 0.02355 -0.06092 0.03987 -0.08377 -0.05506 47 1D-1 0.00455 -0.07764 -0.08257 0.07680 -0.06723 48 1D+2 -0.03577 0.08895 0.09897 -0.19416 0.09690 49 1D-2 -0.03660 -0.06245 -0.02756 0.33423 -0.15863 50 18 O 1S 0.00353 -0.00163 -0.00406 -0.00840 0.00349 51 1PX 0.02278 0.00679 0.01982 -0.07694 0.02266 52 1PY -0.00085 0.01629 0.00815 0.00614 0.01135 53 1PZ -0.00028 0.02497 -0.00593 -0.04612 0.04758 54 19 O 1S 0.00312 0.00698 0.00654 0.00218 0.00524 55 1PX -0.00355 -0.03178 -0.01101 -0.04053 0.02016 56 1PY -0.02136 -0.02321 -0.02402 -0.01957 0.01271 57 1PZ -0.02274 0.02161 -0.01690 -0.02974 0.03689 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20976 0.21186 1 1 C 1S 0.26571 -0.03973 0.21711 -0.07039 -0.00903 2 1PX -0.06612 0.05404 -0.08809 0.01828 -0.05331 3 1PY 0.25328 -0.09204 0.27511 -0.01759 0.06335 4 1PZ 0.07235 -0.02110 0.10693 -0.01939 -0.00153 5 2 C 1S -0.08184 0.10020 -0.11097 -0.02672 0.17162 6 1PX 0.00250 0.08877 -0.00980 -0.09952 0.03760 7 1PY -0.04538 0.08887 -0.20643 -0.03466 -0.01456 8 1PZ 0.02205 0.15535 -0.16647 0.01780 0.05578 9 3 C 1S -0.02094 -0.17511 -0.12370 -0.01256 0.00975 10 1PX -0.06952 -0.14213 0.06215 0.05398 -0.02073 11 1PY -0.02284 -0.02158 0.10462 -0.03550 -0.17394 12 1PZ -0.16030 -0.40799 0.13749 0.12689 0.05846 13 4 C 1S -0.12618 -0.16111 0.17713 -0.13006 -0.27920 14 1PX -0.01327 -0.01295 0.04539 0.04587 0.03352 15 1PY -0.03186 -0.06527 0.07291 0.32962 0.29948 16 1PZ -0.00081 0.03424 0.10226 -0.04993 -0.11630 17 5 C 1S -0.06323 0.06689 0.06106 0.08712 -0.01839 18 1PX 0.09676 0.04736 -0.00010 -0.02524 -0.03533 19 1PY 0.03176 -0.02802 -0.08403 -0.12884 -0.01508 20 1PZ 0.14923 0.06519 -0.12337 -0.16243 0.03939 21 6 C 1S 0.20741 0.09464 0.08231 -0.00202 -0.00046 22 1PX -0.18148 -0.12548 -0.01618 0.04653 0.01306 23 1PY -0.02126 0.01718 -0.00382 0.00583 0.06294 24 1PZ -0.14024 -0.08073 -0.00161 0.04101 0.03243 25 7 H 1S 0.07224 -0.24231 0.28803 0.05895 -0.14546 26 8 H 1S 0.15633 0.49199 -0.02512 -0.11333 -0.07351 27 9 H 1S 0.06238 0.05398 -0.07943 0.39665 0.48062 28 10 H 1S 0.16905 -0.00806 -0.14634 -0.21690 0.00799 29 11 C 1S -0.10365 -0.04076 -0.02744 -0.00168 0.00308 30 1PX -0.24289 -0.15757 -0.04328 0.04791 0.06324 31 1PY -0.06211 0.01653 -0.03376 0.00293 -0.30000 32 1PZ -0.19224 -0.09049 -0.05191 0.03118 -0.13383 33 12 C 1S -0.15739 0.05168 -0.13482 0.02480 -0.01134 34 1PX -0.10055 0.04970 -0.08069 0.02891 0.04518 35 1PY 0.32347 -0.08237 0.33397 -0.05741 0.06318 36 1PZ 0.12063 -0.00905 0.12281 -0.00384 0.06506 37 13 H 1S -0.12706 0.00499 -0.16471 0.00470 -0.08409 38 14 H 1S 0.00033 0.02881 -0.00527 0.01797 0.04220 39 15 H 1S -0.16374 -0.05925 -0.04348 0.04278 -0.26408 40 16 H 1S 0.01452 -0.06543 0.03207 0.02054 0.27513 41 17 S 1S 0.02235 -0.02356 -0.03582 -0.02047 0.00585 42 1PX 0.03251 -0.04100 -0.03737 0.01721 -0.00508 43 1PY -0.00455 0.01236 0.02223 0.01412 -0.00479 44 1PZ -0.00824 0.00000 0.00688 0.02334 -0.01903 45 1D 0 0.26330 0.09794 -0.13977 0.58435 -0.37482 46 1D+1 -0.29378 0.25046 0.35476 -0.13839 0.10920 47 1D-1 -0.08062 -0.04827 -0.02457 -0.25559 0.15172 48 1D+2 -0.09483 0.19468 0.23524 0.27715 -0.11351 49 1D-2 0.33029 -0.39094 -0.35048 -0.07136 -0.02398 50 18 O 1S -0.00719 0.00726 0.00726 0.00949 -0.00352 51 1PX -0.09840 0.10551 0.10874 -0.00316 0.01408 52 1PY 0.04075 -0.00730 -0.02883 0.03187 -0.02564 53 1PZ 0.02564 0.04525 0.01168 0.13069 -0.07020 54 19 O 1S -0.00328 0.00307 -0.00033 0.01265 -0.00092 55 1PX -0.02381 0.04498 0.05743 0.08279 -0.05073 56 1PY 0.00753 0.02850 0.02110 0.07122 -0.02983 57 1PZ -0.02479 0.02775 0.02878 0.07261 -0.03193 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S 0.15850 0.09400 0.00433 0.00584 -0.03240 2 1PX -0.00621 -0.13182 0.11618 -0.02833 -0.01927 3 1PY 0.08053 0.00199 0.10206 -0.01652 -0.04398 4 1PZ 0.04224 -0.09558 0.13751 -0.01339 -0.03183 5 2 C 1S 0.03761 0.06941 -0.06516 0.07690 0.06181 6 1PX 0.08004 -0.01265 0.04185 0.06592 0.00882 7 1PY -0.03905 0.01388 -0.04791 0.09669 0.00043 8 1PZ 0.04173 0.02446 -0.02571 0.02083 -0.09799 9 3 C 1S -0.00303 0.00044 -0.01580 0.03758 0.01630 10 1PX -0.02396 -0.00828 -0.00841 -0.01445 -0.00049 11 1PY -0.08782 -0.04219 0.02646 -0.00615 -0.00960 12 1PZ 0.01277 -0.00838 -0.01442 -0.00709 0.03318 13 4 C 1S -0.16838 -0.04711 0.00819 -0.00714 -0.00100 14 1PX 0.01440 -0.00463 0.00800 -0.01092 0.00956 15 1PY 0.18783 0.01808 -0.01249 -0.03166 -0.00113 16 1PZ -0.07219 -0.01200 0.02666 -0.01262 -0.01486 17 5 C 1S -0.09272 -0.01511 0.03757 0.01979 -0.07631 18 1PX 0.04115 0.03202 -0.00611 0.02118 -0.07235 19 1PY -0.07156 0.01549 -0.00004 0.02647 0.03579 20 1PZ 0.03426 0.04113 0.00766 -0.00635 0.07832 21 6 C 1S 0.04227 -0.01933 0.13313 -0.01753 -0.03185 22 1PX 0.04185 -0.11332 -0.10991 -0.01254 -0.00137 23 1PY -0.15381 -0.09674 0.11389 -0.00845 0.00658 24 1PZ -0.07507 -0.13458 -0.00812 -0.00824 -0.01366 25 7 H 1S -0.04823 -0.06023 0.05099 -0.11854 0.01325 26 8 H 1S -0.01645 0.00261 0.02524 -0.01507 -0.03321 27 9 H 1S 0.29070 0.04799 -0.01798 -0.01873 0.00151 28 10 H 1S 0.03893 0.02698 -0.02760 -0.00074 0.07006 29 11 C 1S 0.02895 -0.42557 -0.33520 -0.01402 -0.03300 30 1PX -0.10835 0.13582 0.07111 0.00943 0.03459 31 1PY 0.40604 0.15650 -0.16464 0.00662 -0.01424 32 1PZ 0.17499 0.19028 -0.04571 0.00915 0.01956 33 12 C 1S -0.00017 -0.18549 -0.23386 -0.00225 0.13202 34 1PX -0.29114 0.25792 -0.28097 0.02746 0.01367 35 1PY 0.11862 0.04261 -0.18384 0.00701 0.04638 36 1PZ -0.13752 0.20732 -0.29122 0.01835 0.03219 37 13 H 1S 0.13659 -0.11390 0.54789 -0.01956 -0.13645 38 14 H 1S -0.31264 0.38645 -0.14695 0.02612 -0.08288 39 15 H 1S 0.31616 0.53067 0.11949 0.02066 0.02941 40 16 H 1S -0.38559 0.21289 0.38659 0.00723 0.05325 41 17 S 1S 0.00429 0.00025 -0.00010 -0.00530 0.01860 42 1PX -0.00690 0.00201 -0.00725 -0.00479 -0.00727 43 1PY -0.00434 0.00059 -0.00237 -0.03531 -0.06049 44 1PZ -0.01739 -0.00029 -0.00975 -0.03323 -0.10555 45 1D 0 -0.17290 -0.03611 0.03580 -0.25746 0.46707 46 1D+1 0.09003 -0.02565 0.09985 0.29051 0.68761 47 1D-1 0.06455 0.04535 -0.00661 -0.44132 0.14109 48 1D+2 -0.05551 -0.04045 -0.00346 0.53667 -0.29409 49 1D-2 0.00839 -0.05090 0.03488 0.55235 0.23002 50 18 O 1S -0.00290 0.00006 -0.00130 0.00516 -0.00492 51 1PX 0.00737 0.00488 0.00552 -0.05595 0.02017 52 1PY -0.00770 -0.00558 0.00491 0.01624 0.03736 53 1PZ -0.03231 -0.01024 0.00377 0.05824 0.03467 54 19 O 1S -0.00280 -0.00187 -0.00292 -0.01488 -0.01353 55 1PX -0.04192 -0.00375 -0.00140 0.05209 -0.12250 56 1PY -0.01351 0.00527 -0.01193 -0.04872 -0.13344 57 1PZ -0.01635 -0.00491 -0.00660 -0.05131 -0.00971 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S -0.02689 0.00663 2 1PX 0.11475 0.00974 3 1PY -0.18091 0.00116 4 1PZ -0.01531 0.00076 5 2 C 1S -0.07279 -0.03933 6 1PX 0.02687 -0.02394 7 1PY 0.01214 -0.00178 8 1PZ 0.03016 0.04144 9 3 C 1S 0.00988 -0.00218 10 1PX -0.00250 0.00185 11 1PY 0.02622 0.00390 12 1PZ -0.02587 -0.01063 13 4 C 1S 0.00184 -0.00407 14 1PX -0.00257 0.00169 15 1PY -0.02729 -0.00301 16 1PZ 0.01646 0.00063 17 5 C 1S 0.05068 -0.02763 18 1PX 0.00684 -0.03116 19 1PY 0.02147 0.00342 20 1PZ -0.00269 0.02895 21 6 C 1S 0.01017 -0.00207 22 1PX -0.12383 -0.00001 23 1PY 0.03726 0.00232 24 1PZ -0.06021 -0.00320 25 7 H 1S 0.03188 0.00671 26 8 H 1S 0.01422 0.00616 27 9 H 1S -0.02278 0.00012 28 10 H 1S -0.02414 0.01397 29 11 C 1S -0.27198 -0.00060 30 1PX 0.08486 -0.00029 31 1PY -0.06468 0.00002 32 1PZ 0.02073 0.00080 33 12 C 1S 0.50834 -0.00101 34 1PX -0.12352 -0.00305 35 1PY 0.15780 0.00059 36 1PZ -0.01121 -0.00132 37 13 H 1S -0.37263 0.00180 38 14 H 1S -0.48995 -0.00145 39 15 H 1S 0.16768 0.00013 40 16 H 1S 0.29108 0.00031 41 17 S 1S -0.00273 -0.06893 42 1PX -0.00262 -0.04286 43 1PY 0.01495 -0.22454 44 1PZ 0.02756 0.10112 45 1D 0 -0.07964 0.09455 46 1D+1 -0.15889 -0.07312 47 1D-1 -0.03871 0.70641 48 1D+2 0.06129 0.48954 49 1D-2 -0.04102 0.16082 50 18 O 1S 0.00078 0.13317 51 1PX -0.00618 0.00346 52 1PY -0.00537 -0.30661 53 1PZ -0.00611 0.15631 54 19 O 1S 0.00266 -0.01716 55 1PX 0.03362 -0.05800 56 1PY 0.02721 -0.07970 57 1PZ -0.00116 -0.02662 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08589 2 1PX -0.00805 0.92679 3 1PY -0.00509 0.00926 0.95272 4 1PZ -0.00829 -0.02628 -0.00373 0.94931 5 2 C 1S 0.23771 0.37657 -0.12047 0.17350 1.13416 6 1PX -0.41624 -0.47140 0.21253 -0.32586 0.06455 7 1PY 0.13853 0.21524 0.02378 0.08435 0.03734 8 1PZ -0.18457 -0.29527 0.05803 0.00749 -0.01653 9 3 C 1S -0.00150 -0.00042 -0.00207 0.00379 0.23686 10 1PX -0.00828 -0.00642 0.03047 -0.02019 0.05283 11 1PY 0.00078 -0.00777 -0.01090 0.01287 0.41225 12 1PZ 0.00795 0.01650 0.00138 -0.00002 -0.16783 13 4 C 1S -0.01409 -0.00367 0.01040 -0.00247 -0.00253 14 1PX 0.04728 0.06306 -0.02841 0.03708 -0.01472 15 1PY -0.02086 -0.02088 0.01154 -0.01144 -0.00948 16 1PZ -0.01238 -0.03184 0.00077 -0.00998 0.00299 17 5 C 1S -0.00985 0.01063 0.01031 0.00835 -0.03819 18 1PX 0.02197 0.00546 -0.02661 -0.01721 -0.02471 19 1PY -0.01778 0.02780 0.01534 0.02378 -0.01232 20 1PZ -0.01044 0.00678 0.00238 0.00697 -0.00723 21 6 C 1S 0.27935 -0.18018 -0.31606 -0.29965 -0.01483 22 1PX 0.16893 0.03049 -0.14350 -0.21820 -0.00611 23 1PY 0.32056 -0.17935 -0.22020 -0.38270 -0.01736 24 1PZ 0.30192 -0.24330 -0.36051 -0.13005 -0.01274 25 7 H 1S 0.00200 0.00185 0.00561 0.01109 0.53728 26 8 H 1S 0.02537 0.03732 -0.00849 0.00784 -0.01823 27 9 H 1S 0.00661 0.00359 -0.00629 0.00333 0.04379 28 10 H 1S 0.03595 -0.02274 -0.03463 -0.03539 0.01298 29 11 C 1S -0.01074 0.00657 0.00710 0.00739 0.01758 30 1PX -0.01584 0.00040 0.01900 0.00928 0.02225 31 1PY -0.02067 -0.00070 0.01581 0.00693 0.00276 32 1PZ -0.01383 0.00466 0.01533 0.01415 0.01192 33 12 C 1S 0.33649 -0.20855 0.43689 0.10291 -0.01585 34 1PX 0.22130 0.23380 0.44391 -0.25252 -0.03400 35 1PY -0.47076 0.44131 -0.29540 -0.38488 0.00360 36 1PZ -0.10870 -0.25082 -0.38805 0.56487 -0.00605 37 13 H 1S -0.00777 0.02327 -0.00292 0.00897 -0.01970 38 14 H 1S -0.01023 -0.01463 -0.00880 -0.01951 0.05277 39 15 H 1S 0.05439 -0.03251 -0.04996 -0.04960 -0.00841 40 16 H 1S -0.01684 0.01150 0.01546 0.01664 0.00498 41 17 S 1S 0.01123 0.00747 -0.01254 0.01784 0.06616 42 1PX -0.01355 -0.02882 0.00123 0.04052 -0.25725 43 1PY 0.00046 0.01096 0.00988 -0.01336 0.05941 44 1PZ -0.01762 -0.02724 0.01080 0.00108 0.26545 45 1D 0 -0.01314 -0.01890 0.00802 -0.00838 0.06145 46 1D+1 -0.00334 -0.01598 -0.00082 0.00566 -0.08209 47 1D-1 0.00781 0.01220 -0.00424 0.00234 -0.01371 48 1D+2 0.01241 0.02178 -0.00708 0.00151 0.02195 49 1D-2 -0.00593 -0.01228 0.00186 -0.00466 0.02242 50 18 O 1S -0.00445 -0.00527 0.00123 -0.00034 0.00786 51 1PX 0.01685 0.01457 -0.01064 0.00011 0.09444 52 1PY 0.01924 0.01749 -0.01227 0.01164 -0.02827 53 1PZ -0.00186 -0.00334 -0.00146 -0.00040 -0.09333 54 19 O 1S -0.00991 -0.00903 0.00670 0.00247 0.01388 55 1PX 0.01233 0.02135 0.00007 -0.01148 0.01315 56 1PY -0.01472 -0.01877 0.00715 -0.00972 -0.02381 57 1PZ -0.02423 -0.01959 0.01461 0.00197 -0.02196 6 7 8 9 10 6 1PX 1.09041 7 1PY 0.01710 1.05868 8 1PZ -0.02509 0.05176 1.13048 9 3 C 1S -0.04400 -0.43624 0.16730 1.10952 10 1PX 0.17911 -0.08668 -0.03738 0.02607 0.99176 11 1PY -0.08701 -0.59372 0.28526 -0.01631 -0.00413 12 1PZ -0.02087 0.24738 0.00987 0.07169 0.02430 13 4 C 1S 0.00277 0.01081 0.00684 0.31984 -0.19484 14 1PX -0.04750 0.03317 0.02899 0.19357 0.72946 15 1PY 0.01094 0.02143 -0.02258 0.34013 -0.34807 16 1PZ 0.02222 0.01285 -0.00035 0.32283 -0.42521 17 5 C 1S -0.01014 0.01893 0.02211 0.00155 0.01789 18 1PX -0.07073 0.01195 0.04004 0.00316 0.01610 19 1PY -0.00575 -0.02451 0.02508 -0.00261 0.01553 20 1PZ 0.02821 0.02792 -0.04264 -0.00652 0.00505 21 6 C 1S 0.02675 -0.00186 0.01844 -0.01539 0.04185 22 1PX 0.01205 -0.01130 0.00344 -0.00767 0.04067 23 1PY 0.02783 0.00193 0.03094 0.00442 -0.05792 24 1PZ 0.02879 -0.00677 0.01369 -0.00953 -0.00744 25 7 H 1S 0.29914 0.53051 0.54094 -0.00385 -0.00376 26 8 H 1S 0.00157 0.02739 -0.01651 0.58177 0.23110 27 9 H 1S -0.00985 -0.07475 0.02916 -0.01637 0.00961 28 10 H 1S -0.00005 -0.00513 0.00077 0.03600 -0.02331 29 11 C 1S -0.03182 0.00917 -0.01411 0.00350 -0.00568 30 1PX -0.03779 0.01202 -0.01408 0.00726 -0.03048 31 1PY 0.00144 -0.00032 -0.00027 0.00145 -0.01301 32 1PZ -0.02324 0.00915 -0.01054 0.00103 0.02500 33 12 C 1S 0.01201 -0.01710 -0.00682 0.01468 0.01033 34 1PX 0.01412 -0.01340 0.03381 0.03184 0.00276 35 1PY -0.03767 0.00309 0.00657 0.00281 -0.02284 36 1PZ 0.02272 0.00362 -0.03027 -0.03487 0.01519 37 13 H 1S 0.02388 -0.00920 0.01003 0.00231 -0.00005 38 14 H 1S -0.07200 0.03136 -0.02702 -0.00366 -0.00613 39 15 H 1S 0.01344 -0.00290 0.00869 -0.00129 -0.00436 40 16 H 1S -0.00501 0.00064 -0.00487 -0.00119 0.01186 41 17 S 1S 0.10623 -0.01130 -0.14640 -0.00775 -0.03396 42 1PX -0.27599 0.03812 0.44509 -0.00704 -0.02677 43 1PY 0.09073 0.07729 -0.10713 -0.02443 -0.02284 44 1PZ 0.37111 -0.04088 -0.35868 0.00808 0.01317 45 1D 0 0.10894 -0.00644 -0.07809 -0.00152 0.01356 46 1D+1 -0.09139 0.01861 0.13908 -0.00008 -0.01421 47 1D-1 -0.02015 0.04925 0.02159 -0.01727 -0.01088 48 1D+2 0.01022 0.00570 -0.05636 -0.00973 -0.01280 49 1D-2 0.03649 -0.02223 -0.03645 0.00547 0.00626 50 18 O 1S 0.01163 -0.01703 -0.00261 0.00984 0.01051 51 1PX 0.10638 -0.01738 -0.15903 -0.00105 0.02391 52 1PY -0.03920 0.01789 0.00760 -0.01801 -0.01664 53 1PZ -0.12181 -0.00438 0.13119 0.02368 0.01157 54 19 O 1S 0.03422 0.00697 -0.01859 -0.00545 -0.01805 55 1PX 0.01238 0.01019 -0.00693 0.00474 0.07005 56 1PY -0.02763 0.01429 0.06235 0.00123 0.03236 57 1PZ -0.02022 0.00505 0.04662 -0.02471 -0.07878 11 12 13 14 15 11 1PY 0.94930 12 1PZ -0.00598 1.04495 13 4 C 1S -0.34370 -0.31781 1.12905 14 1PX -0.35155 -0.42248 -0.01941 1.03427 15 1PY -0.17038 -0.23836 -0.06687 0.00416 1.07423 16 1PZ -0.28437 -0.08296 -0.01143 -0.01200 -0.01728 17 5 C 1S -0.00476 0.00164 0.23395 -0.08855 0.15740 18 1PX 0.00129 -0.01267 0.10874 0.12744 0.04218 19 1PY -0.00108 -0.02594 -0.15767 0.05939 -0.00691 20 1PZ 0.02103 0.02003 0.42084 -0.19791 0.23075 21 6 C 1S -0.01534 -0.00581 -0.01068 -0.00017 -0.00942 22 1PX -0.00667 -0.00969 -0.00962 0.00582 -0.01214 23 1PY 0.01090 0.01619 0.01216 0.01814 0.00634 24 1PZ -0.01339 0.00531 0.00460 -0.02742 0.02397 25 7 H 1S 0.00278 0.00502 0.03758 0.02592 0.03089 26 8 H 1S -0.14510 0.74064 -0.01597 -0.01217 -0.01470 27 9 H 1S 0.00226 0.01240 0.58247 -0.11838 -0.76138 28 10 H 1S -0.02849 -0.02852 -0.01961 0.00910 -0.01198 29 11 C 1S 0.00364 0.00022 0.01532 0.00214 0.00825 30 1PX 0.01035 0.00717 0.03680 -0.01062 0.02006 31 1PY 0.00395 0.00438 0.01317 -0.01939 0.01115 32 1PZ -0.00648 -0.01056 -0.02291 0.02765 -0.01643 33 12 C 1S 0.01918 -0.01299 0.00205 -0.01008 0.00289 34 1PX 0.04831 -0.01828 0.00428 -0.02108 0.00615 35 1PY 0.01145 0.00677 -0.00213 0.00645 -0.00314 36 1PZ -0.05954 0.01481 -0.00525 0.01257 -0.00461 37 13 H 1S 0.00317 -0.00237 -0.00085 -0.00525 0.00098 38 14 H 1S -0.00427 0.00538 -0.00113 0.01523 -0.00472 39 15 H 1S -0.00064 0.00196 0.00377 -0.00146 0.00351 40 16 H 1S -0.00275 -0.00311 -0.00668 -0.00131 -0.00464 41 17 S 1S -0.00028 0.01831 0.00044 -0.01194 0.00389 42 1PX 0.01775 0.00924 0.01469 0.08154 -0.01306 43 1PY -0.02565 0.03870 0.00771 -0.07308 0.01364 44 1PZ 0.00501 -0.00433 -0.00566 -0.08352 0.00983 45 1D 0 -0.00276 -0.00235 0.00571 -0.02764 0.00718 46 1D+1 0.00346 0.00853 0.00528 0.02182 -0.00245 47 1D-1 -0.02698 0.01797 0.00388 -0.00438 0.00607 48 1D+2 -0.00746 0.01367 0.00881 -0.02270 0.00692 49 1D-2 0.00612 -0.00723 -0.00679 -0.01012 -0.00091 50 18 O 1S 0.01012 -0.01190 -0.00216 0.00838 -0.00263 51 1PX -0.01694 -0.00802 -0.00437 -0.04080 0.00796 52 1PY -0.02172 0.01750 0.00402 -0.00567 0.00465 53 1PZ 0.02922 -0.02205 0.00019 0.05631 -0.01013 54 19 O 1S 0.00313 0.01297 0.00872 -0.03906 0.00634 55 1PX -0.02564 -0.03226 -0.01624 0.00744 0.00551 56 1PY 0.00204 -0.01123 0.03220 -0.01137 0.00989 57 1PZ 0.00443 0.04100 -0.06262 0.03356 -0.03179 16 17 18 19 20 16 1PZ 1.01294 17 5 C 1S -0.41036 1.10024 18 1PX -0.19099 -0.09248 0.81764 19 1PY 0.25321 -0.06346 -0.02035 0.97516 20 1PZ -0.55689 -0.01400 0.08394 0.07657 0.95051 21 6 C 1S 0.02187 0.24061 -0.26481 0.38497 0.03964 22 1PX 0.02554 0.25765 -0.15397 0.37412 0.01109 23 1PY -0.03290 -0.35023 0.37980 -0.41274 -0.06937 24 1PZ -0.00131 -0.04737 0.02110 -0.08551 0.10719 25 7 H 1S 0.02659 0.01373 0.00260 0.00155 0.00415 26 8 H 1S -0.01290 0.04394 0.01362 -0.02812 0.07495 27 9 H 1S 0.15750 -0.02252 -0.01348 0.00227 -0.01841 28 10 H 1S 0.02666 0.55247 -0.27545 -0.55408 -0.51396 29 11 C 1S -0.02522 -0.01919 0.00936 -0.00374 0.00844 30 1PX -0.05592 -0.01488 0.02431 -0.02330 -0.00668 31 1PY -0.01573 0.03513 0.00491 0.02102 0.00022 32 1PZ 0.02791 -0.00783 -0.02074 -0.01672 0.00034 33 12 C 1S 0.00258 0.01742 -0.02229 0.02770 0.00488 34 1PX 0.00669 0.00871 -0.00562 0.01314 0.00094 35 1PY -0.00248 -0.02185 0.03558 -0.03287 -0.00607 36 1PZ -0.00424 -0.00923 -0.00101 -0.01006 0.00116 37 13 H 1S 0.00248 -0.00749 0.00844 -0.01235 -0.00258 38 14 H 1S -0.00477 0.00483 -0.00092 0.00718 0.00065 39 15 H 1S -0.00524 -0.02087 0.01508 -0.02267 -0.00223 40 16 H 1S 0.01264 0.05585 -0.04853 0.06418 0.00153 41 17 S 1S -0.00223 0.04110 0.07603 0.02213 -0.04610 42 1PX -0.03446 -0.00614 0.05124 0.03916 -0.01264 43 1PY 0.00097 -0.03708 -0.00896 0.00232 0.01993 44 1PZ 0.03756 -0.01369 0.04215 0.03390 0.00382 45 1D 0 -0.00327 -0.01072 -0.01651 -0.00509 0.00649 46 1D+1 -0.01030 0.00668 0.00970 0.00803 -0.00503 47 1D-1 -0.00667 -0.00616 -0.03323 -0.01840 0.01026 48 1D+2 -0.01261 0.00748 0.03326 0.01817 -0.01106 49 1D-2 0.01106 0.00193 -0.01268 -0.00659 0.00394 50 18 O 1S 0.00421 0.00096 -0.00191 0.00101 0.00248 51 1PX 0.01518 -0.00209 -0.03755 -0.01874 0.01075 52 1PY -0.01419 0.00025 -0.02227 -0.01144 -0.00481 53 1PZ -0.01420 -0.01162 -0.05196 -0.02134 0.01641 54 19 O 1S -0.00515 0.07376 0.24954 0.09366 -0.10761 55 1PX 0.01497 -0.32699 -0.54957 -0.27500 0.30434 56 1PY -0.04033 -0.08444 -0.19227 0.08046 0.06302 57 1PZ 0.07862 0.17783 0.36860 0.12098 -0.01825 21 22 23 24 25 21 6 C 1S 1.10897 22 1PX 0.02331 0.97835 23 1PY -0.01196 0.00444 0.97740 24 1PZ 0.00912 -0.00775 -0.00810 0.98105 25 7 H 1S 0.03863 0.02083 0.03690 0.03191 0.82106 26 8 H 1S 0.00305 0.00071 -0.00190 0.00432 -0.01276 27 9 H 1S 0.02743 0.02841 -0.03058 -0.00890 -0.00973 28 10 H 1S -0.01624 -0.02065 0.02208 -0.00301 0.00804 29 11 C 1S 0.33602 -0.42692 0.04845 -0.24730 -0.00522 30 1PX 0.45363 -0.20389 0.23739 -0.61887 -0.00511 31 1PY -0.04706 0.23431 0.29515 -0.24235 -0.00045 32 1PZ 0.26686 -0.61922 -0.23597 0.41166 -0.00555 33 12 C 1S -0.01142 -0.00263 -0.01323 -0.00966 -0.01015 34 1PX 0.00786 0.00484 0.00271 -0.00105 0.00248 35 1PY 0.02216 0.01807 0.02075 0.02140 0.01462 36 1PZ 0.01851 0.00997 0.00521 0.01774 -0.00035 37 13 H 1S 0.05396 0.02479 0.05545 0.04907 0.01719 38 14 H 1S -0.01608 -0.00706 -0.01895 -0.01528 0.00721 39 15 H 1S -0.00922 0.01566 -0.01483 -0.00317 0.00851 40 16 H 1S -0.00580 0.00671 0.01544 0.01047 -0.00231 41 17 S 1S -0.00837 -0.00358 0.01249 -0.00228 -0.00058 42 1PX 0.02555 0.01795 -0.03192 0.00291 0.03192 43 1PY -0.00718 -0.01812 0.00612 0.01091 0.02365 44 1PZ 0.00252 -0.01405 -0.02329 0.01698 0.01799 45 1D 0 -0.00225 -0.00508 0.00017 0.00396 0.01362 46 1D+1 0.00064 0.00203 0.00829 0.00119 0.01604 47 1D-1 -0.00521 -0.00256 0.01147 -0.00191 0.02308 48 1D+2 -0.00907 -0.00732 0.01233 0.00098 -0.01219 49 1D-2 -0.00863 -0.00791 0.00868 0.00085 -0.00581 50 18 O 1S 0.00334 0.00312 -0.00619 0.00047 -0.00033 51 1PX -0.01193 -0.01204 0.01413 0.00023 -0.01700 52 1PY -0.01172 -0.00757 0.02310 -0.00338 -0.01250 53 1PZ 0.00675 0.01003 -0.00443 -0.00293 -0.01428 54 19 O 1S 0.01038 -0.00304 -0.02810 0.01192 0.01119 55 1PX 0.04651 0.02808 -0.05614 0.00317 0.01084 56 1PY -0.05132 -0.02366 0.06411 -0.00603 0.03321 57 1PZ 0.00017 -0.00536 -0.00874 0.00390 0.03259 26 27 28 29 30 26 8 H 1S 0.85036 27 9 H 1S -0.00797 0.83579 28 10 H 1S -0.01429 -0.00731 0.85104 29 11 C 1S 0.00388 -0.00293 -0.00863 1.12109 30 1PX 0.00729 -0.00903 -0.00781 -0.05979 1.03324 31 1PY 0.00215 -0.00201 -0.00673 0.00505 -0.02388 32 1PZ -0.00303 0.00535 -0.00267 -0.03378 -0.00163 33 12 C 1S -0.00305 0.00379 -0.00670 -0.01601 0.00546 34 1PX -0.01196 0.00571 -0.00243 0.01451 -0.06995 35 1PY -0.00205 -0.00081 0.00844 0.00122 -0.04356 36 1PZ 0.01204 -0.00618 0.00452 0.00716 0.08298 37 13 H 1S -0.00207 -0.00001 0.00924 0.00638 -0.00296 38 14 H 1S 0.00591 0.00056 -0.00337 0.00024 0.00122 39 15 H 1S 0.00019 -0.00256 0.01896 0.55703 -0.24929 40 16 H 1S -0.00035 0.00679 0.00193 0.55401 -0.46924 41 17 S 1S 0.01430 0.00478 0.01532 0.00480 0.00178 42 1PX -0.02743 0.00025 -0.07168 -0.00277 -0.01167 43 1PY 0.01582 -0.00784 -0.04970 0.00216 0.00058 44 1PZ 0.02257 0.00994 -0.05253 0.00190 -0.00258 45 1D 0 0.00579 -0.00173 -0.00798 -0.00070 -0.00065 46 1D+1 -0.00482 -0.00031 0.00062 -0.00048 -0.00244 47 1D-1 0.00578 -0.00723 0.01761 -0.00017 0.00360 48 1D+2 0.00860 -0.00144 -0.01707 0.00331 -0.00012 49 1D-2 -0.00012 0.00180 0.02148 -0.00015 0.00098 50 18 O 1S -0.00314 0.00254 0.00212 -0.00078 -0.00081 51 1PX 0.01197 -0.00227 0.02956 0.00028 0.00923 52 1PY 0.00588 -0.00596 0.02199 0.00115 0.00666 53 1PZ -0.01715 0.00019 0.02369 -0.00375 0.00174 54 19 O 1S 0.00618 0.01039 -0.01088 0.00496 -0.00603 55 1PX -0.00417 -0.02717 0.01454 -0.01936 0.02698 56 1PY 0.00096 -0.00604 -0.00446 0.00096 -0.00996 57 1PZ -0.00241 0.03025 -0.00436 0.01178 -0.01077 31 32 33 34 35 31 1PY 1.12316 32 1PZ 0.05382 1.03551 33 12 C 1S -0.01361 -0.00492 1.12049 34 1PX -0.04281 0.09555 -0.02988 1.10785 35 1PY -0.04920 0.07481 0.05726 0.01870 1.04003 36 1PZ 0.08804 -0.13562 0.01759 0.05354 0.01357 37 13 H 1S 0.00390 0.00103 0.55684 0.34421 0.51488 38 14 H 1S 0.00714 0.00762 0.55478 -0.68852 0.23279 39 15 H 1S -0.57578 -0.50956 0.00571 -0.00533 0.00203 40 16 H 1S 0.65379 0.08068 0.00113 -0.00620 -0.00732 41 17 S 1S -0.00591 0.01111 0.00314 -0.00068 -0.00464 42 1PX -0.00280 0.00238 -0.01173 0.04619 0.04881 43 1PY -0.00506 0.00395 0.00110 -0.01340 -0.01265 44 1PZ -0.00497 0.00535 0.01550 -0.02854 -0.05172 45 1D 0 -0.00009 -0.00068 0.00458 -0.00817 -0.01519 46 1D+1 -0.00221 0.00210 -0.00344 0.00919 0.00912 47 1D-1 0.00244 -0.00371 -0.00458 0.00044 0.00816 48 1D+2 -0.00522 0.00781 -0.00183 -0.00022 0.00602 49 1D-2 -0.00005 -0.00005 0.00263 -0.00489 -0.00785 50 18 O 1S 0.00104 -0.00126 0.00114 -0.00127 -0.00422 51 1PX 0.00653 -0.00986 0.00305 -0.01040 -0.00748 52 1PY 0.00268 -0.00389 -0.00485 0.00915 0.01761 53 1PZ 0.00782 -0.01152 -0.00530 0.01075 0.01571 54 19 O 1S -0.01187 0.01922 0.00336 -0.00103 -0.00830 55 1PX 0.04944 -0.08513 0.00003 -0.00049 0.00091 56 1PY -0.01024 0.01891 -0.00297 -0.00380 -0.00144 57 1PZ -0.02467 0.03966 0.00341 0.00516 -0.00527 36 37 38 39 40 36 1PZ 1.08957 37 13 H 1S 0.51837 0.83919 38 14 H 1S -0.35233 0.00709 0.83733 39 15 H 1S -0.00119 0.00691 -0.00187 0.84309 40 16 H 1S -0.00590 -0.00225 0.03314 0.00368 0.83925 41 17 S 1S 0.00268 0.00014 0.00187 0.00054 -0.00256 42 1PX -0.07148 -0.00455 0.00309 -0.00072 0.00532 43 1PY 0.01826 0.00018 -0.00009 0.00141 -0.00374 44 1PZ 0.05600 0.00153 -0.00832 -0.00019 -0.00056 45 1D 0 0.01713 0.00122 -0.00412 0.00038 -0.00070 46 1D+1 -0.01244 0.00027 -0.00081 0.00141 -0.00100 47 1D-1 -0.00670 -0.00098 0.00326 0.00049 -0.00116 48 1D+2 -0.00383 -0.00051 0.00309 0.00094 -0.00276 49 1D-2 0.01039 0.00134 -0.00286 0.00065 -0.00176 50 18 O 1S 0.00354 0.00037 -0.00091 -0.00037 0.00117 51 1PX 0.01454 0.00039 -0.00009 0.00026 -0.00254 52 1PY -0.01833 0.00013 0.00480 0.00097 -0.00302 53 1PZ -0.01838 0.00060 0.00156 -0.00067 0.00288 54 19 O 1S 0.00427 -0.00082 -0.00164 -0.00012 0.00076 55 1PX -0.00099 -0.00077 0.00307 -0.00594 0.01415 56 1PY 0.00569 0.00162 -0.00369 0.00453 -0.00904 57 1PZ -0.00438 -0.00117 -0.00343 0.00158 -0.00358 41 42 43 44 45 41 17 S 1S 1.85390 42 1PX 0.28003 1.02937 43 1PY -0.14724 -0.12452 0.77197 44 1PZ 0.09738 -0.01041 0.00849 0.80367 45 1D 0 0.00578 -0.02854 -0.01925 0.02033 0.06431 46 1D+1 0.03879 0.03361 -0.05008 -0.08061 -0.02997 47 1D-1 0.02824 0.01702 -0.12458 0.07180 -0.02679 48 1D+2 0.07094 0.05833 -0.11145 0.07327 0.04689 49 1D-2 -0.07318 -0.04698 -0.00687 -0.03316 -0.01422 50 18 O 1S 0.07814 -0.01941 0.31052 -0.17632 -0.01280 51 1PX -0.09789 0.43421 0.08573 0.01499 0.01537 52 1PY -0.20424 0.20060 -0.45741 0.57073 -0.08219 53 1PZ 0.10566 -0.03975 0.54510 0.19634 -0.25995 54 19 O 1S 0.00601 -0.14249 -0.14927 -0.13847 -0.00705 55 1PX 0.06983 -0.03740 -0.27625 -0.15109 -0.03694 56 1PY 0.15307 -0.40410 -0.16236 -0.35766 -0.02117 57 1PZ 0.03204 -0.32300 -0.31599 -0.06634 -0.13160 46 47 48 49 50 46 1D+1 0.05043 47 1D-1 0.02483 0.06978 48 1D+2 -0.00215 0.01362 0.08177 49 1D-2 -0.02830 0.00984 -0.03459 0.09768 50 18 O 1S -0.00093 -0.05141 -0.05422 0.00481 1.88315 51 1PX -0.17427 -0.01504 -0.05096 0.33478 -0.00205 52 1PY 0.05847 0.25969 0.10425 -0.00218 0.23873 53 1PZ 0.07035 0.08219 -0.24535 0.05111 -0.13130 54 19 O 1S 0.00320 0.03936 -0.03926 0.03708 0.01464 55 1PX -0.00672 0.05209 -0.13512 0.03739 0.03234 56 1PY 0.09301 0.14752 0.04000 0.15526 -0.02853 57 1PZ 0.00152 0.00836 -0.14380 0.16667 0.05239 51 52 53 54 55 51 1PX 1.73714 52 1PY -0.06865 1.40790 53 1PZ -0.00856 0.14905 1.62465 54 19 O 1S 0.06607 0.03406 0.08441 1.88040 55 1PX 0.00282 -0.01363 0.07354 0.11480 1.42253 56 1PY 0.16215 0.18591 0.06911 -0.07063 -0.21958 57 1PZ 0.12782 -0.01071 0.10199 -0.18212 0.14273 56 57 56 1PY 1.62670 57 1PZ -0.12665 1.64281 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08589 2 1PX 0.00000 0.92679 3 1PY 0.00000 0.00000 0.95272 4 1PZ 0.00000 0.00000 0.00000 0.94931 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13416 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09041 7 1PY 0.00000 1.05868 8 1PZ 0.00000 0.00000 1.13048 9 3 C 1S 0.00000 0.00000 0.00000 1.10952 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99176 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94930 12 1PZ 0.00000 1.04495 13 4 C 1S 0.00000 0.00000 1.12905 14 1PX 0.00000 0.00000 0.00000 1.03427 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07423 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01294 17 5 C 1S 0.00000 1.10024 18 1PX 0.00000 0.00000 0.81764 19 1PY 0.00000 0.00000 0.00000 0.97516 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95051 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10897 22 1PX 0.00000 0.97835 23 1PY 0.00000 0.00000 0.97740 24 1PZ 0.00000 0.00000 0.00000 0.98105 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82106 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85036 27 9 H 1S 0.00000 0.83579 28 10 H 1S 0.00000 0.00000 0.85104 29 11 C 1S 0.00000 0.00000 0.00000 1.12109 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03324 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12316 32 1PZ 0.00000 1.03551 33 12 C 1S 0.00000 0.00000 1.12049 34 1PX 0.00000 0.00000 0.00000 1.10785 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04003 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.08957 37 13 H 1S 0.00000 0.83919 38 14 H 1S 0.00000 0.00000 0.83733 39 15 H 1S 0.00000 0.00000 0.00000 0.84309 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83925 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 1.85390 42 1PX 0.00000 1.02937 43 1PY 0.00000 0.00000 0.77197 44 1PZ 0.00000 0.00000 0.00000 0.80367 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06431 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 0.05043 47 1D-1 0.00000 0.06978 48 1D+2 0.00000 0.00000 0.08177 49 1D-2 0.00000 0.00000 0.00000 0.09768 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88315 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 1.73714 52 1PY 0.00000 1.40790 53 1PZ 0.00000 0.00000 1.62465 54 19 O 1S 0.00000 0.00000 0.00000 1.88040 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42253 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 1.62670 57 1PZ 0.00000 1.64281 Gross orbital populations: 1 1 1 C 1S 1.08589 2 1PX 0.92679 3 1PY 0.95272 4 1PZ 0.94931 5 2 C 1S 1.13416 6 1PX 1.09041 7 1PY 1.05868 8 1PZ 1.13048 9 3 C 1S 1.10952 10 1PX 0.99176 11 1PY 0.94930 12 1PZ 1.04495 13 4 C 1S 1.12905 14 1PX 1.03427 15 1PY 1.07423 16 1PZ 1.01294 17 5 C 1S 1.10024 18 1PX 0.81764 19 1PY 0.97516 20 1PZ 0.95051 21 6 C 1S 1.10897 22 1PX 0.97835 23 1PY 0.97740 24 1PZ 0.98105 25 7 H 1S 0.82106 26 8 H 1S 0.85036 27 9 H 1S 0.83579 28 10 H 1S 0.85104 29 11 C 1S 1.12109 30 1PX 1.03324 31 1PY 1.12316 32 1PZ 1.03551 33 12 C 1S 1.12049 34 1PX 1.10785 35 1PY 1.04003 36 1PZ 1.08957 37 13 H 1S 0.83919 38 14 H 1S 0.83733 39 15 H 1S 0.84309 40 16 H 1S 0.83925 41 17 S 1S 1.85390 42 1PX 1.02937 43 1PY 0.77197 44 1PZ 0.80367 45 1D 0 0.06431 46 1D+1 0.05043 47 1D-1 0.06978 48 1D+2 0.08177 49 1D-2 0.09768 50 18 O 1S 1.88315 51 1PX 1.73714 52 1PY 1.40790 53 1PZ 1.62465 54 19 O 1S 1.88040 55 1PX 1.42253 56 1PY 1.62670 57 1PZ 1.64281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.914706 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413736 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095521 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045777 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821063 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835789 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851042 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.357940 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837329 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843089 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839248 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822886 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652838 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572437 Mulliken charges: 1 1 C 0.085294 2 C -0.413736 3 C -0.095521 4 C -0.250491 5 C 0.156446 6 C -0.045777 7 H 0.178937 8 H 0.149642 9 H 0.164211 10 H 0.148958 11 C -0.313000 12 C -0.357940 13 H 0.160806 14 H 0.162671 15 H 0.156911 16 H 0.160752 17 S 1.177114 18 O -0.652838 19 O -0.572437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085294 2 C -0.234799 3 C 0.054120 4 C -0.086279 5 C 0.305404 6 C -0.045777 11 C 0.004663 12 C -0.034464 17 S 1.177114 18 O -0.652838 19 O -0.572437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7524 Y= -1.5059 Z= 3.4679 Tot= 3.8549 N-N= 3.528828259778D+02 E-N=-6.338404039693D+02 KE=-3.453725480862D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173095 -0.999079 2 O -1.112490 -0.981183 3 O -1.038663 -0.956226 4 O -1.011927 -1.000545 5 O -0.983653 -0.946551 6 O -0.902934 -0.878587 7 O -0.865635 -0.847375 8 O -0.798892 -0.727835 9 O -0.781767 -0.749974 10 O -0.711253 -0.715707 11 O -0.645824 -0.621755 12 O -0.637418 -0.551199 13 O -0.612839 -0.594909 14 O -0.597574 -0.545200 15 O -0.556855 -0.514594 16 O -0.547884 -0.456042 17 O -0.527908 -0.491692 18 O -0.518986 -0.510551 19 O -0.504747 -0.471613 20 O -0.494081 -0.420171 21 O -0.472679 -0.400290 22 O -0.466960 -0.399065 23 O -0.452832 -0.421820 24 O -0.433211 -0.421769 25 O -0.409317 -0.345898 26 O -0.397337 -0.289718 27 O -0.387827 -0.366195 28 O -0.359942 -0.363842 29 O -0.321811 -0.279242 30 V -0.009071 -0.213040 31 V -0.001551 -0.249592 32 V 0.017743 -0.190481 33 V 0.034635 -0.195789 34 V 0.041525 -0.142038 35 V 0.063436 -0.236779 36 V 0.113919 -0.216595 37 V 0.116394 -0.147274 38 V 0.127108 -0.230150 39 V 0.135547 -0.201911 40 V 0.136105 -0.215293 41 V 0.148376 -0.241373 42 V 0.183347 -0.238107 43 V 0.188897 -0.256780 44 V 0.201563 -0.211831 45 V 0.202719 -0.185709 46 V 0.203933 -0.171169 47 V 0.204266 -0.195808 48 V 0.206967 -0.171006 49 V 0.209755 -0.162865 50 V 0.211860 -0.216260 51 V 0.213563 -0.224539 52 V 0.221276 -0.246532 53 V 0.223959 -0.241738 54 V 0.228132 -0.129269 55 V 0.232126 -0.121850 56 V 0.235230 -0.247622 57 V 0.267517 -0.036190 Total kinetic energy from orbitals=-3.453725480862D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095322 0.000226988 0.000066819 2 6 0.000000818 0.000053559 -0.000031233 3 6 -0.000049844 0.000064753 -0.000013245 4 6 -0.000051916 0.000074060 -0.000034594 5 6 0.000049512 0.000050624 -0.000033970 6 6 -0.000092379 0.000110155 -0.000091085 7 1 0.000000482 0.000004420 -0.000004197 8 1 -0.000012188 0.000014301 -0.000013355 9 1 -0.000006707 0.000018857 -0.000004861 10 1 0.000010011 0.000010670 0.000000203 11 6 0.000051759 -0.000032339 0.000111428 12 6 -0.000103841 -0.000251506 0.000108608 13 1 -0.000025991 -0.000043570 -0.000007325 14 1 -0.000000044 -0.000034337 0.000021627 15 1 0.000001678 -0.000000325 0.000011125 16 1 0.000023611 -0.000040575 0.000010340 17 16 0.000146540 0.000099621 0.000005477 18 8 0.000087442 -0.000266531 -0.000147678 19 8 0.000066380 -0.000058825 0.000045916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266531 RMS 0.000080793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340330 RMS 0.000101160 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08268 0.10585 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.71491171D-05 EMin= 8.59056475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00604504 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85317 0.00005 0.00000 0.00011 0.00011 2.85328 R2 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R3 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R4 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55216 0.00027 0.00000 0.00136 0.00135 3.55351 R7 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R8 2.04684 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R9 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R10 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R11 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72939 0.00002 0.00000 -0.00013 -0.00013 2.72926 R14 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R15 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R16 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R17 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R18 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 -0.00001 0.00000 -0.00034 -0.00034 3.21596 A1 1.96168 -0.00001 0.00000 -0.00007 -0.00007 1.96160 A2 2.13934 0.00004 0.00000 0.00025 0.00024 2.13958 A3 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A4 1.92825 -0.00017 0.00000 -0.00227 -0.00228 1.92598 A5 1.97249 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A6 1.80780 0.00030 0.00000 0.00347 0.00347 1.81127 A7 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A8 1.83004 -0.00013 0.00000 -0.00086 -0.00086 1.82918 A9 1.92216 0.00002 0.00000 0.00031 0.00031 1.92247 A10 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A11 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A12 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A13 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A14 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A15 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A16 1.89749 -0.00014 0.00000 -0.00076 -0.00076 1.89674 A17 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A18 1.86501 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A19 1.99576 0.00000 0.00000 -0.00008 -0.00007 1.99569 A20 1.89061 0.00028 0.00000 0.00154 0.00154 1.89215 A21 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A22 1.96049 0.00001 0.00000 0.00009 0.00008 1.96057 A23 2.19221 -0.00002 0.00000 -0.00010 -0.00010 2.19211 A24 2.13048 0.00001 0.00000 0.00004 0.00003 2.13051 A25 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A26 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A27 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A28 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A29 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A30 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A31 1.86502 0.00034 0.00000 0.00240 0.00240 1.86742 A32 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A33 1.94588 -0.00015 0.00000 -0.00083 -0.00083 1.94505 A34 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 D1 -0.85592 -0.00014 0.00000 -0.00534 -0.00533 -0.86126 D2 -3.10764 -0.00002 0.00000 -0.00302 -0.00302 -3.11066 D3 1.09575 -0.00021 0.00000 -0.00552 -0.00552 1.09023 D4 2.30849 -0.00017 0.00000 -0.01268 -0.01268 2.29581 D5 0.05677 -0.00006 0.00000 -0.01037 -0.01037 0.04641 D6 -2.02302 -0.00024 0.00000 -0.01287 -0.01287 -2.03590 D7 -0.02209 0.00007 0.00000 0.00554 0.00554 -0.01655 D8 3.12420 0.00003 0.00000 -0.00052 -0.00052 3.12368 D9 3.09603 0.00011 0.00000 0.01310 0.01310 3.10913 D10 -0.04087 0.00007 0.00000 0.00704 0.00704 -0.03383 D11 -0.01001 0.00000 0.00000 0.00330 0.00330 -0.00670 D12 3.11201 0.00005 0.00000 0.00501 0.00501 3.11702 D13 -3.12584 -0.00005 0.00000 -0.00499 -0.00499 -3.13083 D14 -0.00382 0.00000 0.00000 -0.00329 -0.00329 -0.00711 D15 0.88117 0.00012 0.00000 0.00147 0.00147 0.88264 D16 -2.25582 0.00013 0.00000 0.00243 0.00243 -2.25338 D17 3.12405 -0.00003 0.00000 -0.00078 -0.00078 3.12327 D18 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01276 D19 -1.05613 -0.00008 0.00000 -0.00112 -0.00112 -1.05725 D20 2.09007 -0.00008 0.00000 -0.00015 -0.00015 2.08991 D21 0.92407 0.00005 0.00000 0.00135 0.00136 0.92543 D22 -1.08262 0.00014 0.00000 0.00160 0.00160 -1.08102 D23 2.94652 -0.00007 0.00000 -0.00008 -0.00008 2.94644 D24 0.93983 0.00003 0.00000 0.00017 0.00017 0.94000 D25 -1.19000 -0.00010 0.00000 -0.00074 -0.00074 -1.19074 D26 3.08649 0.00000 0.00000 -0.00049 -0.00049 3.08600 D27 0.03331 0.00002 0.00000 0.00139 0.00139 0.03470 D28 -3.13468 0.00001 0.00000 0.00077 0.00077 -3.13392 D29 -3.11323 0.00001 0.00000 0.00036 0.00035 -3.11287 D30 0.00197 0.00000 0.00000 -0.00027 -0.00027 0.00170 D31 -0.92731 -0.00011 0.00000 -0.00136 -0.00136 -0.92867 D32 3.09674 -0.00001 0.00000 -0.00059 -0.00059 3.09615 D33 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D34 2.23872 -0.00010 0.00000 -0.00079 -0.00079 2.23793 D35 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D36 -2.00745 0.00009 0.00000 0.00044 0.00044 -2.00701 D37 0.89187 0.00004 0.00000 -0.00267 -0.00267 0.88919 D38 -2.25423 0.00009 0.00000 0.00314 0.00314 -2.25109 D39 -3.12857 -0.00004 0.00000 -0.00341 -0.00341 -3.13198 D40 0.00852 0.00000 0.00000 0.00241 0.00241 0.01093 D41 -1.12869 0.00011 0.00000 -0.00266 -0.00266 -1.13135 D42 2.00840 0.00015 0.00000 0.00316 0.00316 2.01155 D43 -1.03895 -0.00006 0.00000 -0.00074 -0.00074 -1.03969 D44 1.00263 -0.00014 0.00000 -0.00103 -0.00103 1.00160 D45 3.12571 -0.00002 0.00000 -0.00046 -0.00047 3.12525 D46 3.12859 0.00003 0.00000 0.00350 0.00350 3.13209 D47 -0.00040 0.00001 0.00000 0.00293 0.00293 0.00253 D48 -0.00788 -0.00002 0.00000 -0.00312 -0.00312 -0.01099 D49 -3.13687 -0.00004 0.00000 -0.00368 -0.00368 -3.14055 D50 0.05802 0.00001 0.00000 0.00062 0.00062 0.05863 D51 -1.88269 -0.00029 0.00000 -0.00181 -0.00181 -1.88450 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018412 0.001800 NO RMS Displacement 0.006044 0.001200 NO Predicted change in Energy=-8.584502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800463 0.846855 0.662424 2 6 0 0.422374 0.168955 1.232422 3 6 0 0.119202 -1.253813 1.565468 4 6 0 -0.462020 -1.977216 0.595068 5 6 0 -0.676641 -1.240294 -0.710261 6 6 0 -1.432261 0.054610 -0.422078 7 1 0 0.882804 0.734978 2.061562 8 1 0 0.372376 -1.621803 2.552186 9 1 0 -0.754820 -3.013803 0.665644 10 1 0 -1.115051 -1.854057 -1.522431 11 6 0 -2.533100 0.396002 -1.092328 12 6 0 -1.230430 2.035396 1.093218 13 1 0 -0.746952 2.597187 1.878647 14 1 0 -2.090599 2.542640 0.680051 15 1 0 -2.960876 -0.203284 -1.883812 16 1 0 -3.084509 1.308237 -0.906497 17 16 0 1.605634 0.079333 -0.226316 18 8 0 1.723779 1.428119 -0.761980 19 8 0 0.631754 -0.901341 -1.219294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509893 0.000000 3 C 2.464564 1.492347 0.000000 4 C 2.845076 2.407160 1.342686 0.000000 5 C 2.501157 2.639665 2.410911 1.514266 0.000000 6 C 1.484239 2.487995 2.840660 2.470682 1.526691 7 H 2.191687 1.104469 2.187347 3.363800 3.743872 8 H 3.322804 2.225104 1.083110 2.157045 3.448122 9 H 3.860929 3.440490 2.161288 1.079457 2.246010 10 H 3.488191 3.747728 3.379170 2.219329 1.108390 11 C 2.506881 3.767073 4.101277 3.573351 2.503972 12 C 1.335322 2.496947 3.586561 4.115782 3.780128 13 H 2.132070 2.771506 3.959609 4.759614 4.629649 14 H 2.130833 3.500647 4.481098 4.805059 4.271163 15 H 3.500499 4.614743 4.742153 3.941568 2.769537 16 H 2.809137 4.262765 4.789413 4.463894 3.511601 17 S 2.677360 1.880439 2.682768 3.029729 2.680373 18 O 2.956112 2.693843 3.896722 4.267974 3.589585 19 O 2.940799 2.683334 2.853392 2.376080 1.444265 6 7 8 9 10 6 C 0.000000 7 H 3.462788 0.000000 8 H 3.861777 2.460826 0.000000 9 H 3.325240 4.322472 2.601399 0.000000 10 H 2.225849 4.851756 4.343833 2.502488 0.000000 11 C 1.333277 4.661580 5.078957 4.228417 2.694181 12 C 2.502074 2.663557 4.251198 5.089542 4.688579 13 H 3.496810 2.481408 4.416608 5.740614 5.613947 14 H 2.799713 3.743974 5.187844 5.714768 5.013339 15 H 2.130689 5.587503 5.727202 4.389239 2.502542 16 H 2.129828 4.987742 5.700673 5.155493 3.776008 17 S 3.044297 2.487315 3.483512 3.991845 3.580508 18 O 3.458707 3.026561 4.702341 5.283203 4.405670 19 O 2.410301 3.674859 3.848428 3.152471 2.012681 11 12 13 14 15 11 C 0.000000 12 C 3.026743 0.000000 13 H 4.106365 1.079934 0.000000 14 H 2.818722 1.080692 1.801387 0.000000 15 H 1.081010 4.107169 5.186539 3.856277 0.000000 16 H 1.082016 2.822274 3.857796 2.242486 1.804196 17 S 4.240209 3.689256 4.037960 4.533379 4.866229 18 O 4.392655 3.540889 3.800545 4.227422 5.085861 19 O 3.422793 4.176107 4.872142 4.783276 3.719658 16 17 18 19 16 H 0.000000 17 S 4.895947 0.000000 18 O 4.811953 1.456063 0.000000 19 O 4.334822 1.701814 2.613053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838784 0.831552 0.543406 2 6 0 0.463874 0.389802 1.166073 3 6 0 0.339776 -0.998535 1.699198 4 6 0 -0.160312 -1.913953 0.853782 5 6 0 -0.477937 -1.396839 -0.533557 6 6 0 -1.382013 -0.173449 -0.404138 7 1 0 0.861583 1.116470 1.896575 8 1 0 0.647146 -1.192761 2.719456 9 1 0 -0.324086 -2.957971 1.073850 10 1 0 -0.847791 -2.165459 -1.241340 11 6 0 -2.523828 -0.061990 -1.083450 12 6 0 -1.405073 2.008935 0.819398 13 1 0 -0.984478 2.728091 1.506546 14 1 0 -2.325227 2.347850 0.365142 15 1 0 -2.884651 -0.812234 -1.773032 16 1 0 -3.179878 0.795202 -1.008757 17 16 0 1.632392 0.239050 -0.299496 18 8 0 1.579511 1.504446 -1.017894 19 8 0 0.773601 -0.979086 -1.120955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590253 1.1216433 0.9667119 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 352.8242922005 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002509 0.002429 -0.001625 Ang= 0.44 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) = -0.323536197225E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 0.000048386 0.000002399 0.000073010 2 6 0.000142230 0.000210957 -0.000241497 3 6 -0.000095201 -0.000114320 0.000000439 4 6 0.000032630 -0.000036700 0.000047353 5 6 0.000061086 0.000083402 -0.000118844 6 6 -0.000009486 -0.000116016 0.000073453 7 1 0.000053812 0.000039612 -0.000083227 8 1 -0.000000963 -0.000010317 -0.000008051 9 1 -0.000008935 0.000000336 0.000005838 10 1 -0.000004705 0.000010606 -0.000019972 11 6 -0.000035757 0.000002728 -0.000017899 12 6 -0.000118899 -0.000050645 0.000150762 13 1 0.000014513 0.000013788 -0.000029392 14 1 0.000017579 0.000018123 -0.000017400 15 1 0.000010778 0.000010810 -0.000026326 16 1 0.000018512 0.000020846 -0.000028687 17 16 -0.000007815 0.000154724 0.000231563 18 8 -0.000045873 -0.000237691 -0.000011642 19 8 -0.000071891 -0.000002641 0.000020521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241497 RMS 0.000083897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219618 RMS 0.000049800 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-8.58D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.0454D-01 9.3825D-02 Trust test= 1.24D+00 RLast= 3.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07709 0.08236 0.10415 0.11294 0.12085 Eigenvalues --- 0.13433 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22689 Eigenvalues --- 0.24997 0.25029 0.28307 0.28585 0.29780 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58388 0.59002 Eigenvalues --- 0.93066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.71832391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31790 -0.31790 Iteration 1 RMS(Cart)= 0.00488933 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85328 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R2 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R3 2.52339 0.00004 -0.00012 0.00013 0.00001 2.52341 R4 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R7 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R8 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R9 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R10 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R11 2.88503 -0.00002 0.00005 -0.00003 0.00002 2.88505 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R14 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R15 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R16 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R17 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R18 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00020 3.21577 A1 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A2 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A3 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A4 1.92598 -0.00007 -0.00072 -0.00112 -0.00184 1.92413 A5 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A6 1.81127 0.00013 0.00110 0.00155 0.00265 1.81392 A7 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A8 1.82918 -0.00006 -0.00027 -0.00017 -0.00044 1.82874 A9 1.92247 -0.00004 0.00010 -0.00096 -0.00086 1.92161 A10 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A11 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A12 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A13 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A14 2.19881 0.00001 0.00000 0.00002 0.00001 2.19883 A15 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A16 1.89674 -0.00003 -0.00024 0.00006 -0.00018 1.89656 A17 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A18 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A19 1.99569 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A20 1.89215 0.00006 0.00049 0.00008 0.00057 1.89272 A21 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A22 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A23 2.19211 0.00000 -0.00003 -0.00002 -0.00006 2.19206 A24 2.13051 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A25 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A26 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A27 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A28 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A29 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A30 1.97167 -0.00001 0.00004 -0.00007 -0.00003 1.97164 A31 1.86742 0.00006 0.00076 0.00037 0.00113 1.86855 A32 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A33 1.94505 -0.00010 -0.00026 -0.00115 -0.00142 1.94363 A34 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 D1 -0.86126 -0.00006 -0.00170 -0.00321 -0.00490 -0.86615 D2 -3.11066 -0.00007 -0.00096 -0.00327 -0.00423 -3.11488 D3 1.09023 -0.00009 -0.00176 -0.00308 -0.00484 1.08538 D4 2.29581 -0.00003 -0.00403 -0.00400 -0.00803 2.28778 D5 0.04641 -0.00005 -0.00330 -0.00406 -0.00736 0.03905 D6 -2.03590 -0.00007 -0.00409 -0.00388 -0.00797 -2.04387 D7 -0.01655 0.00005 0.00176 0.00378 0.00554 -0.01101 D8 3.12368 0.00009 -0.00017 0.00623 0.00607 3.12975 D9 3.10913 0.00003 0.00416 0.00460 0.00876 3.11789 D10 -0.03383 0.00006 0.00224 0.00705 0.00929 -0.02454 D11 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D12 3.11702 -0.00004 0.00159 -0.00077 0.00082 3.11783 D13 -3.13083 0.00004 -0.00159 0.00094 -0.00065 -3.13148 D14 -0.00711 -0.00001 -0.00105 -0.00167 -0.00272 -0.00983 D15 0.88264 0.00005 0.00047 0.00080 0.00126 0.88391 D16 -2.25338 0.00004 0.00077 0.00094 0.00172 -2.25167 D17 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D18 -0.01276 0.00001 0.00006 0.00060 0.00066 -0.01210 D19 -1.05725 -0.00003 -0.00035 -0.00042 -0.00078 -1.05802 D20 2.08991 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D21 0.92543 -0.00002 0.00043 -0.00081 -0.00038 0.92505 D22 -1.08102 0.00006 0.00051 0.00025 0.00076 -1.08026 D23 2.94644 -0.00007 -0.00003 -0.00148 -0.00150 2.94494 D24 0.94000 0.00002 0.00005 -0.00042 -0.00037 0.93964 D25 -1.19074 -0.00005 -0.00023 -0.00123 -0.00146 -1.19220 D26 3.08600 0.00003 -0.00016 -0.00017 -0.00032 3.08568 D27 0.03470 0.00000 0.00044 0.00067 0.00111 0.03581 D28 -3.13392 -0.00001 0.00024 0.00041 0.00065 -3.13327 D29 -3.11287 0.00001 0.00011 0.00051 0.00063 -3.11225 D30 0.00170 0.00001 -0.00009 0.00025 0.00017 0.00186 D31 -0.92867 -0.00003 -0.00043 -0.00024 -0.00068 -0.92935 D32 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D33 1.10957 0.00001 -0.00004 -0.00030 -0.00035 1.10923 D34 2.23793 -0.00002 -0.00025 0.00000 -0.00025 2.23768 D35 -0.02043 0.00000 0.00000 -0.00026 -0.00026 -0.02070 D36 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D37 0.88919 0.00003 -0.00085 -0.00215 -0.00300 0.88619 D38 -2.25109 -0.00001 0.00100 -0.00451 -0.00351 -2.25460 D39 -3.13198 0.00002 -0.00108 -0.00169 -0.00277 -3.13475 D40 0.01093 -0.00002 0.00076 -0.00405 -0.00328 0.00765 D41 -1.13135 0.00006 -0.00084 -0.00181 -0.00266 -1.13401 D42 2.01155 0.00003 0.00100 -0.00417 -0.00317 2.00838 D43 -1.03969 -0.00002 -0.00023 -0.00085 -0.00109 -1.04077 D44 1.00160 -0.00005 -0.00033 -0.00093 -0.00126 1.00034 D45 3.12525 -0.00002 -0.00015 -0.00101 -0.00115 3.12409 D46 3.13209 -0.00004 0.00111 -0.00245 -0.00134 3.13075 D47 0.00253 0.00001 0.00093 0.00019 0.00113 0.00366 D48 -0.01099 0.00000 -0.00099 0.00023 -0.00076 -0.01175 D49 -3.14055 0.00005 -0.00117 0.00288 0.00171 -3.13885 D50 0.05863 -0.00002 0.00020 0.00089 0.00109 0.05972 D51 -1.88450 -0.00007 -0.00057 0.00071 0.00013 -1.88436 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015811 0.001800 NO RMS Displacement 0.004889 0.001200 NO Predicted change in Energy=-2.678470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800603 0.846932 0.662904 2 6 0 0.424356 0.170754 1.230119 3 6 0 0.120412 -1.251529 1.565810 4 6 0 -0.462890 -1.975818 0.597275 5 6 0 -0.677405 -1.240888 -0.709356 6 6 0 -1.431438 0.055311 -0.422782 7 1 0 0.886704 0.738134 2.057207 8 1 0 0.374308 -1.618264 2.552793 9 1 0 -0.757012 -3.011886 0.669935 10 1 0 -1.116917 -1.855320 -1.520449 11 6 0 -2.530097 0.398545 -1.095718 12 6 0 -1.235116 2.031859 1.099083 13 1 0 -0.752558 2.592881 1.885586 14 1 0 -2.097384 2.537556 0.688418 15 1 0 -2.956553 -0.199676 -1.888739 16 1 0 -3.079581 1.312404 -0.912232 17 16 0 1.606178 0.077119 -0.229040 18 8 0 1.724611 1.423623 -0.769841 19 8 0 0.631187 -0.905038 -1.219282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509793 0.000000 3 C 2.463138 1.492635 0.000000 4 C 2.843637 2.407378 1.342719 0.000000 5 C 2.501453 2.639730 2.411017 1.514405 0.000000 6 C 1.484361 2.487847 2.840874 2.470645 1.526703 7 H 2.191558 1.104428 2.188021 3.364275 3.743906 8 H 3.321038 2.225434 1.083095 2.157034 3.448207 9 H 3.859070 3.440732 2.161324 1.079456 2.246156 10 H 3.488444 3.747816 3.379429 2.219690 1.108408 11 C 2.506980 3.766989 4.102642 3.574517 2.503894 12 C 1.335330 2.496944 3.582726 4.112131 3.780525 13 H 2.132041 2.771546 3.955228 4.755698 4.630028 14 H 2.130846 3.500624 4.477232 4.801086 4.271622 15 H 3.500626 4.614655 4.744261 3.943767 2.769401 16 H 2.809174 4.262700 4.791075 4.465209 3.511540 17 S 2.679696 1.880057 2.682218 3.029585 2.680036 18 O 2.960074 2.694473 3.896814 4.267361 3.587891 19 O 2.943135 2.683221 2.852663 2.375596 1.444033 6 7 8 9 10 6 C 0.000000 7 H 3.462712 0.000000 8 H 3.862075 2.461863 0.000000 9 H 3.325144 4.323075 2.601388 0.000000 10 H 2.225827 4.851816 4.344105 2.502990 0.000000 11 C 1.333306 4.661630 5.080819 4.229941 2.693952 12 C 2.502270 2.663428 4.245812 5.084497 4.688931 13 H 3.496956 2.481274 4.410073 5.735089 5.614296 14 H 2.799963 3.743833 5.182278 5.709050 5.013758 15 H 2.130733 5.587539 5.730116 4.392416 2.502210 16 H 2.129841 4.987863 5.703032 5.157234 3.775772 17 S 3.043866 2.486264 3.482875 3.991838 3.580126 18 O 3.457365 3.027240 4.702796 5.282533 4.403313 19 O 2.410624 3.674328 3.847497 3.151991 2.012363 11 12 13 14 15 11 C 0.000000 12 C 3.026854 0.000000 13 H 4.106450 1.079905 0.000000 14 H 2.818821 1.080686 1.801341 0.000000 15 H 1.081024 4.107331 5.186665 3.856468 0.000000 16 H 1.082007 2.822243 3.857777 2.242274 1.804186 17 S 4.238304 3.695656 4.045286 4.540028 4.863098 18 O 4.388568 3.552860 3.815079 4.239695 5.079402 19 O 3.421742 4.181300 4.877540 4.789142 3.717201 16 17 18 19 16 H 0.000000 17 S 4.893773 0.000000 18 O 4.807589 1.455873 0.000000 19 O 4.333720 1.701710 2.611559 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844896 0.829061 0.541074 2 6 0 0.460307 0.396750 1.164796 3 6 0 0.341284 -0.990556 1.702548 4 6 0 -0.153767 -1.910877 0.859441 5 6 0 -0.470160 -1.399916 -0.530608 6 6 0 -1.379552 -0.179811 -0.407424 7 1 0 0.854041 1.128010 1.892802 8 1 0 0.647591 -1.180078 2.723994 9 1 0 -0.314010 -2.954722 1.082901 10 1 0 -0.835166 -2.172303 -1.236836 11 6 0 -2.518270 -0.073779 -1.092831 12 6 0 -1.422048 2.000579 0.819543 13 1 0 -1.007797 2.722375 1.507732 14 1 0 -2.344650 2.332480 0.365088 15 1 0 -2.872224 -0.826077 -1.783757 16 1 0 -3.177295 0.781599 -1.023891 17 16 0 1.632451 0.245441 -0.297325 18 8 0 1.575345 1.506391 -1.022799 19 8 0 0.781269 -0.979772 -1.115959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589922 1.1201692 0.9672828 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 352.8107871934 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001187 0.001068 -0.002385 Ang= 0.33 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) = -0.323570522112E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 -0.000044427 -0.000009608 0.000023348 2 6 0.000130994 0.000044454 -0.000185316 3 6 -0.000076388 -0.000090000 0.000002033 4 6 0.000072142 -0.000021947 0.000041229 5 6 -0.000018399 0.000009609 -0.000001849 6 6 0.000006579 -0.000047848 0.000050754 7 1 0.000035250 0.000012726 -0.000020747 8 1 -0.000001407 0.000007923 -0.000007370 9 1 -0.000006057 0.000005786 0.000004606 10 1 -0.000025635 -0.000007584 0.000012290 11 6 0.000090230 0.000076665 -0.000105020 12 6 0.000015325 0.000014630 -0.000022774 13 1 -0.000007377 -0.000001616 0.000005673 14 1 -0.000015611 -0.000010061 0.000020497 15 1 -0.000019883 -0.000020217 0.000018559 16 1 -0.000019241 -0.000001013 0.000015191 17 16 -0.000009403 0.000077646 0.000227167 18 8 -0.000044518 -0.000040957 -0.000004120 19 8 -0.000062176 0.000001414 -0.000074150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227167 RMS 0.000056978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186041 RMS 0.000027163 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-06 DEPred=-2.68D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3205D-02 Trust test= 1.28D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00380 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03281 0.04952 0.05275 0.05326 0.06997 Eigenvalues --- 0.07800 0.08419 0.10460 0.11243 0.12617 Eigenvalues --- 0.13505 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18472 0.20727 0.23249 Eigenvalues --- 0.24998 0.25030 0.28357 0.28666 0.29797 Eigenvalues --- 0.31379 0.32229 0.32773 0.33206 0.34093 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58391 0.59001 Eigenvalues --- 0.92972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.61636342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39054 -0.38896 -0.00157 Iteration 1 RMS(Cart)= 0.00395967 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85310 0.00001 -0.00007 0.00005 -0.00002 2.85307 R2 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R3 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R4 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00019 -0.00028 -0.00073 -0.00101 3.55179 R7 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R8 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R9 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R10 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R11 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R14 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R15 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R16 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R17 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R18 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R19 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A2 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A3 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A4 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92297 A5 1.97243 0.00000 0.00000 0.00006 0.00006 1.97249 A6 1.81392 0.00001 0.00104 0.00043 0.00147 1.81540 A7 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A8 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A9 1.92161 -0.00003 -0.00034 -0.00030 -0.00063 1.92097 A10 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A11 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A12 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A13 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A14 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A15 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A16 1.89656 0.00002 -0.00007 0.00052 0.00044 1.89700 A17 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00260 A18 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A19 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A20 1.89272 -0.00004 0.00023 -0.00055 -0.00032 1.89240 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A23 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A24 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A25 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A26 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A27 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A28 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A29 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A30 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A31 1.86855 -0.00003 0.00045 -0.00005 0.00040 1.86895 A32 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A33 1.94363 -0.00003 -0.00056 -0.00054 -0.00110 1.94253 A34 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 D1 -0.86615 -0.00001 -0.00192 -0.00210 -0.00402 -0.87018 D2 -3.11488 -0.00002 -0.00166 -0.00179 -0.00345 -3.11833 D3 1.08538 0.00001 -0.00190 -0.00174 -0.00364 1.08174 D4 2.28778 0.00000 -0.00316 -0.00218 -0.00533 2.28244 D5 0.03905 -0.00001 -0.00289 -0.00187 -0.00476 0.03429 D6 -2.04387 0.00002 -0.00313 -0.00182 -0.00495 -2.04882 D7 -0.01101 0.00003 0.00217 0.00277 0.00494 -0.00607 D8 3.12975 0.00004 0.00237 0.00394 0.00631 3.13606 D9 3.11789 0.00002 0.00344 0.00285 0.00629 3.12418 D10 -0.02454 0.00003 0.00364 0.00402 0.00766 -0.01688 D11 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D12 3.11783 0.00002 0.00033 0.00137 0.00170 3.11953 D13 -3.13148 0.00000 -0.00026 -0.00068 -0.00094 -3.13242 D14 -0.00983 0.00003 -0.00107 0.00129 0.00022 -0.00961 D15 0.88391 0.00001 0.00050 0.00047 0.00096 0.88487 D16 -2.25167 0.00000 0.00067 0.00065 0.00132 -2.25035 D17 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D18 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D19 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05831 D20 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08966 D21 0.92505 -0.00003 -0.00015 -0.00080 -0.00095 0.92410 D22 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08021 D23 2.94494 -0.00003 -0.00059 -0.00100 -0.00159 2.94335 D24 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D25 -1.19220 -0.00002 -0.00057 -0.00098 -0.00155 -1.19374 D26 3.08568 0.00001 -0.00013 -0.00042 -0.00055 3.08513 D27 0.03581 -0.00002 0.00044 0.00013 0.00056 0.03637 D28 -3.13327 0.00000 0.00026 0.00040 0.00065 -3.13261 D29 -3.11225 -0.00001 0.00024 -0.00007 0.00018 -3.11207 D30 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D31 -0.92935 0.00002 -0.00027 0.00043 0.00016 -0.92919 D32 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D33 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D34 2.23768 0.00001 -0.00010 0.00018 0.00008 2.23775 D35 -0.02070 0.00000 -0.00010 -0.00003 -0.00014 -0.02083 D36 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D37 0.88619 -0.00002 -0.00118 -0.00204 -0.00322 0.88297 D38 -2.25460 -0.00003 -0.00137 -0.00317 -0.00453 -2.25913 D39 -3.13475 -0.00001 -0.00109 -0.00186 -0.00295 -3.13770 D40 0.00765 -0.00002 -0.00128 -0.00299 -0.00427 0.00338 D41 -1.13401 -0.00002 -0.00104 -0.00193 -0.00298 -1.13698 D42 2.00838 -0.00003 -0.00123 -0.00306 -0.00429 2.00409 D43 -1.04077 0.00000 -0.00043 -0.00056 -0.00099 -1.04176 D44 1.00034 0.00002 -0.00049 -0.00028 -0.00077 0.99957 D45 3.12409 0.00000 -0.00045 -0.00050 -0.00095 3.12314 D46 3.13075 0.00002 -0.00052 0.00081 0.00030 3.13105 D47 0.00366 -0.00002 0.00044 -0.00173 -0.00128 0.00237 D48 -0.01175 0.00003 -0.00030 0.00209 0.00179 -0.00996 D49 -3.13885 -0.00001 0.00066 -0.00045 0.00021 -3.13863 D50 0.05972 -0.00002 0.00043 0.00072 0.00114 0.06087 D51 -1.88436 0.00001 0.00005 0.00086 0.00091 -1.88345 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012477 0.001800 NO RMS Displacement 0.003960 0.001200 NO Predicted change in Energy=-9.908672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800777 0.846718 0.663434 2 6 0 0.425873 0.171772 1.228424 3 6 0 0.121662 -1.250133 1.566259 4 6 0 -0.463216 -1.975156 0.599299 5 6 0 -0.678346 -1.241730 -0.708216 6 6 0 -1.430703 0.055803 -0.423285 7 1 0 0.889814 0.740095 2.053973 8 1 0 0.376346 -1.615731 2.553430 9 1 0 -0.758278 -3.010824 0.673673 10 1 0 -1.119164 -1.856884 -1.518070 11 6 0 -2.526645 0.401414 -1.099420 12 6 0 -1.238195 2.029261 1.103098 13 1 0 -0.756707 2.589412 1.890854 14 1 0 -2.102645 2.533310 0.695021 15 1 0 -2.952718 -0.196449 -1.892931 16 1 0 -3.074860 1.316331 -0.917354 17 16 0 1.605834 0.076065 -0.231420 18 8 0 1.722817 1.421219 -0.775637 19 8 0 0.630111 -0.907795 -1.219439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509780 0.000000 3 C 2.462269 1.492813 0.000000 4 C 2.842716 2.407401 1.342667 0.000000 5 C 2.501605 2.639670 2.411082 1.514526 0.000000 6 C 1.484355 2.487663 2.841407 2.471134 1.526702 7 H 2.191590 1.104429 2.188363 3.364426 3.743854 8 H 3.319844 2.225593 1.083067 2.157008 3.448273 9 H 3.857789 3.440767 2.161258 1.079444 2.246264 10 H 3.488523 3.747774 3.379480 2.219799 1.108422 11 C 2.506904 3.766822 4.104507 3.576516 2.503831 12 C 1.335308 2.497017 3.580245 4.109716 3.780697 13 H 2.132015 2.771695 3.952088 4.752845 4.630222 14 H 2.130834 3.500683 4.474488 4.798245 4.271841 15 H 3.500578 4.614468 4.746373 3.946216 2.769283 16 H 2.809071 4.262571 4.792997 4.467080 3.511509 17 S 2.680755 1.879524 2.682017 3.029616 2.679812 18 O 2.961334 2.694334 3.896702 4.266679 3.586282 19 O 2.944651 2.683135 2.852337 2.375380 1.443925 6 7 8 9 10 6 C 0.000000 7 H 3.462638 0.000000 8 H 3.862679 2.462322 0.000000 9 H 3.325609 4.323289 2.601373 0.000000 10 H 2.225755 4.851782 4.344171 2.503109 0.000000 11 C 1.333301 4.661628 5.083261 4.232534 2.693730 12 C 2.502287 2.663557 4.242191 5.081061 4.689010 13 H 3.496954 2.481454 4.405230 5.730984 5.614418 14 H 2.800028 3.743952 5.178188 5.704840 5.013862 15 H 2.130732 5.587505 5.732989 4.395876 2.501896 16 H 2.129856 4.987933 5.705625 5.159669 3.775566 17 S 3.042660 2.485285 3.482702 3.992130 3.580136 18 O 3.454446 3.027295 4.703056 5.281982 4.401592 19 O 2.410257 3.673992 3.847092 3.151861 2.012439 11 12 13 14 15 11 C 0.000000 12 C 3.026726 0.000000 13 H 4.106306 1.079889 0.000000 14 H 2.818647 1.080678 1.801309 0.000000 15 H 1.081036 4.107257 5.186571 3.856385 0.000000 16 H 1.082016 2.822027 3.857539 2.241873 1.804209 17 S 4.235169 3.699245 4.050008 4.544135 4.859555 18 O 4.382095 3.559066 3.823988 4.246615 5.072063 19 O 3.419582 4.184620 4.881357 4.793153 3.714333 16 17 18 19 16 H 0.000000 17 S 4.890569 0.000000 18 O 4.800915 1.455780 0.000000 19 O 4.331836 1.701822 2.610608 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849400 0.825820 0.540883 2 6 0 0.458396 0.400724 1.164100 3 6 0 0.344602 -0.986280 1.704250 4 6 0 -0.146613 -1.909813 0.862497 5 6 0 -0.463848 -1.402439 -0.528806 6 6 0 -1.377419 -0.185112 -0.409128 7 1 0 0.849292 1.134913 1.890688 8 1 0 0.651013 -1.172826 2.726183 9 1 0 -0.303424 -2.953778 1.087769 10 1 0 -0.825606 -2.177408 -1.233897 11 6 0 -2.513313 -0.082221 -1.099672 12 6 0 -1.434751 1.992600 0.822019 13 1 0 -1.025627 2.715676 1.511902 14 1 0 -2.360156 2.318650 0.369049 15 1 0 -2.862608 -0.836013 -1.791358 16 1 0 -3.175169 0.771201 -1.033504 17 16 0 1.631605 0.251831 -0.296729 18 8 0 1.568512 1.510266 -1.025876 19 8 0 0.786572 -0.978939 -1.113628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584592 1.1196943 0.9681528 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 352.8158639553 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000414 0.000469 -0.002137 Ang= 0.26 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) = -0.323582860811E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9991 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 -0.000028109 0.000011437 -0.000021695 2 6 0.000092509 -0.000026886 -0.000078690 3 6 -0.000032477 -0.000028091 0.000037909 4 6 0.000020616 -0.000013315 -0.000027538 5 6 -0.000036067 -0.000028003 0.000053775 6 6 0.000015499 -0.000027534 0.000015309 7 1 0.000009345 0.000004128 0.000018959 8 1 0.000003413 0.000010509 -0.000000021 9 1 0.000001836 -0.000002277 -0.000005750 10 1 -0.000017820 -0.000011871 0.000024715 11 6 -0.000005930 0.000013153 -0.000021500 12 6 -0.000008333 0.000001563 0.000017244 13 1 0.000009476 0.000011634 -0.000008450 14 1 0.000000338 0.000003637 -0.000000972 15 1 0.000003638 0.000000481 -0.000007673 16 1 0.000006683 0.000018263 -0.000014112 17 16 -0.000002306 0.000001490 0.000131880 18 8 -0.000011821 0.000079770 -0.000014068 19 8 -0.000020492 -0.000018087 -0.000099323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131880 RMS 0.000034060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086370 RMS 0.000021721 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-06 DEPred=-9.91D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9716D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03583 0.04958 0.05272 0.05338 0.06943 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12934 Eigenvalues --- 0.14080 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18220 0.20716 0.22106 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32366 0.32781 0.33252 0.33748 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37564 0.51918 0.58386 0.59037 Eigenvalues --- 0.94217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29662478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37413 -0.25277 -0.27598 0.15462 Iteration 1 RMS(Cart)= 0.00243522 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R2 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R3 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R4 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55179 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R7 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R8 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R9 2.86204 0.00000 0.00014 -0.00013 0.00001 2.86205 R10 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R11 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R15 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R16 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00032 0.00042 3.21640 A1 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A2 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A3 2.18208 0.00001 0.00004 0.00004 0.00009 2.18216 A4 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A5 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A6 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A7 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A8 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A9 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A11 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A12 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A13 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A14 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A15 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A16 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A17 2.00260 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A18 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86389 A19 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A20 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89182 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A23 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A24 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A25 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A26 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A27 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A28 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A29 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A30 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A31 1.86895 -0.00004 -0.00009 0.00008 -0.00001 1.86894 A32 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A33 1.94253 0.00001 -0.00046 0.00006 -0.00040 1.94213 A34 2.03499 -0.00003 -0.00010 -0.00025 -0.00035 2.03464 D1 -0.87018 0.00001 -0.00127 -0.00084 -0.00212 -0.87230 D2 -3.11833 0.00001 -0.00134 -0.00034 -0.00167 -3.12000 D3 1.08174 0.00004 -0.00110 -0.00060 -0.00170 1.08004 D4 2.28244 0.00001 -0.00101 -0.00104 -0.00205 2.28040 D5 0.03429 0.00001 -0.00107 -0.00053 -0.00160 0.03269 D6 -2.04882 0.00004 -0.00083 -0.00080 -0.00163 -2.05045 D7 -0.00607 0.00001 0.00166 0.00114 0.00280 -0.00327 D8 3.13606 0.00002 0.00318 0.00165 0.00483 3.14089 D9 3.12418 0.00001 0.00139 0.00134 0.00273 3.12691 D10 -0.01688 0.00002 0.00290 0.00185 0.00475 -0.01212 D11 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D12 3.11953 0.00000 -0.00004 0.00025 0.00021 3.11974 D13 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13189 D14 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D15 0.88487 -0.00001 0.00029 0.00027 0.00056 0.88542 D16 -2.25035 -0.00001 0.00033 0.00019 0.00051 -2.24983 D17 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D18 -0.01148 0.00000 0.00028 -0.00018 0.00011 -0.01138 D19 -1.05831 0.00001 -0.00003 0.00021 0.00018 -1.05813 D20 2.08966 0.00000 0.00001 0.00013 0.00014 2.08979 D21 0.92410 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D22 -1.08021 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D23 2.94335 0.00000 -0.00076 -0.00019 -0.00096 2.94240 D24 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93846 D25 -1.19374 0.00000 -0.00064 -0.00024 -0.00088 -1.19462 D26 3.08513 0.00000 -0.00017 -0.00034 -0.00050 3.08463 D27 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D28 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D29 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D30 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D31 -0.92919 0.00002 0.00019 0.00033 0.00052 -0.92867 D32 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D33 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D34 2.23775 0.00001 0.00012 0.00034 0.00046 2.23822 D35 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D36 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D37 0.88297 -0.00002 -0.00116 -0.00093 -0.00208 0.88089 D38 -2.25913 -0.00002 -0.00261 -0.00142 -0.00403 -2.26316 D39 -3.13770 -0.00001 -0.00091 -0.00109 -0.00201 -3.13970 D40 0.00338 -0.00002 -0.00237 -0.00158 -0.00395 -0.00057 D41 -1.13698 -0.00003 -0.00103 -0.00104 -0.00206 -1.13905 D42 2.00409 -0.00004 -0.00248 -0.00153 -0.00401 2.00008 D43 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D44 0.99957 0.00003 -0.00028 0.00002 -0.00026 0.99931 D45 3.12314 0.00001 -0.00042 -0.00005 -0.00047 3.12266 D46 3.13105 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D47 0.00237 0.00001 -0.00080 0.00034 -0.00046 0.00191 D48 -0.00996 0.00000 0.00106 0.00008 0.00114 -0.00882 D49 -3.13863 0.00002 0.00086 0.00090 0.00175 -3.13688 D50 0.06087 0.00000 0.00046 0.00034 0.00081 0.06168 D51 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007650 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-3.431996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801239 0.846224 0.664200 2 6 0 0.426549 0.171992 1.227749 3 6 0 0.122661 -1.249794 1.566713 4 6 0 -0.463026 -1.975295 0.600627 5 6 0 -0.679291 -1.242585 -0.707108 6 6 0 -1.430767 0.055665 -0.423021 7 1 0 0.891341 0.740749 2.052578 8 1 0 0.378268 -1.614754 2.553866 9 1 0 -0.758076 -3.010908 0.675772 10 1 0 -1.121105 -1.858335 -1.515957 11 6 0 -2.524529 0.403201 -1.101729 12 6 0 -1.239729 2.027820 1.105336 13 1 0 -0.758185 2.587902 1.893105 14 1 0 -2.105093 2.531233 0.698418 15 1 0 -2.949835 -0.193993 -1.896169 16 1 0 -3.071207 1.319400 -0.921402 17 16 0 1.604814 0.076206 -0.233038 18 8 0 1.719883 1.421034 -0.778528 19 8 0 0.628770 -0.909063 -1.219719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509848 0.000000 3 C 2.461994 1.492890 0.000000 4 C 2.842429 2.407378 1.342648 0.000000 5 C 2.501696 2.639618 2.411108 1.514532 0.000000 6 C 1.484365 2.487609 2.841901 2.471675 1.526720 7 H 2.191700 1.104472 2.188423 3.364427 3.743844 8 H 3.319411 2.225618 1.083052 2.157060 3.448317 9 H 3.857391 3.440765 2.161248 1.079442 2.246226 10 H 3.488559 3.747717 3.379368 2.219611 1.108415 11 C 2.506891 3.766801 4.106166 3.578416 2.503845 12 C 1.335306 2.497111 3.579348 4.108884 3.780819 13 H 2.132018 2.771807 3.950992 4.751883 4.630331 14 H 2.130836 3.500774 4.473588 4.797369 4.272016 15 H 3.500572 4.614410 4.748316 3.948575 2.769256 16 H 2.809054 4.262592 4.795026 4.469250 3.511545 17 S 2.680868 1.879197 2.682193 3.029789 2.679756 18 O 2.961068 2.694062 3.896742 4.266405 3.585527 19 O 2.945354 2.683221 2.852446 2.375401 1.443964 6 7 8 9 10 6 C 0.000000 7 H 3.462675 0.000000 8 H 3.863258 2.462301 0.000000 9 H 3.326218 4.323320 2.601492 0.000000 10 H 2.225712 4.851765 4.344066 2.502776 0.000000 11 C 1.333320 4.661734 5.085445 4.235092 2.693647 12 C 2.502352 2.663696 4.240813 5.079891 4.689078 13 H 3.497003 2.481601 4.403459 5.729622 5.614485 14 H 2.800139 3.744089 5.176773 5.703533 5.013980 15 H 2.130742 5.587574 5.735646 4.399283 2.501769 16 H 2.129895 4.988104 5.708382 5.162664 3.775499 17 S 3.041590 2.484895 3.482900 3.992425 3.580359 18 O 3.452132 3.027282 4.703275 5.281797 4.401054 19 O 2.409797 3.674065 3.847167 3.151822 2.012694 11 12 13 14 15 11 C 0.000000 12 C 3.026753 0.000000 13 H 4.106327 1.079887 0.000000 14 H 2.818683 1.080677 1.801291 0.000000 15 H 1.081046 4.107304 5.186605 3.856466 0.000000 16 H 1.082033 2.822027 3.857540 2.241815 1.804234 17 S 4.232379 3.700198 4.051279 4.545127 4.856320 18 O 4.376697 3.560398 3.826228 4.247864 5.065935 19 O 3.417493 4.185983 4.882836 4.794674 3.711513 16 17 18 19 16 H 0.000000 17 S 4.887182 0.000000 18 O 4.794297 1.455803 0.000000 19 O 4.329535 1.702045 2.610465 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851631 0.823132 0.542245 2 6 0 0.458069 0.401657 1.164084 3 6 0 0.347956 -0.985633 1.704476 4 6 0 -0.141359 -1.910374 0.862972 5 6 0 -0.460471 -1.403877 -0.528227 6 6 0 -1.376414 -0.188258 -0.409087 7 1 0 0.847635 1.136850 1.890437 8 1 0 0.655341 -1.171251 2.726269 9 1 0 -0.295567 -2.954704 1.088334 10 1 0 -0.820922 -2.179926 -1.232788 11 6 0 -2.510454 -0.086050 -1.102807 12 6 0 -1.440980 1.987383 0.825490 13 1 0 -1.033863 2.711038 1.515952 14 1 0 -2.367884 2.310753 0.373669 15 1 0 -2.856933 -0.839699 -1.796080 16 1 0 -3.173166 0.766854 -1.038290 17 16 0 1.630453 0.256189 -0.297333 18 8 0 1.562520 1.514138 -1.026931 19 8 0 0.788708 -0.977491 -1.113701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576710 1.1198709 0.9688641 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 352.8224893461 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 -0.000035 -0.001297 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323587805616E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000009380 0.000011259 -0.000029307 2 6 0.000019457 -0.000030613 -0.000001134 3 6 0.000005362 0.000001467 0.000018404 4 6 -0.000000277 0.000008119 -0.000031512 5 6 -0.000036283 -0.000025536 0.000062113 6 6 0.000018460 -0.000000442 -0.000014858 7 1 -0.000006595 0.000000067 0.000015318 8 1 -0.000000898 0.000005208 0.000001473 9 1 0.000003371 -0.000006103 -0.000003851 10 1 -0.000004017 -0.000004494 0.000011326 11 6 0.000012618 0.000013731 -0.000017700 12 6 0.000008732 -0.000000522 0.000002735 13 1 0.000002078 0.000003118 0.000000163 14 1 -0.000003636 -0.000000940 0.000002380 15 1 -0.000004654 -0.000006147 0.000005483 16 1 -0.000001201 0.000001297 0.000001808 17 16 -0.000002119 -0.000038739 0.000035818 18 8 0.000002517 0.000081592 -0.000011163 19 8 -0.000003537 -0.000012323 -0.000047495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081592 RMS 0.000020354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079754 RMS 0.000013322 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.94D-07 DEPred=-3.43D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03753 0.04961 0.05281 0.05394 0.06936 Eigenvalues --- 0.08022 0.08233 0.10620 0.11449 0.12228 Eigenvalues --- 0.13617 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20635 0.21730 Eigenvalues --- 0.25011 0.25047 0.28145 0.28692 0.29757 Eigenvalues --- 0.31309 0.32188 0.32782 0.33180 0.33620 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37609 0.51869 0.58401 0.59058 Eigenvalues --- 0.94151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.30831838D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53805 -0.55317 -0.17323 0.23551 -0.04716 Iteration 1 RMS(Cart)= 0.00077760 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R2 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R3 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R4 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R8 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R9 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R10 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R11 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R15 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R16 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R17 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R18 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00025 0.00003 0.00027 3.21667 A1 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A2 2.13990 -0.00001 0.00001 -0.00007 -0.00005 2.13985 A3 2.18216 0.00001 0.00002 0.00006 0.00008 2.18225 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A6 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A7 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A8 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A11 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A12 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A13 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A14 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A15 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A16 1.89759 0.00002 0.00031 0.00011 0.00042 1.89800 A17 2.00232 -0.00001 -0.00021 0.00002 -0.00019 2.00214 A18 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A19 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A20 1.89182 -0.00003 -0.00034 -0.00010 -0.00045 1.89137 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A23 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A24 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A25 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A26 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A27 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A28 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A31 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A32 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A33 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 A34 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 D1 -0.87230 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D2 -3.12000 0.00001 -0.00019 -0.00011 -0.00031 -3.12031 D3 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D4 2.28040 0.00000 -0.00011 -0.00033 -0.00044 2.27996 D5 0.03269 0.00000 0.00011 -0.00038 -0.00027 0.03242 D6 -2.05045 0.00002 0.00009 -0.00036 -0.00026 -2.05072 D7 -0.00327 0.00000 0.00065 0.00021 0.00086 -0.00241 D8 3.14089 0.00000 0.00134 0.00007 0.00141 -3.14089 D9 3.12691 0.00001 0.00034 0.00048 0.00082 3.12773 D10 -0.01212 0.00000 0.00102 0.00034 0.00137 -0.01076 D11 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D12 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D13 -3.13189 0.00000 0.00019 0.00003 0.00022 -3.13166 D14 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D15 0.88542 -0.00001 0.00012 -0.00011 0.00000 0.88543 D16 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D17 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D18 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D19 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D20 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D21 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D22 -1.08057 -0.00002 -0.00027 -0.00009 -0.00035 -1.08093 D23 2.94240 0.00001 -0.00021 -0.00001 -0.00022 2.94217 D24 0.93846 -0.00001 -0.00023 -0.00008 -0.00030 0.93816 D25 -1.19462 0.00001 -0.00021 0.00007 -0.00014 -1.19477 D26 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D27 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D28 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D29 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D30 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D31 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D32 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D33 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D34 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D35 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D36 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D37 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D38 -2.26316 -0.00001 -0.00129 -0.00007 -0.00136 -2.26452 D39 -3.13970 -0.00001 -0.00067 -0.00006 -0.00074 -3.14044 D40 -0.00057 0.00000 -0.00133 0.00007 -0.00126 -0.00183 D41 -1.13905 -0.00003 -0.00069 -0.00020 -0.00089 -1.13994 D42 2.00008 -0.00002 -0.00135 -0.00006 -0.00141 1.99867 D43 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D44 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D45 3.12266 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D46 3.12997 0.00001 -0.00017 0.00024 0.00007 3.13004 D47 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D48 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D49 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D50 0.06168 0.00000 0.00024 0.00011 0.00035 0.06203 D51 -1.88259 0.00002 0.00034 0.00017 0.00051 -1.88207 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.411571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801330 0.846062 0.664363 2 6 0 0.426673 0.171921 1.227653 3 6 0 0.123007 -1.249835 1.566897 4 6 0 -0.462907 -1.975459 0.601042 5 6 0 -0.679690 -1.242949 -0.706649 6 6 0 -1.430743 0.055627 -0.423010 7 1 0 0.891561 0.740763 2.052404 8 1 0 0.378946 -1.614606 2.554029 9 1 0 -0.757741 -3.011134 0.676313 10 1 0 -1.121866 -1.858950 -1.515093 11 6 0 -2.523765 0.403816 -1.102585 12 6 0 -1.239956 2.027470 1.105863 13 1 0 -0.758320 2.587507 1.893614 14 1 0 -2.105539 2.530784 0.699280 15 1 0 -2.949039 -0.193352 -1.897067 16 1 0 -3.069942 1.320429 -0.922809 17 16 0 1.604262 0.076496 -0.233607 18 8 0 1.718408 1.421494 -0.779056 19 8 0 0.628180 -0.909384 -1.219889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.462062 1.492879 0.000000 4 C 2.842450 2.407329 1.342648 0.000000 5 C 2.501687 2.639587 2.411096 1.514471 0.000000 6 C 1.484362 2.487611 2.842200 2.471983 1.526705 7 H 2.191717 1.104499 2.188349 3.364357 3.743837 8 H 3.319454 2.225585 1.083048 2.157103 3.448313 9 H 3.857461 3.440734 2.161257 1.079452 2.246142 10 H 3.488533 3.747675 3.379260 2.219421 1.108404 11 C 2.506885 3.766812 4.106836 3.579166 2.503839 12 C 1.335305 2.497108 3.579239 4.108782 3.780838 13 H 2.132027 2.771781 3.950782 4.751702 4.630329 14 H 2.130838 3.500787 4.473506 4.797303 4.272088 15 H 3.500566 4.614405 4.748966 3.949343 2.769240 16 H 2.809046 4.262613 4.795812 4.470081 3.511542 17 S 2.680570 1.879123 2.682366 3.029909 2.679766 18 O 2.960348 2.693863 3.896768 4.266392 3.585440 19 O 2.945419 2.683335 2.852592 2.375452 1.444024 6 7 8 9 10 6 C 0.000000 7 H 3.462684 0.000000 8 H 3.863601 2.462146 0.000000 9 H 3.326630 4.323258 2.601570 0.000000 10 H 2.225681 4.851745 4.343950 2.502474 0.000000 11 C 1.333325 4.661753 5.086313 4.236178 2.693621 12 C 2.502402 2.663630 4.240607 5.079821 4.689095 13 H 3.497044 2.481489 4.403099 5.729451 5.614484 14 H 2.800230 3.744026 5.176584 5.703503 5.014063 15 H 2.130741 5.587585 5.736524 4.400451 2.501736 16 H 2.129905 4.988127 5.709436 5.163904 3.775479 17 S 3.040981 2.484963 3.483123 3.992553 3.580494 18 O 3.451017 3.027249 4.703352 5.281819 4.401162 19 O 2.409445 3.674269 3.847325 3.151779 2.012830 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 4.106399 1.079892 0.000000 14 H 2.818798 1.080679 1.801291 0.000000 15 H 1.081050 4.107384 5.186684 3.856609 0.000000 16 H 1.082038 2.822103 3.857632 2.241920 1.804253 17 S 4.231179 3.700008 4.051178 4.544935 4.855149 18 O 4.374515 3.559782 3.825825 4.247184 5.063867 19 O 3.416579 4.186187 4.883086 4.794912 3.710495 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791573 1.455872 0.000000 19 O 4.328559 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851958 0.822207 0.542980 2 6 0 0.458298 0.401429 1.164211 3 6 0 0.349391 -0.986059 1.704309 4 6 0 -0.139617 -1.910895 0.862731 5 6 0 -0.459720 -1.404292 -0.528135 6 6 0 -1.376085 -0.189022 -0.408880 7 1 0 0.847545 1.136666 1.890730 8 1 0 0.657327 -1.171670 2.725933 9 1 0 -0.292877 -2.955437 1.087807 10 1 0 -0.820062 -2.180526 -1.232530 11 6 0 -2.509637 -0.086666 -1.103387 12 6 0 -1.442157 1.985798 0.827167 13 1 0 -1.035341 2.709402 1.517867 14 1 0 -2.369532 2.308658 0.375943 15 1 0 -2.855669 -0.840233 -1.796978 16 1 0 -3.172470 0.766164 -1.039052 17 16 0 1.629880 0.257547 -0.297910 18 8 0 1.560084 1.515804 -1.026937 19 8 0 0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201248 0.9691568 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 352.8268341674 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000129 -0.000362 Ang= -0.05 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) = -0.323588812273E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9991 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 -0.000008713 0.000005705 -0.000013588 2 6 -0.000001906 -0.000008606 0.000015843 3 6 0.000003622 0.000006917 0.000001616 4 6 0.000001573 0.000006402 -0.000008067 5 6 -0.000015784 -0.000003794 0.000016839 6 6 -0.000002520 0.000003415 0.000001021 7 1 -0.000002390 -0.000000545 0.000000819 8 1 -0.000000856 -0.000000528 -0.000000486 9 1 0.000000980 -0.000003440 0.000001090 10 1 -0.000000798 -0.000001394 -0.000002748 11 6 -0.000002571 -0.000000406 0.000005105 12 6 0.000003904 -0.000002379 -0.000001041 13 1 -0.000001505 -0.000001307 0.000001404 14 1 -0.000000728 -0.000000681 0.000000263 15 1 0.000000908 0.000000001 -0.000000060 16 1 0.000003277 0.000001196 -0.000002029 17 16 0.000001313 -0.000027983 -0.000014357 18 8 0.000002787 0.000025780 -0.000002056 19 8 0.000019407 0.000001647 0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027983 RMS 0.000007856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024806 RMS 0.000003969 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.01D-07 DEPred=-7.41D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01196 0.01228 0.01322 0.01762 Eigenvalues --- 0.01898 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03856 0.04961 0.05279 0.05323 0.07016 Eigenvalues --- 0.07155 0.08247 0.09999 0.11241 0.11812 Eigenvalues --- 0.13322 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17898 0.20685 0.22399 Eigenvalues --- 0.24955 0.25056 0.28109 0.28696 0.29815 Eigenvalues --- 0.31376 0.31938 0.32793 0.33195 0.33902 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37633 0.51680 0.58424 0.59205 Eigenvalues --- 0.91277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.13386563D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09805 -0.09052 -0.03517 0.03150 -0.00386 Iteration 1 RMS(Cart)= 0.00008285 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R2 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R3 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R4 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R8 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R9 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R10 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R11 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R14 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A2 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A3 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A6 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A7 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A8 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A11 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A12 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A13 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A14 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A15 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A18 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A19 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A20 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A23 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A32 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A33 1.94223 0.00001 0.00003 0.00004 0.00007 1.94230 A34 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 D1 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D2 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D3 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D4 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D5 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D6 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D7 -0.00241 0.00000 -0.00001 0.00003 0.00002 -0.00238 D8 -3.14089 0.00000 0.00002 0.00009 0.00011 -3.14078 D9 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D10 -0.01076 0.00000 -0.00001 0.00019 0.00018 -0.01058 D11 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D12 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D13 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D14 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D15 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D16 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D17 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D18 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D19 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D20 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D21 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D22 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D23 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D24 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D25 -1.19477 0.00000 0.00002 0.00004 0.00005 -1.19471 D26 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D27 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D28 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D29 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D30 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D31 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D32 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D33 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D34 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D35 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D36 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D37 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D38 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D39 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D40 -0.00183 0.00000 -0.00005 -0.00006 -0.00011 -0.00194 D41 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D42 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D43 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D44 0.99934 0.00000 0.00002 0.00000 0.00002 0.99936 D45 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D46 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D47 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D48 -0.00816 0.00000 0.00002 0.00003 0.00006 -0.00810 D49 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88207 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.160639D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4844 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3426 -DE/DX = 0.0 ! ! R8 R(3,8) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R12 R(5,10) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3333 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(11,16) 1.082 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3586 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.6044 -DE/DX = 0.0 ! ! A3 A(6,1,12) 125.0336 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.0138 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.0188 -DE/DX = 0.0 ! ! A7 A(3,2,7) 113.9799 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.8221 -DE/DX = 0.0 ! ! A9 A(7,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1033 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6726 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.2231 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9744 -DE/DX = 0.0 ! ! A14 A(3,4,9) 125.9837 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0238 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,10) 114.714 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.7967 -DE/DX = 0.0 ! ! A19 A(6,5,10) 114.3285 -DE/DX = 0.0 ! ! A20 A(6,5,19) 108.3676 -DE/DX = 0.0 ! ! A21 A(10,5,19) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A23 A(1,6,11) 125.5855 -DE/DX = 0.0 ! ! A24 A(5,6,11) 122.0535 -DE/DX = 0.0 ! ! A25 A(6,11,15) 123.5601 -DE/DX = 0.0 ! ! A26 A(6,11,16) 123.3897 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0464 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.6087 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.4198 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9636 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0713 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -178.7807 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 61.8645 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 130.6322 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 1.8574 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -117.4974 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1378 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -179.9597 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 179.2057 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) -0.6162 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -0.1517 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 178.7576 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) -179.431 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -0.5217 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.7314 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -128.9053 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 178.9784 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) -0.6584 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -60.6176 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) 119.7456 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 52.8889 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -61.9326 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) 168.5741 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 53.7526 -DE/DX = 0.0 ! ! D25 D(7,2,17,18) -68.455 -DE/DX = 0.0 ! ! D26 D(7,2,17,19) 176.7235 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 2.0802 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -179.4918 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -178.3099 -DE/DX = 0.0 ! ! D30 D(8,3,4,9) 0.118 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 177.3835 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 63.5596 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 128.2675 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -1.1618 -DE/DX = 0.0 ! ! D36 D(9,4,5,19) -114.9857 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 50.4235 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -129.7473 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -179.9341 -DE/DX = 0.0 ! ! D40 D(10,5,6,11) -0.1049 -DE/DX = 0.0 ! ! D41 D(19,5,6,1) -65.3135 -DE/DX = 0.0 ! ! D42 D(19,5,6,11) 114.5156 -DE/DX = 0.0 ! ! D43 D(4,5,19,17) -59.7407 -DE/DX = 0.0 ! ! D44 D(6,5,19,17) 57.2579 -DE/DX = 0.0 ! ! D45 D(10,5,19,17) 178.9075 -DE/DX = 0.0 ! ! D46 D(1,6,11,15) 179.3382 -DE/DX = 0.0 ! ! D47 D(1,6,11,16) 0.0969 -DE/DX = 0.0 ! ! D48 D(5,6,11,15) -0.4675 -DE/DX = 0.0 ! ! D49 D(5,6,11,16) -179.7088 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 3.5541 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801330 0.846062 0.664363 2 6 0 0.426673 0.171921 1.227653 3 6 0 0.123007 -1.249835 1.566897 4 6 0 -0.462907 -1.975459 0.601042 5 6 0 -0.679690 -1.242949 -0.706649 6 6 0 -1.430743 0.055627 -0.423010 7 1 0 0.891561 0.740763 2.052404 8 1 0 0.378946 -1.614606 2.554029 9 1 0 -0.757741 -3.011134 0.676313 10 1 0 -1.121866 -1.858950 -1.515093 11 6 0 -2.523765 0.403816 -1.102585 12 6 0 -1.239956 2.027470 1.105863 13 1 0 -0.758320 2.587507 1.893614 14 1 0 -2.105539 2.530784 0.699280 15 1 0 -2.949039 -0.193352 -1.897067 16 1 0 -3.069942 1.320429 -0.922809 17 16 0 1.604262 0.076496 -0.233607 18 8 0 1.718408 1.421494 -0.779056 19 8 0 0.628180 -0.909384 -1.219889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.462062 1.492879 0.000000 4 C 2.842450 2.407329 1.342648 0.000000 5 C 2.501687 2.639587 2.411096 1.514471 0.000000 6 C 1.484362 2.487611 2.842200 2.471983 1.526705 7 H 2.191717 1.104499 2.188349 3.364357 3.743837 8 H 3.319454 2.225585 1.083048 2.157103 3.448313 9 H 3.857461 3.440734 2.161257 1.079452 2.246142 10 H 3.488533 3.747675 3.379260 2.219421 1.108404 11 C 2.506885 3.766812 4.106836 3.579166 2.503839 12 C 1.335305 2.497108 3.579239 4.108782 3.780838 13 H 2.132027 2.771781 3.950782 4.751702 4.630329 14 H 2.130838 3.500787 4.473506 4.797303 4.272088 15 H 3.500566 4.614405 4.748966 3.949343 2.769240 16 H 2.809046 4.262613 4.795812 4.470081 3.511542 17 S 2.680570 1.879123 2.682366 3.029909 2.679766 18 O 2.960348 2.693863 3.896768 4.266392 3.585440 19 O 2.945419 2.683335 2.852592 2.375452 1.444024 6 7 8 9 10 6 C 0.000000 7 H 3.462684 0.000000 8 H 3.863601 2.462146 0.000000 9 H 3.326630 4.323258 2.601570 0.000000 10 H 2.225681 4.851745 4.343950 2.502474 0.000000 11 C 1.333325 4.661753 5.086313 4.236178 2.693621 12 C 2.502402 2.663630 4.240607 5.079821 4.689095 13 H 3.497044 2.481489 4.403099 5.729451 5.614484 14 H 2.800230 3.744026 5.176584 5.703503 5.014063 15 H 2.130741 5.587585 5.736524 4.400451 2.501736 16 H 2.129905 4.988127 5.709436 5.163904 3.775479 17 S 3.040981 2.484963 3.483123 3.992553 3.580494 18 O 3.451017 3.027249 4.703352 5.281819 4.401162 19 O 2.409445 3.674269 3.847325 3.151779 2.012830 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 4.106399 1.079892 0.000000 14 H 2.818798 1.080679 1.801291 0.000000 15 H 1.081050 4.107384 5.186684 3.856609 0.000000 16 H 1.082038 2.822103 3.857632 2.241920 1.804253 17 S 4.231179 3.700008 4.051178 4.544935 4.855149 18 O 4.374515 3.559782 3.825825 4.247184 5.063867 19 O 3.416579 4.186187 4.883086 4.794912 3.710495 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791573 1.455872 0.000000 19 O 4.328559 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851958 0.822207 0.542980 2 6 0 0.458298 0.401429 1.164211 3 6 0 0.349391 -0.986059 1.704309 4 6 0 -0.139617 -1.910895 0.862731 5 6 0 -0.459720 -1.404292 -0.528135 6 6 0 -1.376085 -0.189022 -0.408880 7 1 0 0.847545 1.136666 1.890730 8 1 0 0.657327 -1.171670 2.725933 9 1 0 -0.292877 -2.955437 1.087807 10 1 0 -0.820062 -2.180526 -1.232530 11 6 0 -2.509637 -0.086666 -1.103387 12 6 0 -1.442157 1.985798 0.827167 13 1 0 -1.035341 2.709402 1.517867 14 1 0 -2.369532 2.308658 0.375943 15 1 0 -2.855669 -0.840233 -1.796978 16 1 0 -3.172470 0.766164 -1.039052 17 16 0 1.629880 0.257547 -0.297910 18 8 0 1.560084 1.515804 -1.026937 19 8 0 0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201248 0.9691568 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 2 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 3 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 4 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 10 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 11 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 12 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 13 4 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 14 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 15 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 16 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 22 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 23 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 24 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 25 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 28 10 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 29 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 30 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 31 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 32 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 33 12 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 34 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 35 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 36 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 37 13 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 38 14 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 39 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 40 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 50 18 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 51 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 52 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 53 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 54 19 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 55 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 56 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 57 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 2 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 3 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 4 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 10 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 11 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 12 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 13 4 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 14 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 15 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 16 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 22 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 23 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 24 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 25 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 28 10 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 29 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 30 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 31 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 32 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 33 12 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 34 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 35 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 36 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 37 13 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 38 14 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 39 15 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 40 16 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 43 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 44 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 45 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 46 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 47 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 48 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 49 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 50 18 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 51 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 52 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 53 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 54 19 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 55 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 56 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 57 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.06097 -0.09326 -0.18179 -0.07514 -0.00216 2 1PX -0.00761 0.14857 -0.10161 0.22572 0.07950 3 1PY -0.08569 -0.04026 -0.11653 0.00500 -0.20113 4 1PZ -0.04540 0.18332 -0.13798 -0.02413 -0.15630 5 2 C 1S -0.03919 0.09076 0.18350 0.01980 0.02692 6 1PX -0.03370 -0.18240 0.27125 0.01877 -0.00263 7 1PY -0.25495 0.00568 0.01524 0.21068 0.06962 8 1PZ -0.14104 0.11391 0.12720 -0.22316 -0.02388 9 3 C 1S -0.00890 -0.06802 -0.12838 -0.07026 -0.03094 10 1PX -0.03989 -0.12333 0.06280 -0.08344 0.07888 11 1PY 0.09749 0.11939 0.12454 -0.29118 0.02471 12 1PZ -0.31183 -0.11172 -0.12725 -0.11754 0.32132 13 4 C 1S -0.07378 0.04114 0.12628 0.07901 -0.01368 14 1PX 0.09095 -0.13081 -0.02203 0.11024 -0.12047 15 1PY 0.35217 0.07453 -0.15500 -0.02715 -0.30875 16 1PZ -0.13608 -0.06273 -0.11762 0.30763 0.00088 17 5 C 1S -0.00310 -0.00589 -0.10824 -0.15308 0.04857 18 1PX 0.22445 -0.26023 0.09583 0.08049 -0.06582 19 1PY 0.11271 0.07941 -0.04464 0.33924 0.11808 20 1PZ 0.16910 0.21126 0.14534 -0.11543 -0.00675 21 6 C 1S -0.13272 0.04314 0.17118 0.09111 -0.01357 22 1PX 0.08414 0.01108 -0.16855 0.06495 0.31226 23 1PY 0.06211 -0.27692 0.14520 -0.07132 0.03442 24 1PZ 0.08875 -0.03542 0.01440 -0.17524 0.13904 25 7 H 1S -0.19348 0.05587 0.21480 0.01725 0.03510 26 8 H 1S -0.21406 -0.13884 -0.14722 -0.09859 0.21442 27 9 H 1S -0.28113 -0.02097 0.15131 0.08744 0.21427 28 10 H 1S -0.17245 -0.06712 -0.12256 -0.20647 -0.01257 29 11 C 1S 0.10161 0.00858 -0.07298 0.00774 0.00771 30 1PX -0.23602 0.03158 0.22581 0.14483 -0.29883 31 1PY 0.11016 -0.19834 0.15244 -0.11164 0.15313 32 1PZ -0.09459 -0.04260 0.26155 -0.05634 -0.15508 33 12 C 1S 0.06495 0.07254 0.03310 0.03992 0.00623 34 1PX -0.13415 0.04684 -0.22193 0.09499 -0.20732 35 1PY 0.11240 0.17266 0.18261 0.22697 0.19309 36 1PZ -0.02149 0.17919 -0.04516 0.10991 -0.07707 37 13 H 1S 0.03656 0.19264 0.03221 0.19028 0.01003 38 14 H 1S 0.13864 -0.00566 0.18875 -0.02061 0.19680 39 15 H 1S 0.08697 0.09861 -0.26662 0.04168 0.07030 40 16 H 1S 0.19869 -0.10819 -0.03532 -0.11719 0.21934 41 17 S 1S -0.06549 -0.17018 -0.07836 -0.07115 -0.07181 42 1PX -0.06079 -0.04096 -0.00471 -0.13095 -0.17747 43 1PY -0.02590 -0.18643 -0.01268 0.14763 -0.04950 44 1PZ 0.07913 -0.22534 0.16293 0.16172 -0.04416 45 1D 0 -0.00967 0.00515 0.01139 -0.00554 0.00640 46 1D+1 -0.01148 0.02777 -0.01824 -0.01114 0.02053 47 1D-1 -0.01447 0.03701 0.01696 0.00439 0.02530 48 1D+2 0.00789 -0.00329 -0.00157 0.02167 0.02500 49 1D-2 0.01038 0.02309 0.00095 -0.02087 -0.00405 50 18 O 1S 0.12303 0.19594 0.16261 -0.01507 0.06300 51 1PX -0.02404 -0.02365 0.00356 -0.09598 -0.15474 52 1PY 0.09240 0.09264 0.18376 0.07731 0.07128 53 1PZ -0.03141 -0.21593 -0.01483 0.11412 -0.10011 54 19 O 1S -0.12982 0.08736 0.09208 -0.00809 -0.06342 55 1PX -0.13226 0.34019 0.07839 -0.30330 -0.07947 56 1PY -0.04437 0.26534 -0.11460 0.03092 0.23858 57 1PZ 0.21760 -0.04095 0.02591 -0.03148 0.03683 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 2 1PX -0.10568 -0.04852 0.20808 0.00488 0.03601 3 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 4 1PZ -0.02826 0.08048 0.03989 0.02066 -0.09757 5 2 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 6 1PX 0.22645 -0.01719 -0.19452 0.07709 0.14551 7 1PY 0.06299 0.24149 -0.11043 0.20350 0.28993 8 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 9 3 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 10 1PX 0.18816 -0.01740 0.07184 -0.13356 -0.01515 11 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 12 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 13 4 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 14 1PX 0.09321 -0.05656 0.03713 0.04241 0.00164 15 1PY -0.02435 0.07531 -0.07036 0.24099 0.26604 16 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 17 5 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 18 1PX 0.08192 0.20706 0.06729 -0.14063 -0.18578 19 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 20 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 21 6 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 22 1PX -0.02812 0.01860 -0.16886 -0.01599 0.10186 23 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 24 1PZ -0.13035 0.05081 -0.06450 -0.11382 0.17328 25 7 H 1S 0.04314 0.21883 -0.21607 0.18342 0.08722 26 8 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 27 9 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 28 10 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 29 11 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 30 1PX 0.09947 -0.05140 0.11051 -0.03269 -0.17726 31 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 32 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 33 12 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 34 1PX 0.18167 0.15318 0.25700 -0.02017 0.06793 35 1PY -0.25507 0.01996 0.23321 -0.10163 0.09963 36 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 37 13 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 38 14 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 39 15 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 40 16 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 41 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 42 1PX -0.18431 0.16761 -0.12209 -0.17173 0.10797 43 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 44 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 45 1D 0 -0.00430 -0.02419 -0.00561 0.03331 -0.02717 46 1D+1 0.01516 0.01902 0.00256 0.03358 -0.02048 47 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 48 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 49 1D-2 0.01668 0.03395 -0.01210 -0.02654 -0.00013 50 18 O 1S 0.24757 -0.13698 0.05154 -0.01609 0.08757 51 1PX -0.16583 0.18596 -0.14132 -0.22658 0.10288 52 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 53 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19822 54 19 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 55 1PX 0.00417 -0.14756 0.03859 -0.07665 0.32952 56 1PY 0.15190 0.01475 -0.03732 0.28411 -0.18344 57 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.00584 -0.05119 -0.02876 0.01384 0.00546 2 1PX -0.10313 -0.20372 0.12468 -0.31147 -0.05470 3 1PY 0.02893 0.13580 0.05166 -0.27868 -0.04646 4 1PZ -0.00432 0.03301 0.34290 0.23475 -0.13892 5 2 C 1S 0.01614 -0.06281 0.02075 -0.03492 -0.06832 6 1PX 0.11681 0.16997 -0.27511 0.06101 -0.10414 7 1PY -0.15382 -0.28471 -0.00262 0.06850 -0.01027 8 1PZ 0.05499 0.02669 -0.13742 0.10958 0.30611 9 3 C 1S -0.01497 0.02035 -0.00918 -0.03475 0.02398 10 1PX 0.04301 0.02444 -0.17344 -0.08242 -0.25930 11 1PY 0.05938 0.22449 0.03653 -0.10149 0.09408 12 1PZ -0.18060 -0.01863 0.14896 -0.04793 -0.03798 13 4 C 1S -0.00814 0.03367 -0.02934 -0.04688 -0.00078 14 1PX 0.07469 -0.16769 -0.18186 0.04721 -0.12692 15 1PY -0.16134 -0.07529 -0.04970 -0.01753 0.05063 16 1PZ 0.19316 -0.08541 0.07526 0.21160 0.12524 17 5 C 1S 0.01598 -0.00702 0.02130 -0.02442 0.00046 18 1PX -0.09849 -0.12533 -0.02494 0.03361 0.02226 19 1PY 0.15012 0.12274 0.11699 -0.04573 -0.14034 20 1PZ -0.22424 0.13449 0.00496 -0.19737 -0.13613 21 6 C 1S 0.03447 0.01349 -0.07732 0.01904 -0.01213 22 1PX 0.17925 0.02735 -0.18703 -0.17532 0.11025 23 1PY -0.01499 -0.12952 -0.27267 -0.06223 0.28785 24 1PZ -0.01274 0.08025 -0.08461 0.39762 -0.13512 25 7 H 1S -0.00547 -0.11821 -0.14425 0.09617 0.09645 26 8 H 1S -0.14942 -0.02798 0.06603 -0.07084 -0.10071 27 9 H 1S 0.14484 0.08499 0.05511 0.01552 -0.00263 28 10 H 1S 0.06539 -0.11498 -0.06103 0.11501 0.16485 29 11 C 1S -0.01727 -0.00142 0.01593 -0.01337 -0.00930 30 1PX -0.10836 -0.12970 0.02293 -0.20156 0.13640 31 1PY 0.18823 0.09053 0.09145 -0.21111 0.05940 32 1PZ -0.04797 0.06938 0.22786 0.19852 -0.23388 33 12 C 1S 0.01145 0.03278 0.00533 -0.01160 -0.01896 34 1PX 0.16702 0.23323 -0.24951 -0.15280 0.04673 35 1PY -0.04582 -0.13396 -0.15435 -0.10344 0.08022 36 1PZ 0.12723 0.14152 -0.08639 0.33833 0.00442 37 13 H 1S 0.09279 0.08303 -0.20503 0.07122 0.05739 38 14 H 1S -0.14736 -0.20864 0.17363 -0.04519 -0.03213 39 15 H 1S -0.05765 -0.05638 -0.17181 0.06773 0.05885 40 16 H 1S 0.14691 0.10960 0.07999 -0.03877 -0.05444 41 17 S 1S 0.16103 -0.06852 0.06265 0.07467 -0.03755 42 1PX 0.28650 -0.15450 0.05599 -0.08483 -0.01017 43 1PY -0.16793 0.18134 -0.00175 -0.06511 -0.01155 44 1PZ 0.07228 0.14452 0.12040 0.03487 -0.06475 45 1D 0 0.02584 -0.01805 -0.06718 -0.00584 -0.12598 46 1D+1 -0.03784 0.02474 -0.00184 0.03056 0.06958 47 1D-1 0.02385 0.01445 0.05238 0.00827 0.06961 48 1D+2 0.04292 -0.02078 -0.01756 0.00501 -0.09643 49 1D-2 0.08414 -0.04026 0.05429 -0.02449 0.04808 50 18 O 1S 0.11059 -0.04395 0.03369 0.02734 -0.01172 51 1PX 0.50942 -0.26487 0.19769 -0.22667 -0.03368 52 1PY 0.18981 0.09724 0.25274 0.03796 0.20438 53 1PZ -0.20150 0.35887 0.24583 -0.03825 0.48576 54 19 O 1S -0.04103 0.12000 0.00128 -0.06701 -0.04891 55 1PX -0.08122 -0.07271 -0.06858 -0.10257 0.07231 56 1PY 0.12461 0.13119 0.08978 0.00189 0.18110 57 1PZ -0.00828 -0.31282 0.17699 0.19527 0.30963 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.03594 0.03204 0.00657 0.03024 0.06112 2 1PX -0.00532 0.04866 -0.15671 0.13992 -0.01245 3 1PY -0.09484 -0.05849 -0.17645 0.03615 -0.10069 4 1PZ -0.03311 0.12840 0.31364 -0.07122 0.15021 5 2 C 1S 0.00193 0.00431 -0.02990 -0.10676 0.01080 6 1PX 0.01509 -0.12822 -0.04929 -0.27273 0.02825 7 1PY 0.07404 0.02075 0.05694 0.02305 -0.01047 8 1PZ -0.07646 0.06722 -0.01339 0.27827 -0.04276 9 3 C 1S 0.00340 0.00329 -0.02825 0.00854 -0.00753 10 1PX 0.08138 0.51001 0.02827 0.04659 0.29205 11 1PY -0.06430 -0.10213 -0.06121 0.04330 -0.09376 12 1PZ 0.04266 -0.20170 0.05178 -0.04029 -0.09927 13 4 C 1S 0.05622 -0.01975 0.04228 0.02385 -0.02118 14 1PX 0.03643 0.56567 0.02138 0.14580 -0.23626 15 1PY 0.10897 -0.14982 0.04176 -0.03051 0.04399 16 1PZ -0.22070 -0.12496 -0.12742 -0.07506 0.10515 17 5 C 1S -0.00622 0.02407 0.01472 0.01606 -0.05590 18 1PX 0.11180 -0.08329 0.04300 0.10363 -0.20101 19 1PY -0.21582 0.03844 0.01187 0.06565 -0.07196 20 1PZ 0.08349 -0.03777 0.07855 -0.01547 0.08413 21 6 C 1S -0.08120 0.03719 0.00091 0.00930 -0.03519 22 1PX -0.20288 0.05909 0.17320 -0.03744 -0.16282 23 1PY 0.19447 -0.11191 0.15411 -0.04294 -0.06469 24 1PZ 0.10861 -0.01387 -0.28306 0.05791 0.19329 25 7 H 1S 0.00805 0.01209 -0.00816 0.02748 -0.02875 26 8 H 1S 0.07611 -0.02737 0.05029 -0.03024 -0.00001 27 9 H 1S -0.10611 0.02296 -0.04005 0.01195 -0.01229 28 10 H 1S 0.05485 0.03837 -0.06181 -0.06347 0.05087 29 11 C 1S 0.02207 -0.00874 0.00686 0.00822 -0.00194 30 1PX 0.03837 -0.03412 0.25816 -0.06720 0.18185 31 1PY -0.15301 0.04460 0.21498 -0.07415 0.16114 32 1PZ 0.06708 0.01899 -0.35703 0.11967 -0.26340 33 12 C 1S -0.02021 -0.00662 -0.00343 -0.01734 -0.01243 34 1PX -0.03100 -0.09697 -0.27816 0.10240 0.10935 35 1PY 0.06048 -0.03834 -0.21368 0.13896 0.11689 36 1PZ 0.04091 0.04687 0.37305 -0.20820 -0.17040 37 13 H 1S 0.03631 -0.03322 -0.01230 -0.01255 -0.00140 38 14 H 1S 0.00418 0.04718 0.01578 0.03084 0.01707 39 15 H 1S 0.06417 -0.03481 -0.00050 -0.00031 0.00429 40 16 H 1S -0.11512 0.05135 -0.00286 -0.00247 -0.00660 41 17 S 1S -0.01057 -0.17355 0.16200 0.35185 -0.10829 42 1PX -0.03099 -0.03524 0.09402 0.40800 0.37961 43 1PY 0.05590 0.05071 -0.04475 -0.17273 0.05478 44 1PZ -0.01345 -0.12735 0.08073 -0.01675 0.29678 45 1D 0 0.01338 -0.07321 0.02514 -0.03859 -0.00122 46 1D+1 -0.00066 0.02467 0.01852 0.10879 0.08260 47 1D-1 0.06020 0.00959 0.02078 0.05798 -0.06508 48 1D+2 0.05116 -0.09465 0.05524 0.08111 -0.02507 49 1D-2 0.07361 0.03582 -0.06568 -0.13023 0.00385 50 18 O 1S -0.00138 -0.03634 0.02092 0.02103 0.04712 51 1PX 0.30083 0.03289 -0.16679 -0.38527 -0.17497 52 1PY 0.16913 -0.02263 0.10394 0.26087 -0.21949 53 1PZ 0.03489 0.34596 -0.08989 0.00311 -0.04082 54 19 O 1S -0.00415 0.00308 -0.00180 -0.05035 0.14403 55 1PX -0.32347 0.16286 -0.00742 -0.14348 -0.11807 56 1PY 0.57467 0.10188 -0.04551 -0.02405 0.21140 57 1PZ -0.29843 0.06973 -0.23662 -0.21676 0.23326 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S 0.03669 -0.00608 0.01963 -0.02239 0.00395 2 1PX 0.21862 0.04984 0.06705 0.04090 -0.27099 3 1PY 0.12217 0.06272 0.04364 0.06087 -0.24688 4 1PZ -0.22001 -0.12304 -0.05748 -0.12062 0.42312 5 2 C 1S 0.07968 -0.04857 -0.17353 0.08370 0.08322 6 1PX 0.15584 -0.08161 -0.25900 0.13892 0.11845 7 1PY 0.00480 -0.00171 0.02964 0.01203 -0.03632 8 1PZ -0.17854 0.07086 0.30788 -0.18404 -0.12817 9 3 C 1S 0.02826 0.01402 0.03587 0.06091 -0.03036 10 1PX 0.23253 -0.33565 0.40180 -0.07854 0.03256 11 1PY -0.01005 0.08681 -0.05033 0.11514 -0.06108 12 1PZ -0.09577 0.10613 -0.15221 -0.00195 -0.00436 13 4 C 1S 0.01878 0.01181 0.01308 -0.03426 0.02635 14 1PX -0.31040 0.35885 -0.30670 0.11759 -0.07869 15 1PY 0.07515 -0.07118 0.07450 -0.03536 0.02488 16 1PZ 0.06585 -0.13477 0.09464 0.03293 -0.03325 17 5 C 1S 0.01494 -0.04686 -0.05235 0.00589 0.03476 18 1PX 0.01721 -0.12570 -0.13304 0.00254 0.09282 19 1PY 0.02846 -0.05496 -0.04440 -0.03197 0.06130 20 1PZ -0.02748 0.04903 0.05045 0.03657 -0.06768 21 6 C 1S -0.03710 0.01929 -0.00745 0.01801 -0.01295 22 1PX 0.10489 0.12784 0.06643 -0.09927 0.21258 23 1PY 0.16759 0.07331 0.08985 -0.13138 0.20339 24 1PZ -0.19774 -0.17026 -0.11039 0.16660 -0.32095 25 7 H 1S 0.00331 -0.04308 -0.01389 -0.01803 -0.01176 26 8 H 1S 0.01439 -0.01030 -0.04215 -0.01042 0.03201 27 9 H 1S 0.00588 -0.01199 -0.00878 0.02052 -0.00468 28 10 H 1S 0.01582 0.05528 -0.00140 0.01792 0.02270 29 11 C 1S 0.01167 -0.00965 -0.00281 -0.00516 0.00898 30 1PX -0.16589 -0.12951 -0.07639 0.09768 -0.15536 31 1PY -0.16306 -0.10344 -0.06442 0.09195 -0.14773 32 1PZ 0.27463 0.17030 0.10612 -0.15413 0.24917 33 12 C 1S 0.00312 0.00027 -0.02098 0.01366 0.00186 34 1PX -0.21974 -0.08316 -0.06164 -0.05287 0.21989 35 1PY -0.18602 -0.06859 -0.01534 -0.06749 0.17887 36 1PZ 0.32107 0.12278 0.07521 0.08657 -0.31813 37 13 H 1S -0.00505 0.00208 -0.00512 0.00375 0.00323 38 14 H 1S 0.00692 -0.00568 0.00921 -0.00994 0.00402 39 15 H 1S 0.00120 -0.00491 0.00094 -0.00129 -0.00132 40 16 H 1S -0.01239 0.00838 -0.00325 0.00744 -0.00491 41 17 S 1S -0.11999 -0.05624 0.17070 0.02719 -0.03875 42 1PX 0.37494 0.18300 -0.28992 0.22671 0.13367 43 1PY -0.14528 0.27405 0.37595 0.50136 0.20657 44 1PZ -0.14767 0.47244 0.11938 -0.40691 -0.11402 45 1D 0 -0.03313 0.02558 0.00653 0.02091 0.03753 46 1D+1 0.00040 0.11687 0.06178 -0.04022 -0.02321 47 1D-1 -0.02377 0.00655 0.10291 0.27883 0.12168 48 1D+2 -0.02121 -0.00254 0.09275 0.22017 0.05559 49 1D-2 -0.05041 0.05663 0.07531 0.02962 0.03274 50 18 O 1S 0.03325 0.01175 -0.09348 -0.15874 -0.04905 51 1PX -0.14173 -0.08110 0.09809 -0.11451 -0.07351 52 1PY -0.07264 -0.17362 0.15518 0.27600 0.06053 53 1PZ 0.13115 -0.18178 -0.23145 -0.12875 -0.03699 54 19 O 1S 0.00013 0.13151 0.05959 0.04601 -0.00678 55 1PX -0.00225 0.07533 -0.02923 0.03246 0.14367 56 1PY 0.07827 0.21989 -0.10830 0.01317 0.05460 57 1PZ 0.06154 0.15418 0.08352 0.17435 0.04147 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S -0.15732 -0.01036 -0.08577 -0.17955 -0.12838 2 1PX -0.31863 0.17972 -0.02237 -0.33904 0.21055 3 1PY 0.11852 0.09460 0.11968 0.01973 0.19390 4 1PZ -0.09923 0.08329 0.03590 -0.15845 0.36933 5 2 C 1S 0.01272 -0.09242 0.16619 0.08282 -0.17154 6 1PX -0.27294 0.06874 -0.08691 -0.29833 0.19539 7 1PY 0.35654 0.04692 -0.17891 0.22016 0.31048 8 1PZ -0.24586 0.08216 0.03647 -0.20872 -0.01000 9 3 C 1S 0.12856 0.00389 -0.11283 0.07701 0.15384 10 1PX 0.03741 0.07497 -0.00155 0.11528 0.00819 11 1PY 0.26922 0.08274 -0.15659 0.16930 0.34384 12 1PZ -0.14217 0.00396 0.13668 -0.02965 -0.02400 13 4 C 1S 0.08453 -0.01662 -0.18043 -0.16229 -0.01526 14 1PX -0.01877 -0.08716 0.14977 0.00950 0.09690 15 1PY 0.09828 0.06173 -0.10915 -0.05046 0.04198 16 1PZ -0.20758 0.10489 0.33899 0.35699 0.10157 17 5 C 1S 0.04437 0.23291 0.40810 0.06765 -0.10982 18 1PX -0.21402 0.52597 -0.17946 0.31020 -0.10584 19 1PY 0.35603 0.25547 0.18673 -0.31440 -0.13049 20 1PZ -0.21275 -0.15345 0.40127 0.27937 0.16718 21 6 C 1S -0.10671 0.01365 -0.16740 0.11745 0.24682 22 1PX -0.22268 -0.03980 -0.14880 0.15749 0.22672 23 1PY 0.22706 0.04157 0.40628 -0.22504 0.24379 24 1PZ 0.04318 0.22540 0.06122 -0.10565 0.18510 25 7 H 1S 0.01263 -0.08999 -0.00459 0.04251 -0.19331 26 8 H 1S 0.10844 -0.02648 -0.09707 -0.05647 -0.06403 27 9 H 1S 0.12805 0.08020 -0.00558 0.01758 0.06730 28 10 H 1S 0.01176 0.11766 0.01487 0.00960 0.08994 29 11 C 1S -0.05153 0.04351 0.03096 -0.01015 -0.00687 30 1PX -0.07533 0.10323 -0.01091 -0.01418 0.01964 31 1PY 0.04880 0.04968 0.04214 -0.04372 0.01478 32 1PZ -0.04944 -0.02035 0.05820 0.00184 0.07657 33 12 C 1S -0.04350 -0.00438 -0.01600 0.02910 -0.00592 34 1PX -0.05241 -0.00959 -0.02880 -0.01250 0.05705 35 1PY 0.07619 0.00050 0.03847 -0.02152 0.06987 36 1PZ -0.01629 0.04695 0.01231 -0.05215 0.02383 37 13 H 1S 0.03744 -0.05137 -0.01288 0.05759 -0.14451 38 14 H 1S -0.09092 0.04302 -0.02508 -0.10326 0.09457 39 15 H 1S 0.04494 0.04401 0.08804 -0.04243 0.11410 40 16 H 1S -0.08582 -0.02886 -0.13682 0.07012 -0.01526 41 17 S 1S -0.00562 -0.05722 0.00911 -0.01846 0.01771 42 1PX 0.00963 0.00624 0.00584 0.03201 -0.03657 43 1PY -0.01596 0.12830 0.00343 -0.03440 -0.07937 44 1PZ 0.03373 0.19582 -0.03085 0.06340 -0.04852 45 1D 0 -0.04738 0.04750 0.01911 -0.02861 0.00359 46 1D+1 -0.01036 0.12049 -0.04409 0.02959 -0.03305 47 1D-1 0.01356 0.12341 -0.02701 -0.00344 -0.04875 48 1D+2 -0.02182 -0.11379 0.04007 -0.00247 0.01184 49 1D-2 -0.02816 0.09010 -0.02322 -0.02448 -0.07230 50 18 O 1S 0.00761 0.00622 -0.00474 0.01856 0.00579 51 1PX 0.00442 -0.00561 -0.00373 0.00190 0.02461 52 1PY -0.02312 -0.06980 0.01809 -0.04215 0.01366 53 1PZ -0.01318 -0.06803 0.01597 0.00443 0.02532 54 19 O 1S -0.00271 -0.11393 0.02646 -0.01237 0.03428 55 1PX 0.05521 0.41945 -0.00040 0.01624 -0.15708 56 1PY -0.03958 0.16191 -0.03853 0.08529 -0.04835 57 1PZ 0.02122 -0.17415 -0.04092 -0.07027 0.03695 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.41283 -0.02616 -0.04387 0.00998 0.20208 2 1PX 0.03191 -0.02711 0.08765 -0.02018 -0.19363 3 1PY -0.31285 -0.05798 -0.08756 0.06012 0.21211 4 1PZ -0.08512 -0.06914 0.02487 0.00492 -0.02142 5 2 C 1S -0.26956 0.11249 -0.34003 -0.00470 0.13816 6 1PX 0.26759 -0.03136 -0.05498 -0.01733 0.01561 7 1PY 0.21647 -0.05320 -0.16860 -0.05708 0.10506 8 1PZ 0.03813 0.07377 -0.21582 -0.00251 0.12231 9 3 C 1S 0.11868 -0.40278 0.05563 -0.38238 0.08613 10 1PX 0.02907 0.13616 -0.09289 -0.02034 -0.05646 11 1PY 0.32822 0.18462 0.00221 0.17314 -0.11178 12 1PZ 0.02982 0.23832 -0.22754 -0.17568 -0.10107 13 4 C 1S -0.03778 0.31212 -0.24015 0.09551 -0.03577 14 1PX 0.11051 0.12833 -0.01336 0.10042 -0.06235 15 1PY 0.06578 0.33123 -0.02517 0.15912 -0.16645 16 1PZ 0.18138 0.16328 -0.07587 0.17992 -0.09515 17 5 C 1S 0.18905 -0.29180 -0.11818 0.14619 -0.07559 18 1PX -0.08495 0.05374 0.03179 -0.11242 0.01398 19 1PY 0.04430 0.21974 0.14642 -0.19480 0.10028 20 1PZ 0.12137 0.13891 0.20027 -0.12670 0.03933 21 6 C 1S -0.33719 -0.02966 -0.16513 -0.13242 -0.28925 22 1PX -0.16793 -0.00959 0.12680 0.17924 0.27652 23 1PY -0.12129 -0.06555 0.00573 0.01069 -0.08471 24 1PZ -0.23701 -0.04431 0.07059 0.11686 0.14836 25 7 H 1S -0.06106 -0.09974 0.52424 0.03484 -0.22874 26 8 H 1S -0.10503 0.09972 0.17510 0.45378 0.02305 27 9 H 1S 0.10953 0.03687 0.18619 0.04845 -0.11304 28 10 H 1S -0.08654 0.47498 0.29956 -0.31761 0.13514 29 11 C 1S 0.06978 -0.01045 0.09764 0.09205 0.16280 30 1PX 0.01996 0.00673 0.17943 0.20125 0.36754 31 1PY -0.05370 -0.02123 -0.01183 -0.01206 -0.10841 32 1PZ 0.00258 -0.00780 0.11777 0.12970 0.17327 33 12 C 1S -0.07985 0.03263 0.02678 -0.01776 -0.13261 34 1PX -0.01918 -0.00051 0.07248 -0.01563 -0.20588 35 1PY 0.04171 -0.05744 -0.09911 0.04650 0.25420 36 1PZ -0.02226 -0.02930 -0.01517 0.02317 0.01600 37 13 H 1S 0.09202 0.04459 0.00444 -0.02653 0.02502 38 14 H 1S 0.03572 -0.03184 0.06918 -0.00640 -0.15665 39 15 H 1S -0.12337 -0.03247 0.03653 0.07054 0.00406 40 16 H 1S 0.00533 0.03764 0.02826 0.04624 0.17590 41 17 S 1S 0.00443 0.00450 0.00036 0.02000 -0.00552 42 1PX -0.04132 -0.00287 -0.02209 0.02459 0.00009 43 1PY -0.02745 -0.00318 0.01332 0.00082 -0.00051 44 1PZ 0.00286 -0.02138 0.00914 -0.00365 -0.00810 45 1D 0 0.02091 0.02859 -0.07600 -0.07259 0.18683 46 1D+1 0.02226 -0.05842 0.04426 -0.08822 -0.06455 47 1D-1 0.00406 -0.07648 -0.08187 0.07008 -0.06671 48 1D+2 -0.03467 0.09194 0.09975 -0.19786 0.10213 49 1D-2 -0.03782 -0.05925 -0.02288 0.31728 -0.14760 50 18 O 1S 0.00343 -0.00171 -0.00406 -0.00808 0.00319 51 1PX 0.02292 0.00613 0.01983 -0.07466 0.01914 52 1PY -0.00002 0.01691 0.00817 0.00420 0.01409 53 1PZ 0.00027 0.02445 -0.00643 -0.04444 0.04843 54 19 O 1S 0.00356 0.00699 0.00645 0.00234 0.00501 55 1PX -0.00458 -0.03198 -0.01078 -0.03806 0.01861 56 1PY -0.02253 -0.02336 -0.02460 -0.01911 0.01338 57 1PZ -0.02201 0.02156 -0.01693 -0.02821 0.03600 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S 0.25961 -0.04844 0.21392 -0.07009 -0.01158 2 1PX -0.06744 0.05787 -0.09512 0.01784 -0.05493 3 1PY 0.24279 -0.09986 0.26678 -0.01610 0.05969 4 1PZ 0.07642 -0.02556 0.10735 -0.01986 -0.00238 5 2 C 1S -0.08601 0.10646 -0.10758 -0.02282 0.17115 6 1PX 0.00473 0.08760 -0.00325 -0.09769 0.03743 7 1PY -0.04781 0.09781 -0.20456 -0.03566 -0.01194 8 1PZ 0.01946 0.15762 -0.16239 0.02007 0.05451 9 3 C 1S -0.02856 -0.16846 -0.12183 -0.01296 0.01041 10 1PX -0.06929 -0.13874 0.05864 0.05204 -0.01900 11 1PY -0.02156 -0.03191 0.10522 -0.03729 -0.17093 12 1PZ -0.16713 -0.40662 0.13363 0.12583 0.05890 13 4 C 1S -0.12949 -0.16103 0.17493 -0.13657 -0.27380 14 1PX -0.01090 -0.01456 0.04272 0.04235 0.02993 15 1PY -0.02649 -0.07032 0.07193 0.33401 0.29042 16 1PZ 0.00408 0.03089 0.10046 -0.05582 -0.11726 17 5 C 1S -0.05875 0.06438 0.06132 0.08655 -0.01814 18 1PX 0.09663 0.04562 0.00207 -0.02192 -0.03621 19 1PY 0.02948 -0.02226 -0.08445 -0.13123 -0.01184 20 1PZ 0.14979 0.06691 -0.12129 -0.15960 0.04096 21 6 C 1S 0.22207 0.08488 0.08104 -0.00175 -0.00154 22 1PX -0.19208 -0.11738 -0.01593 0.04568 0.01048 23 1PY -0.02094 0.01459 -0.00330 0.00675 0.06590 24 1PZ -0.15212 -0.07780 -0.00265 0.04148 0.03275 25 7 H 1S 0.07775 -0.25178 0.28160 0.05443 -0.14502 26 8 H 1S 0.16803 0.48509 -0.02380 -0.11172 -0.07240 27 9 H 1S 0.06922 0.04973 -0.08002 0.40553 0.46934 28 10 H 1S 0.16379 -0.00387 -0.14530 -0.21582 0.01037 29 11 C 1S -0.11133 -0.03602 -0.02665 -0.00194 0.00286 30 1PX -0.25778 -0.14587 -0.04210 0.04764 0.07036 31 1PY -0.06197 0.01504 -0.03447 0.00075 -0.30682 32 1PZ -0.20517 -0.08618 -0.05188 0.03050 -0.13395 33 12 C 1S -0.15229 0.05674 -0.13146 0.02433 -0.01106 34 1PX -0.10231 0.05461 -0.08862 0.03033 0.04866 35 1PY 0.31196 -0.09233 0.32595 -0.05568 0.06181 36 1PZ 0.12374 -0.01546 0.12485 -0.00412 0.06839 37 13 H 1S -0.13045 0.01194 -0.16470 0.00477 -0.08683 38 14 H 1S 0.00662 0.02713 -0.00490 0.01770 0.04799 39 15 H 1S -0.16579 -0.05499 -0.04369 0.04012 -0.26992 40 16 H 1S 0.00636 -0.06438 0.03124 0.02331 0.28102 41 17 S 1S 0.02124 -0.02358 -0.03662 -0.02046 0.00607 42 1PX 0.03086 -0.04208 -0.03920 0.01588 -0.00463 43 1PY -0.00337 0.01148 0.02193 0.01498 -0.00549 44 1PZ -0.00762 -0.00082 0.00605 0.02291 -0.01906 45 1D 0 0.25706 0.09187 -0.13750 0.58080 -0.38304 46 1D+1 -0.28822 0.26216 0.37251 -0.13307 0.11124 47 1D-1 -0.07721 -0.03835 -0.02049 -0.23727 0.14522 48 1D+2 -0.09240 0.20457 0.24710 0.28799 -0.12266 49 1D-2 0.31082 -0.38896 -0.35159 -0.07028 -0.02328 50 18 O 1S -0.00700 0.00727 0.00749 0.00935 -0.00356 51 1PX -0.09517 0.10752 0.11287 -0.00270 0.01436 52 1PY 0.03894 -0.00573 -0.02777 0.03409 -0.02742 53 1PZ 0.02458 0.04455 0.01319 0.12923 -0.07141 54 19 O 1S -0.00326 0.00303 -0.00026 0.01262 -0.00109 55 1PX -0.02199 0.04364 0.05758 0.08090 -0.05096 56 1PY 0.00794 0.02822 0.02237 0.07291 -0.03196 57 1PZ -0.02472 0.02771 0.02978 0.07232 -0.03314 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S 0.15734 0.09447 0.00553 0.00626 -0.03272 2 1PX -0.00808 -0.13284 0.11160 -0.02730 -0.01526 3 1PY 0.08047 -0.00201 0.10536 -0.01676 -0.04679 4 1PZ 0.04371 -0.09580 0.13922 -0.01280 -0.03185 5 2 C 1S 0.03952 0.07008 -0.06555 0.07637 0.05982 6 1PX 0.08175 -0.01269 0.04276 0.06469 0.00949 7 1PY -0.03782 0.01442 -0.04776 0.09729 -0.00100 8 1PZ 0.04228 0.02433 -0.02540 0.01952 -0.09695 9 3 C 1S -0.00258 0.00078 -0.01589 0.03748 0.01604 10 1PX -0.02306 -0.00774 -0.00853 -0.01429 -0.00064 11 1PY -0.09002 -0.04281 0.02635 -0.00622 -0.00863 12 1PZ 0.01488 -0.00793 -0.01488 -0.00690 0.03250 13 4 C 1S -0.17216 -0.04794 0.00816 -0.00703 -0.00079 14 1PX 0.01316 -0.00480 0.00794 -0.01031 0.00965 15 1PY 0.19132 0.01841 -0.01201 -0.03180 -0.00167 16 1PZ -0.07575 -0.01259 0.02713 -0.01220 -0.01427 17 5 C 1S -0.09310 -0.01586 0.03789 0.01960 -0.07523 18 1PX 0.04086 0.03148 -0.00593 0.02054 -0.07346 19 1PY -0.07071 0.01593 -0.00033 0.02659 0.03620 20 1PZ 0.03649 0.04188 0.00764 -0.00619 0.07705 21 6 C 1S 0.04333 -0.02002 0.13365 -0.01707 -0.03106 22 1PX 0.04476 -0.10849 -0.11170 -0.01263 -0.00398 23 1PY -0.15150 -0.09999 0.11245 -0.00822 0.00749 24 1PZ -0.07287 -0.13656 -0.01148 -0.00848 -0.01483 25 7 H 1S -0.04947 -0.06092 0.05148 -0.11763 0.01430 26 8 H 1S -0.01799 0.00234 0.02537 -0.01516 -0.03242 27 9 H 1S 0.29733 0.04905 -0.01795 -0.01871 0.00095 28 10 H 1S 0.03940 0.02750 -0.02793 -0.00066 0.06934 29 11 C 1S 0.03006 -0.42348 -0.33731 -0.01478 -0.03894 30 1PX -0.11645 0.12982 0.07395 0.00921 0.03594 31 1PY 0.39960 0.16212 -0.16428 0.00630 -0.01536 32 1PZ 0.16693 0.19307 -0.04311 0.00903 0.02038 33 12 C 1S 0.00099 -0.18422 -0.23623 -0.00233 0.13991 34 1PX -0.29487 0.25640 -0.27313 0.02587 0.00874 35 1PY 0.11081 0.05006 -0.18875 0.00786 0.04846 36 1PZ -0.13732 0.20866 -0.29176 0.01754 0.03129 37 13 H 1S 0.13605 -0.11591 0.54724 -0.01857 -0.14069 38 14 H 1S -0.31396 0.38571 -0.14382 0.02469 -0.09205 39 15 H 1S 0.30902 0.53180 0.12103 0.02072 0.03270 40 16 H 1S -0.38149 0.20879 0.38817 0.00817 0.05956 41 17 S 1S 0.00435 0.00028 -0.00023 -0.00519 0.01852 42 1PX -0.00692 0.00199 -0.00719 -0.00425 -0.00576 43 1PY -0.00486 0.00054 -0.00228 -0.03606 -0.06203 44 1PZ -0.01782 -0.00046 -0.00940 -0.03308 -0.10414 45 1D 0 -0.18305 -0.03944 0.03562 -0.24172 0.47478 46 1D+1 0.09408 -0.02498 0.09585 0.30059 0.66808 47 1D-1 0.06490 0.04299 -0.00257 -0.42834 0.16266 48 1D+2 -0.06187 -0.03947 -0.00553 0.52266 -0.30822 49 1D-2 0.00748 -0.05236 0.03294 0.57781 0.22717 50 18 O 1S -0.00298 0.00005 -0.00126 0.00511 -0.00484 51 1PX 0.00818 0.00496 0.00568 -0.05632 0.01972 52 1PY -0.00908 -0.00576 0.00475 0.01628 0.03802 53 1PZ -0.03414 -0.01030 0.00342 0.05705 0.03460 54 19 O 1S -0.00288 -0.00184 -0.00283 -0.01497 -0.01350 55 1PX -0.04289 -0.00413 -0.00091 0.05263 -0.12011 56 1PY -0.01519 0.00495 -0.01146 -0.04940 -0.13477 57 1PZ -0.01753 -0.00512 -0.00630 -0.05035 -0.00899 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S -0.02691 0.00654 2 1PX 0.12059 0.00980 3 1PY -0.17716 0.00119 4 1PZ -0.01583 0.00064 5 2 C 1S -0.07369 -0.03948 6 1PX 0.02610 -0.02423 7 1PY 0.01267 -0.00177 8 1PZ 0.03222 0.04143 9 3 C 1S 0.00937 -0.00224 10 1PX -0.00267 0.00189 11 1PY 0.02587 0.00382 12 1PZ -0.02666 -0.01066 13 4 C 1S 0.00183 -0.00402 14 1PX -0.00248 0.00171 15 1PY -0.02700 -0.00297 16 1PZ 0.01704 0.00071 17 5 C 1S 0.05209 -0.02746 18 1PX 0.00780 -0.03131 19 1PY 0.02087 0.00338 20 1PZ -0.00421 0.02847 21 6 C 1S 0.01064 -0.00210 22 1PX -0.12367 -0.00008 23 1PY 0.03510 0.00226 24 1PZ -0.06154 -0.00324 25 7 H 1S 0.03153 0.00675 26 8 H 1S 0.01487 0.00618 27 9 H 1S -0.02271 0.00010 28 10 H 1S -0.02542 0.01386 29 11 C 1S -0.27161 -0.00066 30 1PX 0.08485 -0.00028 31 1PY -0.06367 0.00002 32 1PZ 0.02227 0.00079 33 12 C 1S 0.50614 -0.00074 34 1PX -0.12819 -0.00314 35 1PY 0.15226 0.00044 36 1PZ -0.01069 -0.00127 37 13 H 1S -0.36974 0.00160 38 14 H 1S -0.48813 -0.00164 39 15 H 1S 0.16717 0.00017 40 16 H 1S 0.29070 0.00036 41 17 S 1S -0.00298 -0.06903 42 1PX -0.00292 -0.04033 43 1PY 0.01648 -0.22335 44 1PZ 0.02918 0.10471 45 1D 0 -0.08906 0.07370 46 1D+1 -0.16758 -0.08502 47 1D-1 -0.04601 0.71639 48 1D+2 0.06922 0.47441 49 1D-2 -0.04520 0.16689 50 18 O 1S 0.00078 0.13330 51 1PX -0.00635 0.00681 52 1PY -0.00608 -0.30373 53 1PZ -0.00688 0.16192 54 19 O 1S 0.00293 -0.01706 55 1PX 0.03537 -0.05648 56 1PY 0.03008 -0.08043 57 1PZ -0.00099 -0.02621 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08586 2 1PX -0.00739 0.92592 3 1PY -0.00488 0.00833 0.95255 4 1PZ -0.00911 -0.02574 -0.00379 0.94797 5 2 C 1S 0.23762 0.37884 -0.11128 0.17446 1.13437 6 1PX -0.41780 -0.47875 0.19962 -0.32756 0.06424 7 1PY 0.12985 0.20471 0.03338 0.07800 0.03827 8 1PZ -0.18728 -0.29988 0.05189 0.00435 -0.01726 9 3 C 1S -0.00144 -0.00041 -0.00247 0.00412 0.23649 10 1PX -0.00856 -0.00687 0.03095 -0.02132 0.04854 11 1PY 0.00096 -0.00744 -0.01129 0.01337 0.41053 12 1PZ 0.00771 0.01643 0.00238 -0.00036 -0.17193 13 4 C 1S -0.01416 -0.00388 0.01032 -0.00229 -0.00258 14 1PX 0.04761 0.06436 -0.02671 0.03700 -0.01458 15 1PY -0.02037 -0.02079 0.01057 -0.01104 -0.00966 16 1PZ -0.01163 -0.03133 -0.00058 -0.00975 0.00294 17 5 C 1S -0.00991 0.01030 0.01058 0.00852 -0.03820 18 1PX 0.02218 0.00593 -0.02642 -0.01751 -0.02457 19 1PY -0.01771 0.02709 0.01546 0.02443 -0.01273 20 1PZ -0.01004 0.00621 0.00190 0.00673 -0.00723 21 6 C 1S 0.27932 -0.17068 -0.31958 -0.30145 -0.01489 22 1PX 0.16003 0.04113 -0.13441 -0.20972 -0.00568 23 1PY 0.32445 -0.17076 -0.22670 -0.38902 -0.01755 24 1PZ 0.30263 -0.23316 -0.36643 -0.13430 -0.01281 25 7 H 1S 0.00204 0.00205 0.00590 0.01064 0.53717 26 8 H 1S 0.02521 0.03735 -0.00739 0.00779 -0.01811 27 9 H 1S 0.00664 0.00371 -0.00630 0.00345 0.04376 28 10 H 1S 0.03595 -0.02151 -0.03491 -0.03590 0.01299 29 11 C 1S -0.01074 0.00627 0.00718 0.00751 0.01759 30 1PX -0.01533 0.00002 0.01898 0.00844 0.02146 31 1PY -0.02092 -0.00115 0.01630 0.00703 0.00260 32 1PZ -0.01399 0.00430 0.01530 0.01442 0.01308 33 12 C 1S 0.33657 -0.22185 0.42957 0.10600 -0.01576 34 1PX 0.23675 0.20752 0.46123 -0.23736 -0.03413 35 1PY -0.46204 0.45954 -0.26161 -0.39863 0.00247 36 1PZ -0.11374 -0.23620 -0.40099 0.55771 -0.00601 37 13 H 1S -0.00770 0.02321 -0.00228 0.00922 -0.01969 38 14 H 1S -0.01016 -0.01443 -0.00903 -0.01955 0.05277 39 15 H 1S 0.05440 -0.03092 -0.05054 -0.05003 -0.00842 40 16 H 1S -0.01685 0.01096 0.01565 0.01682 0.00498 41 17 S 1S 0.01137 0.00782 -0.01250 0.01803 0.06620 42 1PX -0.01273 -0.02770 0.00020 0.03988 -0.26113 43 1PY -0.00018 0.00950 0.01002 -0.01240 0.05931 44 1PZ -0.01769 -0.02781 0.01026 0.00120 0.26282 45 1D 0 -0.01342 -0.01968 0.00773 -0.00845 0.06093 46 1D+1 -0.00294 -0.01515 -0.00135 0.00567 -0.08327 47 1D-1 0.00761 0.01189 -0.00389 0.00226 -0.01310 48 1D+2 0.01243 0.02199 -0.00664 0.00180 0.02206 49 1D-2 -0.00568 -0.01198 0.00145 -0.00456 0.02220 50 18 O 1S -0.00443 -0.00525 0.00120 -0.00049 0.00809 51 1PX 0.01641 0.01442 -0.00983 -0.00006 0.09586 52 1PY 0.01950 0.01810 -0.01207 0.01158 -0.02863 53 1PZ -0.00207 -0.00339 -0.00133 -0.00082 -0.09199 54 19 O 1S -0.00983 -0.00928 0.00638 0.00234 0.01393 55 1PX 0.01245 0.02200 0.00064 -0.01099 0.01369 56 1PY -0.01483 -0.01881 0.00701 -0.00999 -0.02383 57 1PZ -0.02380 -0.01963 0.01384 0.00196 -0.02149 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.01680 1.06049 8 1PZ -0.02610 0.05201 1.13005 9 3 C 1S -0.03825 -0.43480 0.17208 1.10956 10 1PX 0.18107 -0.07854 -0.03882 0.02595 0.99174 11 1PY -0.07714 -0.59011 0.29128 -0.01528 -0.00322 12 1PZ -0.02250 0.25333 0.00312 0.07203 0.02382 13 4 C 1S 0.00259 0.01091 0.00671 0.31990 -0.18839 14 1PX -0.04842 0.03257 0.02851 0.18722 0.74420 15 1PY 0.01038 0.02189 -0.02243 0.34617 -0.33998 16 1PZ 0.02164 0.01310 0.00015 0.32021 -0.41168 17 5 C 1S -0.01040 0.01905 0.02172 0.00155 0.01792 18 1PX -0.07105 0.01127 0.03962 0.00325 0.01594 19 1PY -0.00577 -0.02390 0.02513 -0.00269 0.01593 20 1PZ 0.02726 0.02836 -0.04281 -0.00649 0.00475 21 6 C 1S 0.02663 -0.00128 0.01866 -0.01524 0.04212 22 1PX 0.01128 -0.01111 0.00269 -0.00748 0.04169 23 1PY 0.02783 0.00239 0.03107 0.00454 -0.05758 24 1PZ 0.02915 -0.00617 0.01404 -0.00964 -0.00617 25 7 H 1S 0.28842 0.54077 0.53669 -0.00379 -0.00382 26 8 H 1S 0.00111 0.02730 -0.01694 0.58186 0.22751 27 9 H 1S -0.00880 -0.07460 0.02997 -0.01641 0.00951 28 10 H 1S 0.00002 -0.00511 0.00084 0.03602 -0.02281 29 11 C 1S -0.03193 0.00851 -0.01430 0.00347 -0.00581 30 1PX -0.03652 0.01074 -0.01365 0.00721 -0.03094 31 1PY 0.00174 -0.00048 -0.00001 0.00150 -0.01320 32 1PZ -0.02559 0.00939 -0.01157 0.00116 0.02452 33 12 C 1S 0.01246 -0.01700 -0.00674 0.01429 0.01023 34 1PX 0.01566 -0.01375 0.03372 0.03192 0.00331 35 1PY -0.03721 0.00168 0.00748 0.00481 -0.02288 36 1PZ 0.02169 0.00450 -0.02943 -0.03547 0.01522 37 13 H 1S 0.02394 -0.00883 0.01032 0.00224 -0.00004 38 14 H 1S -0.07238 0.02998 -0.02768 -0.00349 -0.00616 39 15 H 1S 0.01351 -0.00259 0.00874 -0.00126 -0.00434 40 16 H 1S -0.00504 0.00049 -0.00485 -0.00121 0.01192 41 17 S 1S 0.10733 -0.01148 -0.14577 -0.00781 -0.03394 42 1PX -0.28319 0.03824 0.44860 -0.00681 -0.02672 43 1PY 0.09081 0.07780 -0.10601 -0.02456 -0.02322 44 1PZ 0.36913 -0.04001 -0.35053 0.00844 0.01312 45 1D 0 0.10869 -0.00660 -0.07615 -0.00105 0.01367 46 1D+1 -0.09437 0.01862 0.13978 0.00001 -0.01453 47 1D-1 -0.01933 0.04940 0.02001 -0.01751 -0.01077 48 1D+2 0.01043 0.00500 -0.05666 -0.00967 -0.01267 49 1D-2 0.03617 -0.02208 -0.03610 0.00535 0.00572 50 18 O 1S 0.01210 -0.01693 -0.00247 0.00987 0.01047 51 1PX 0.10909 -0.01780 -0.15973 -0.00093 0.02425 52 1PY -0.03976 0.01691 0.00698 -0.01764 -0.01575 53 1PZ -0.12045 -0.00541 0.12912 0.02406 0.01200 54 19 O 1S 0.03407 0.00736 -0.01844 -0.00546 -0.01822 55 1PX 0.01273 0.01008 -0.00829 0.00497 0.07079 56 1PY -0.02827 0.01493 0.06256 0.00100 0.03237 57 1PZ -0.02006 0.00528 0.04561 -0.02476 -0.07899 11 12 13 14 15 11 1PY 0.94888 12 1PZ -0.00449 1.04550 13 4 C 1S -0.34964 -0.31519 1.12912 14 1PX -0.34272 -0.40985 -0.01872 1.03394 15 1PY -0.18490 -0.24481 -0.06714 0.00362 1.07395 16 1PZ -0.29110 -0.08288 -0.01085 -0.01148 -0.01818 17 5 C 1S -0.00453 0.00184 0.23390 -0.08734 0.15155 18 1PX 0.00123 -0.01247 0.10696 0.12908 0.03961 19 1PY -0.00101 -0.02565 -0.15128 0.05662 -0.00010 20 1PZ 0.02133 0.02002 0.42365 -0.19598 0.22227 21 6 C 1S -0.01463 -0.00537 -0.01073 -0.00017 -0.00928 22 1PX -0.00607 -0.00965 -0.00985 0.00579 -0.01214 23 1PY 0.01065 0.01544 0.01213 0.01789 0.00635 24 1PZ -0.01345 0.00514 0.00424 -0.02749 0.02317 25 7 H 1S 0.00283 0.00489 0.03753 0.02536 0.03148 26 8 H 1S -0.13356 0.74384 -0.01598 -0.01192 -0.01500 27 9 H 1S 0.00245 0.01247 0.58245 -0.11018 -0.76095 28 10 H 1S -0.02902 -0.02834 -0.01965 0.00910 -0.01161 29 11 C 1S 0.00357 0.00017 0.01544 0.00214 0.00804 30 1PX 0.01018 0.00691 0.03699 -0.01089 0.01941 31 1PY 0.00390 0.00420 0.01325 -0.01941 0.01076 32 1PZ -0.00619 -0.01011 -0.02208 0.02772 -0.01538 33 12 C 1S 0.01857 -0.01299 0.00207 -0.01002 0.00280 34 1PX 0.04800 -0.01933 0.00439 -0.02213 0.00621 35 1PY 0.01429 0.00526 -0.00189 0.00493 -0.00270 36 1PZ -0.05988 0.01624 -0.00533 0.01383 -0.00474 37 13 H 1S 0.00303 -0.00237 -0.00086 -0.00532 0.00097 38 14 H 1S -0.00402 0.00533 -0.00112 0.01528 -0.00460 39 15 H 1S -0.00060 0.00193 0.00380 -0.00149 0.00344 40 16 H 1S -0.00268 -0.00299 -0.00674 -0.00129 -0.00454 41 17 S 1S -0.00066 0.01808 0.00045 -0.01199 0.00372 42 1PX 0.01769 0.00825 0.01457 0.08340 -0.01262 43 1PY -0.02536 0.03910 0.00785 -0.07308 0.01269 44 1PZ 0.00581 -0.00472 -0.00565 -0.08163 0.00883 45 1D 0 -0.00183 -0.00257 0.00566 -0.02721 0.00658 46 1D+1 0.00363 0.00835 0.00533 0.02234 -0.00240 47 1D-1 -0.02716 0.01852 0.00422 -0.00528 0.00621 48 1D+2 -0.00735 0.01353 0.00888 -0.02246 0.00645 49 1D-2 0.00623 -0.00689 -0.00646 -0.01048 -0.00081 50 18 O 1S 0.01018 -0.01196 -0.00217 0.00834 -0.00248 51 1PX -0.01653 -0.00771 -0.00442 -0.04122 0.00759 52 1PY -0.02160 0.01708 0.00398 -0.00538 0.00440 53 1PZ 0.02943 -0.02281 0.00006 0.05611 -0.00960 54 19 O 1S 0.00304 0.01283 0.00868 -0.03897 0.00580 55 1PX -0.02518 -0.03168 -0.01607 0.00708 0.00591 56 1PY 0.00208 -0.01095 0.03122 -0.01096 0.00902 57 1PZ 0.00357 0.04029 -0.06326 0.03375 -0.03054 16 17 18 19 20 16 1PZ 1.01317 17 5 C 1S -0.41272 1.10019 18 1PX -0.18845 -0.09158 0.81678 19 1PY 0.24467 -0.06474 -0.02171 0.97643 20 1PZ -0.56573 -0.01400 0.08202 0.07713 0.95004 21 6 C 1S 0.02199 0.24064 -0.26974 0.38218 0.03268 22 1PX 0.02617 0.26260 -0.16341 0.37861 0.00497 23 1PY -0.03260 -0.34735 0.38365 -0.40473 -0.05984 24 1PZ -0.00110 -0.04102 0.01533 -0.07589 0.10856 25 7 H 1S 0.02643 0.01372 0.00247 0.00161 0.00418 26 8 H 1S -0.01282 0.04393 0.01326 -0.02705 0.07542 27 9 H 1S 0.16539 -0.02252 -0.01324 0.00186 -0.01858 28 10 H 1S 0.02687 0.55243 -0.26439 -0.56355 -0.50950 29 11 C 1S -0.02544 -0.01917 0.00937 -0.00345 0.00856 30 1PX -0.05632 -0.01497 0.02498 -0.02294 -0.00646 31 1PY -0.01612 0.03500 0.00467 0.02056 -0.00010 32 1PZ 0.02691 -0.00845 -0.02008 -0.01743 0.00054 33 12 C 1S 0.00243 0.01741 -0.02266 0.02750 0.00434 34 1PX 0.00690 0.01000 -0.00800 0.01512 0.00113 35 1PY -0.00186 -0.02095 0.03498 -0.03114 -0.00518 36 1PZ -0.00456 -0.01034 0.00083 -0.01191 0.00103 37 13 H 1S 0.00250 -0.00750 0.00851 -0.01231 -0.00229 38 14 H 1S -0.00463 0.00485 -0.00095 0.00723 0.00049 39 15 H 1S -0.00533 -0.02087 0.01543 -0.02245 -0.00192 40 16 H 1S 0.01275 0.05585 -0.04936 0.06357 0.00037 41 17 S 1S -0.00239 0.04105 0.07612 0.02241 -0.04562 42 1PX -0.03382 -0.00562 0.05048 0.03882 -0.01300 43 1PY 0.00028 -0.03730 -0.00771 0.00366 0.01968 44 1PZ 0.03638 -0.01320 0.04222 0.03479 0.00334 45 1D 0 -0.00349 -0.01049 -0.01559 -0.00464 0.00609 46 1D+1 -0.01022 0.00698 0.01097 0.00872 -0.00547 47 1D-1 -0.00711 -0.00614 -0.03282 -0.01842 0.01013 48 1D+2 -0.01295 0.00748 0.03383 0.01885 -0.01118 49 1D-2 0.01046 0.00234 -0.01111 -0.00575 0.00340 50 18 O 1S 0.00432 0.00094 -0.00192 0.00104 0.00244 51 1PX 0.01505 -0.00189 -0.03653 -0.01848 0.01055 52 1PY -0.01426 -0.00001 -0.02369 -0.01246 -0.00434 53 1PZ -0.01319 -0.01170 -0.05185 -0.02177 0.01644 54 19 O 1S -0.00552 0.07381 0.24945 0.09529 -0.10660 55 1PX 0.01477 -0.32778 -0.55012 -0.28007 0.30245 56 1PY -0.03927 -0.08624 -0.19591 0.07716 0.06375 57 1PZ 0.07994 0.17585 0.36443 0.12148 -0.01430 21 22 23 24 25 21 6 C 1S 1.10902 22 1PX 0.02339 0.97873 23 1PY -0.01161 0.00458 0.97778 24 1PZ 0.00961 -0.00789 -0.00833 0.98159 25 7 H 1S 0.03865 0.01967 0.03720 0.03230 0.82108 26 8 H 1S 0.00303 0.00070 -0.00183 0.00430 -0.01278 27 9 H 1S 0.02750 0.02895 -0.03024 -0.00818 -0.00972 28 10 H 1S -0.01624 -0.02105 0.02164 -0.00322 0.00806 29 11 C 1S 0.33601 -0.42335 0.04176 -0.25458 -0.00522 30 1PX 0.44965 -0.18819 0.23185 -0.62752 -0.00488 31 1PY -0.04001 0.22887 0.29772 -0.24496 -0.00044 32 1PZ 0.27462 -0.62812 -0.23886 0.39341 -0.00580 33 12 C 1S -0.01144 -0.00226 -0.01331 -0.00976 -0.01016 34 1PX 0.00698 0.00413 0.00157 -0.00147 0.00133 35 1PY 0.02213 0.01788 0.02120 0.02090 0.01412 36 1PZ 0.01897 0.00990 0.00632 0.01789 0.00080 37 13 H 1S 0.05397 0.02329 0.05605 0.04917 0.01718 38 14 H 1S -0.01609 -0.00651 -0.01908 -0.01536 0.00721 39 15 H 1S -0.00921 0.01596 -0.01457 -0.00289 0.00852 40 16 H 1S -0.00581 0.00644 0.01558 0.01043 -0.00231 41 17 S 1S -0.00842 -0.00363 0.01235 -0.00261 -0.00069 42 1PX 0.02588 0.01863 -0.03118 0.00368 0.03154 43 1PY -0.00677 -0.01820 0.00495 0.01077 0.02445 44 1PZ 0.00262 -0.01352 -0.02414 0.01648 0.01815 45 1D 0 -0.00215 -0.00503 -0.00016 0.00387 0.01338 46 1D+1 0.00087 0.00211 0.00822 0.00119 0.01557 47 1D-1 -0.00549 -0.00302 0.01187 -0.00185 0.02341 48 1D+2 -0.00868 -0.00714 0.01165 0.00075 -0.01251 49 1D-2 -0.00889 -0.00825 0.00892 0.00071 -0.00616 50 18 O 1S 0.00331 0.00318 -0.00617 0.00054 -0.00027 51 1PX -0.01190 -0.01240 0.01341 0.00009 -0.01670 52 1PY -0.01180 -0.00787 0.02310 -0.00370 -0.01322 53 1PZ 0.00688 0.01015 -0.00449 -0.00264 -0.01417 54 19 O 1S 0.01043 -0.00283 -0.02815 0.01215 0.01126 55 1PX 0.04710 0.02907 -0.05653 0.00398 0.01004 56 1PY -0.05067 -0.02411 0.06310 -0.00666 0.03388 57 1PZ 0.00135 -0.00468 -0.00996 0.00419 0.03233 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S -0.00795 0.83581 28 10 H 1S -0.01429 -0.00729 0.85108 29 11 C 1S 0.00388 -0.00294 -0.00866 1.12114 30 1PX 0.00720 -0.00905 -0.00729 -0.05941 1.03337 31 1PY 0.00211 -0.00203 -0.00647 0.00404 -0.02610 32 1PZ -0.00278 0.00509 -0.00341 -0.03468 -0.00162 33 12 C 1S -0.00294 0.00373 -0.00670 -0.01604 0.00646 34 1PX -0.01198 0.00583 -0.00294 0.01399 -0.06995 35 1PY -0.00276 -0.00042 0.00811 0.00117 -0.04840 36 1PZ 0.01221 -0.00640 0.00494 0.00796 0.08418 37 13 H 1S -0.00204 -0.00003 0.00924 0.00639 -0.00327 38 14 H 1S 0.00587 0.00060 -0.00337 0.00023 0.00083 39 15 H 1S 0.00020 -0.00255 0.01900 0.55701 -0.23380 40 16 H 1S -0.00037 0.00679 0.00194 0.55401 -0.47804 41 17 S 1S 0.01434 0.00474 0.01533 0.00482 0.00162 42 1PX -0.02801 0.00020 -0.07029 -0.00286 -0.01165 43 1PY 0.01579 -0.00772 -0.05165 0.00214 0.00034 44 1PZ 0.02215 0.01005 -0.05249 0.00190 -0.00286 45 1D 0 0.00560 -0.00153 -0.00840 -0.00070 -0.00075 46 1D+1 -0.00497 -0.00023 -0.00001 -0.00044 -0.00252 47 1D-1 0.00601 -0.00731 0.01732 -0.00013 0.00361 48 1D+2 0.00855 -0.00140 -0.01797 0.00328 -0.00030 49 1D-2 0.00004 0.00183 0.02073 -0.00004 0.00094 50 18 O 1S -0.00314 0.00255 0.00209 -0.00077 -0.00084 51 1PX 0.01208 -0.00213 0.02892 0.00032 0.00934 52 1PY 0.00574 -0.00601 0.02286 0.00110 0.00693 53 1PZ -0.01722 0.00030 0.02359 -0.00376 0.00183 54 19 O 1S 0.00620 0.01037 -0.01084 0.00489 -0.00635 55 1PX -0.00415 -0.02733 0.01468 -0.01922 0.02856 56 1PY 0.00087 -0.00597 -0.00432 0.00080 -0.01005 57 1PZ -0.00244 0.03004 -0.00398 0.01148 -0.01099 31 32 33 34 35 31 1PY 1.12303 32 1PZ 0.05310 1.03425 33 12 C 1S -0.01295 -0.00583 1.12038 34 1PX -0.04124 0.09154 -0.03168 1.10700 35 1PY -0.05210 0.07934 0.05604 0.02073 1.04192 36 1PZ 0.08745 -0.13295 0.01804 0.05280 0.01403 37 13 H 1S 0.00366 0.00132 0.55683 0.32754 0.52079 38 14 H 1S 0.00707 0.00785 0.55475 -0.69478 0.21467 39 15 H 1S -0.58169 -0.51021 0.00571 -0.00527 0.00200 40 16 H 1S 0.64879 0.06852 0.00114 -0.00581 -0.00734 41 17 S 1S -0.00584 0.01130 0.00322 -0.00049 -0.00475 42 1PX -0.00285 0.00204 -0.01257 0.04424 0.05174 43 1PY -0.00510 0.00407 0.00124 -0.01275 -0.01335 44 1PZ -0.00494 0.00549 0.01593 -0.02511 -0.05221 45 1D 0 -0.00016 -0.00062 0.00479 -0.00728 -0.01568 46 1D+1 -0.00232 0.00224 -0.00365 0.00894 0.00991 47 1D-1 0.00231 -0.00350 -0.00457 -0.00022 0.00788 48 1D+2 -0.00517 0.00786 -0.00181 -0.00057 0.00591 49 1D-2 -0.00020 0.00021 0.00260 -0.00441 -0.00787 50 18 O 1S 0.00099 -0.00123 0.00123 -0.00099 -0.00423 51 1PX 0.00659 -0.00975 0.00321 -0.01033 -0.00859 52 1PY 0.00299 -0.00416 -0.00503 0.00784 0.01782 53 1PZ 0.00774 -0.01155 -0.00521 0.00975 0.01577 54 19 O 1S -0.01181 0.01921 0.00336 -0.00055 -0.00821 55 1PX 0.04967 -0.08576 0.00010 -0.00061 0.00090 56 1PY -0.00996 0.01821 -0.00295 -0.00369 -0.00162 57 1PZ -0.02399 0.03865 0.00330 0.00553 -0.00477 36 37 38 39 40 36 1PZ 1.09081 37 13 H 1S 0.52326 0.83919 38 14 H 1S -0.35152 0.00719 0.83723 39 15 H 1S -0.00140 0.00691 -0.00187 0.84308 40 16 H 1S -0.00624 -0.00226 0.03325 0.00362 0.83930 41 17 S 1S 0.00272 0.00012 0.00183 0.00049 -0.00253 42 1PX -0.07104 -0.00468 0.00349 -0.00065 0.00535 43 1PY 0.01788 0.00010 -0.00024 0.00136 -0.00363 44 1PZ 0.05340 0.00161 -0.00852 -0.00032 -0.00037 45 1D 0 0.01666 0.00127 -0.00426 0.00037 -0.00066 46 1D+1 -0.01260 0.00020 -0.00067 0.00141 -0.00097 47 1D-1 -0.00600 -0.00097 0.00320 0.00056 -0.00128 48 1D+2 -0.00354 -0.00053 0.00313 0.00089 -0.00266 49 1D-2 0.00995 0.00135 -0.00282 0.00068 -0.00185 50 18 O 1S 0.00336 0.00036 -0.00096 -0.00037 0.00117 51 1PX 0.01504 0.00053 -0.00016 0.00022 -0.00252 52 1PY -0.01726 0.00005 0.00483 0.00095 -0.00302 53 1PZ -0.01749 0.00053 0.00145 -0.00066 0.00288 54 19 O 1S 0.00393 -0.00078 -0.00167 -0.00015 0.00081 55 1PX -0.00099 -0.00085 0.00321 -0.00598 0.01421 56 1PY 0.00551 0.00157 -0.00366 0.00453 -0.00893 57 1PZ -0.00480 -0.00118 -0.00333 0.00147 -0.00331 41 42 43 44 45 41 17 S 1S 1.85370 42 1PX 0.28158 1.03371 43 1PY -0.14138 -0.12086 0.76810 44 1PZ 0.10233 -0.00621 0.00758 0.80303 45 1D 0 0.00509 -0.02899 -0.01666 0.01681 0.06488 46 1D+1 0.04025 0.03668 -0.04953 -0.07979 -0.03000 47 1D-1 0.02967 0.01881 -0.12654 0.07386 -0.02661 48 1D+2 0.07206 0.05993 -0.10674 0.07593 0.04727 49 1D-2 -0.07059 -0.04441 -0.01102 -0.03304 -0.01340 50 18 O 1S 0.07824 -0.02258 0.30736 -0.18187 -0.01115 51 1PX -0.09578 0.42985 0.09434 0.00637 0.01734 52 1PY -0.20394 0.20797 -0.43347 0.58279 -0.09359 53 1PZ 0.10859 -0.05020 0.55690 0.17675 -0.25912 54 19 O 1S 0.00611 -0.13880 -0.15331 -0.13767 -0.00788 55 1PX 0.06749 -0.02368 -0.27328 -0.14197 -0.03643 56 1PY 0.15446 -0.40263 -0.18183 -0.36174 -0.02578 57 1PZ 0.03077 -0.31237 -0.32204 -0.06175 -0.13142 46 47 48 49 50 46 1D+1 0.05177 47 1D-1 0.02403 0.06994 48 1D+2 -0.00171 0.01427 0.08304 49 1D-2 -0.02969 0.00946 -0.03482 0.09435 50 18 O 1S -0.00056 -0.05278 -0.05340 0.00355 1.88300 51 1PX -0.18199 -0.02014 -0.05847 0.32997 -0.00451 52 1PY 0.05544 0.26123 0.09397 0.00552 0.23643 53 1PZ 0.06764 0.06778 -0.25040 0.04667 -0.13566 54 19 O 1S 0.00180 0.03890 -0.04079 0.03545 0.01446 55 1PX -0.00986 0.04718 -0.13540 0.02900 0.03206 56 1PY 0.08902 0.15117 0.02851 0.15867 -0.02765 57 1PZ -0.00153 0.00295 -0.15002 0.16010 0.05289 51 52 53 54 55 51 1PX 1.73934 52 1PY -0.06486 1.41170 53 1PZ -0.00819 0.15229 1.61867 54 19 O 1S 0.06468 0.03686 0.08436 1.88038 55 1PX -0.00096 -0.01458 0.07195 0.11773 1.42523 56 1PY 0.16024 0.18939 0.06939 -0.07160 -0.21878 57 1PZ 0.12494 -0.00910 0.10336 -0.18003 0.14539 56 57 56 1PY 1.61762 57 1PZ -0.12681 1.64917 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08586 2 1PX 0.00000 0.92592 3 1PY 0.00000 0.00000 0.95255 4 1PZ 0.00000 0.00000 0.00000 0.94797 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13437 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.00000 1.06049 8 1PZ 0.00000 0.00000 1.13005 9 3 C 1S 0.00000 0.00000 0.00000 1.10956 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99174 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94888 12 1PZ 0.00000 1.04550 13 4 C 1S 0.00000 0.00000 1.12912 14 1PX 0.00000 0.00000 0.00000 1.03394 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07395 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01317 17 5 C 1S 0.00000 1.10019 18 1PX 0.00000 0.00000 0.81678 19 1PY 0.00000 0.00000 0.00000 0.97643 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95004 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10902 22 1PX 0.00000 0.97873 23 1PY 0.00000 0.00000 0.97778 24 1PZ 0.00000 0.00000 0.00000 0.98159 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82108 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S 0.00000 0.83581 28 10 H 1S 0.00000 0.00000 0.85108 29 11 C 1S 0.00000 0.00000 0.00000 1.12114 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03337 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12303 32 1PZ 0.00000 1.03425 33 12 C 1S 0.00000 0.00000 1.12038 34 1PX 0.00000 0.00000 0.00000 1.10700 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04192 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.09081 37 13 H 1S 0.00000 0.83919 38 14 H 1S 0.00000 0.00000 0.83723 39 15 H 1S 0.00000 0.00000 0.00000 0.84308 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83930 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 1.85370 42 1PX 0.00000 1.03371 43 1PY 0.00000 0.00000 0.76810 44 1PZ 0.00000 0.00000 0.00000 0.80303 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06488 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 0.05177 47 1D-1 0.00000 0.06994 48 1D+2 0.00000 0.00000 0.08304 49 1D-2 0.00000 0.00000 0.00000 0.09435 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88300 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 1.73934 52 1PY 0.00000 1.41170 53 1PZ 0.00000 0.00000 1.61867 54 19 O 1S 0.00000 0.00000 0.00000 1.88038 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42523 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 1.61762 57 1PZ 0.00000 1.64917 Gross orbital populations: 1 1 1 C 1S 1.08586 2 1PX 0.92592 3 1PY 0.95255 4 1PZ 0.94797 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.10956 10 1PX 0.99174 11 1PY 0.94888 12 1PZ 1.04550 13 4 C 1S 1.12912 14 1PX 1.03394 15 1PY 1.07395 16 1PZ 1.01317 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.10902 22 1PX 0.97873 23 1PY 0.97778 24 1PZ 0.98159 25 7 H 1S 0.82108 26 8 H 1S 0.85033 27 9 H 1S 0.83581 28 10 H 1S 0.85108 29 11 C 1S 1.12114 30 1PX 1.03337 31 1PY 1.12303 32 1PZ 1.03425 33 12 C 1S 1.12038 34 1PX 1.10700 35 1PY 1.04192 36 1PZ 1.09081 37 13 H 1S 0.83919 38 14 H 1S 0.83723 39 15 H 1S 0.84308 40 16 H 1S 0.83930 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88300 51 1PX 1.73934 52 1PY 1.41170 53 1PZ 1.61867 54 19 O 1S 1.88038 55 1PX 1.42523 56 1PY 1.61762 57 1PZ 1.64917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360114 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C 0.087706 2 C -0.414659 3 C -0.095680 4 C -0.250173 5 C 0.156561 6 C -0.047123 7 H 0.178923 8 H 0.149671 9 H 0.164195 10 H 0.148924 11 C -0.311786 12 C -0.360114 13 H 0.160813 14 H 0.162771 15 H 0.156917 16 H 0.160702 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087706 2 C -0.235736 3 C 0.053991 4 C -0.085979 5 C 0.305485 6 C -0.047123 11 C 0.005833 12 C -0.036530 17 S 1.177460 18 O -0.652713 19 O -0.572395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268341674D+02 E-N=-6.337255073361D+02 KE=-3.453672814606D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172922 47 V 0.204274 -0.195069 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672814606D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-201 8|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.801329504,0.8460620128,0.66436 32431|C,0.4266730754,0.1719205541,1.2276530379|C,0.1230074185,-1.24983 49666,1.5668971966|C,-0.4629067152,-1.9754591439,0.6010415884|C,-0.679 6903869,-1.2429487961,-0.7066489232|C,-1.4307427744,0.0556267183,-0.42 30100147|H,0.8915613096,0.7407628468,2.0524041076|H,0.3789459681,-1.61 46060508,2.5540293302|H,-0.7577407584,-3.0111343378,0.6763127945|H,-1. 1218661488,-1.8589498977,-1.5150932479|C,-2.5237654305,0.4038155505,-1 .1025845114|C,-1.239955907,2.0274702576,1.1058626032|H,-0.7583198167,2 .5875071718,1.8936140331|H,-2.1055387682,2.5307840959,0.6992797123|H,- 2.9490391951,-0.1933522028,-1.8970672652|H,-3.0699415578,1.3204285441, -0.9228093675|S,1.6042624843,0.0764963713,-0.2336074154|O,1.718408485, 1.4214942443,-0.779056243|O,0.6281802222,-0.9093839719,-1.2198886587|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.685e-009|RMSF= 7.856e-006|Dipole=-0.4067105,-0.7353015,1.2792626|PG=C01 [X(C8H8O2S1)] ||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:26:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.801329504,0.8460620128,0.6643632431 C,0,0.4266730754,0.1719205541,1.2276530379 C,0,0.1230074185,-1.2498349666,1.5668971966 C,0,-0.4629067152,-1.9754591439,0.6010415884 C,0,-0.6796903869,-1.2429487961,-0.7066489232 C,0,-1.4307427744,0.0556267183,-0.4230100147 H,0,0.8915613096,0.7407628468,2.0524041076 H,0,0.3789459681,-1.6146060508,2.5540293302 H,0,-0.7577407584,-3.0111343378,0.6763127945 H,0,-1.1218661488,-1.8589498977,-1.5150932479 C,0,-2.5237654305,0.4038155505,-1.1025845114 C,0,-1.239955907,2.0274702576,1.1058626032 H,0,-0.7583198167,2.5875071718,1.8936140331 H,0,-2.1055387682,2.5307840959,0.6992797123 H,0,-2.9490391951,-0.1933522028,-1.8970672652 H,0,-3.0699415578,1.3204285441,-0.9228093675 S,0,1.6042624843,0.0764963713,-0.2336074154 O,0,1.718408485,1.4214942443,-0.779056243 O,0,0.6281802222,-0.9093839719,-1.2198886587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4844 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4929 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3426 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.083 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0795 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5267 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3333 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.082 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0807 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3586 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.6044 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 125.0336 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 113.0138 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.0188 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 113.9799 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.8221 calculate D2E/DX2 analytically ! ! A9 A(7,2,17) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.1033 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.6726 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 125.2231 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.9744 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 125.9837 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.0238 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 114.714 calculate D2E/DX2 analytically ! ! A18 A(4,5,19) 106.7967 calculate D2E/DX2 analytically ! ! A19 A(6,5,10) 114.3285 calculate D2E/DX2 analytically ! ! A20 A(6,5,19) 108.3676 calculate D2E/DX2 analytically ! ! A21 A(10,5,19) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 112.3607 calculate D2E/DX2 analytically ! ! A23 A(1,6,11) 125.5855 calculate D2E/DX2 analytically ! ! A24 A(5,6,11) 122.0535 calculate D2E/DX2 analytically ! ! A25 A(6,11,15) 123.5601 calculate D2E/DX2 analytically ! ! A26 A(6,11,16) 123.3897 calculate D2E/DX2 analytically ! ! A27 A(15,11,16) 113.0464 calculate D2E/DX2 analytically ! ! A28 A(1,12,13) 123.6087 calculate D2E/DX2 analytically ! ! A29 A(1,12,14) 123.4198 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.9636 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 107.0713 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 96.9288 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.2816 calculate D2E/DX2 analytically ! ! A34 A(5,19,17) 116.5649 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.0059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -178.7807 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 61.8645 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 130.6322 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,7) 1.8574 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,17) -117.4974 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1378 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,11) -179.9597 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) 179.2057 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,11) -0.6162 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,13) -0.1517 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,14) 178.7576 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,13) -179.431 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,14) -0.5217 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 50.7314 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,8) -128.9053 calculate D2E/DX2 analytically ! ! D17 D(7,2,3,4) 178.9784 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,8) -0.6584 calculate D2E/DX2 analytically ! ! D19 D(17,2,3,4) -60.6176 calculate D2E/DX2 analytically ! ! D20 D(17,2,3,8) 119.7456 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 52.8889 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -61.9326 calculate D2E/DX2 analytically ! ! D23 D(3,2,17,18) 168.5741 calculate D2E/DX2 analytically ! ! D24 D(3,2,17,19) 53.7526 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,18) -68.455 calculate D2E/DX2 analytically ! ! D26 D(7,2,17,19) 176.7235 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 2.0802 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,9) -179.4918 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,5) -178.3099 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,9) 0.118 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -53.1872 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,10) 177.3835 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,19) 63.5596 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,6) 128.2675 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,10) -1.1618 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,19) -114.9857 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 50.4235 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) -129.7473 calculate D2E/DX2 analytically ! ! D39 D(10,5,6,1) -179.9341 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,11) -0.1049 calculate D2E/DX2 analytically ! ! D41 D(19,5,6,1) -65.3135 calculate D2E/DX2 analytically ! ! D42 D(19,5,6,11) 114.5156 calculate D2E/DX2 analytically ! ! D43 D(4,5,19,17) -59.7407 calculate D2E/DX2 analytically ! ! D44 D(6,5,19,17) 57.2579 calculate D2E/DX2 analytically ! ! D45 D(10,5,19,17) 178.9075 calculate D2E/DX2 analytically ! ! D46 D(1,6,11,15) 179.3382 calculate D2E/DX2 analytically ! ! D47 D(1,6,11,16) 0.0969 calculate D2E/DX2 analytically ! ! D48 D(5,6,11,15) -0.4675 calculate D2E/DX2 analytically ! ! D49 D(5,6,11,16) -179.7088 calculate D2E/DX2 analytically ! ! D50 D(2,17,19,5) 3.5541 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,5) -107.8349 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801330 0.846062 0.664363 2 6 0 0.426673 0.171921 1.227653 3 6 0 0.123007 -1.249835 1.566897 4 6 0 -0.462907 -1.975459 0.601042 5 6 0 -0.679690 -1.242949 -0.706649 6 6 0 -1.430743 0.055627 -0.423010 7 1 0 0.891561 0.740763 2.052404 8 1 0 0.378946 -1.614606 2.554029 9 1 0 -0.757741 -3.011134 0.676313 10 1 0 -1.121866 -1.858950 -1.515093 11 6 0 -2.523765 0.403816 -1.102585 12 6 0 -1.239956 2.027470 1.105863 13 1 0 -0.758320 2.587507 1.893614 14 1 0 -2.105539 2.530784 0.699280 15 1 0 -2.949039 -0.193352 -1.897067 16 1 0 -3.069942 1.320429 -0.922809 17 16 0 1.604262 0.076496 -0.233607 18 8 0 1.718408 1.421494 -0.779056 19 8 0 0.628180 -0.909384 -1.219889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.462062 1.492879 0.000000 4 C 2.842450 2.407329 1.342648 0.000000 5 C 2.501687 2.639587 2.411096 1.514471 0.000000 6 C 1.484362 2.487611 2.842200 2.471983 1.526705 7 H 2.191717 1.104499 2.188349 3.364357 3.743837 8 H 3.319454 2.225585 1.083048 2.157103 3.448313 9 H 3.857461 3.440734 2.161257 1.079452 2.246142 10 H 3.488533 3.747675 3.379260 2.219421 1.108404 11 C 2.506885 3.766812 4.106836 3.579166 2.503839 12 C 1.335305 2.497108 3.579239 4.108782 3.780838 13 H 2.132027 2.771781 3.950782 4.751702 4.630329 14 H 2.130838 3.500787 4.473506 4.797303 4.272088 15 H 3.500566 4.614405 4.748966 3.949343 2.769240 16 H 2.809046 4.262613 4.795812 4.470081 3.511542 17 S 2.680570 1.879123 2.682366 3.029909 2.679766 18 O 2.960348 2.693863 3.896768 4.266392 3.585440 19 O 2.945419 2.683335 2.852592 2.375452 1.444024 6 7 8 9 10 6 C 0.000000 7 H 3.462684 0.000000 8 H 3.863601 2.462146 0.000000 9 H 3.326630 4.323258 2.601570 0.000000 10 H 2.225681 4.851745 4.343950 2.502474 0.000000 11 C 1.333325 4.661753 5.086313 4.236178 2.693621 12 C 2.502402 2.663630 4.240607 5.079821 4.689095 13 H 3.497044 2.481489 4.403099 5.729451 5.614484 14 H 2.800230 3.744026 5.176584 5.703503 5.014063 15 H 2.130741 5.587585 5.736524 4.400451 2.501736 16 H 2.129905 4.988127 5.709436 5.163904 3.775479 17 S 3.040981 2.484963 3.483123 3.992553 3.580494 18 O 3.451017 3.027249 4.703352 5.281819 4.401162 19 O 2.409445 3.674269 3.847325 3.151779 2.012830 11 12 13 14 15 11 C 0.000000 12 C 3.026823 0.000000 13 H 4.106399 1.079892 0.000000 14 H 2.818798 1.080679 1.801291 0.000000 15 H 1.081050 4.107384 5.186684 3.856609 0.000000 16 H 1.082038 2.822103 3.857632 2.241920 1.804253 17 S 4.231179 3.700008 4.051178 4.544935 4.855149 18 O 4.374515 3.559782 3.825825 4.247184 5.063867 19 O 3.416579 4.186187 4.883086 4.794912 3.710495 16 17 18 19 16 H 0.000000 17 S 4.885750 0.000000 18 O 4.791573 1.455872 0.000000 19 O 4.328559 1.702189 2.610732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851958 0.822207 0.542980 2 6 0 0.458298 0.401429 1.164211 3 6 0 0.349391 -0.986059 1.704309 4 6 0 -0.139617 -1.910895 0.862731 5 6 0 -0.459720 -1.404292 -0.528135 6 6 0 -1.376085 -0.189022 -0.408880 7 1 0 0.847545 1.136666 1.890730 8 1 0 0.657327 -1.171670 2.725933 9 1 0 -0.292877 -2.955437 1.087807 10 1 0 -0.820062 -2.180526 -1.232530 11 6 0 -2.509637 -0.086666 -1.103387 12 6 0 -1.442157 1.985798 0.827167 13 1 0 -1.035341 2.709402 1.517867 14 1 0 -2.369532 2.308658 0.375943 15 1 0 -2.855669 -0.840233 -1.796978 16 1 0 -3.172470 0.766164 -1.039052 17 16 0 1.629880 0.257547 -0.297910 18 8 0 1.560084 1.515804 -1.026937 19 8 0 0.788905 -0.976903 -1.114206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201248 0.9691568 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.609967158014 1.553746951185 1.026082771383 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.866056785491 0.758590718735 2.200040095561 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 0.660252641093 -1.863380966673 3.220676765400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.263836961606 -3.611068447722 1.630325936571 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 -0.868745714071 -2.653727631943 -0.998029722378 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 -2.600424394923 -0.357198949867 -0.772670465097 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.601627572144 2.147987877032 3.572961691078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.242168365102 -2.214136329644 5.151266433843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.553458161987 -5.584966668159 2.055657800802 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 28 - 28 -1.549692485704 -4.120597721735 -2.329144841541 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 C11 Shell 11 SP 6 bf 29 - 32 -4.742525726186 -0.163774615581 -2.085099150794 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -2.725280876309 3.752614597614 1.563119780870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.956511813850 5.120028405955 2.868352150872 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 -4.477767122384 4.362731992231 0.710428949211 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 -5.396431571269 -1.587810514512 -3.395795561095 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 -5.995099787347 1.447840939910 -1.963523250917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.080026858710 0.486694185221 -0.562967812904 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 2.948131419973 2.864455139420 -1.940630115997 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 1.490814041663 -1.846079499308 -2.105544188364 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268341674 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\aoz15\Chemistry\Year 3\TS Comp\Exercises\Exercise_3\Extra_Diels_Alder\Product_exo\aoz15_ex_3_extra_exo_product_from_IRC.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) = -0.323588812296E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 2 1PX 0.06396 0.00081 0.04195 0.13481 0.01802 3 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 4 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX -0.00425 0.07518 0.09087 0.02396 -0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 10 1PX -0.01441 0.03865 0.01887 -0.01313 0.04371 11 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 12 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 13 4 C 1S 0.17475 -0.27807 0.00475 0.27672 -0.30049 14 1PX 0.01779 -0.01212 0.01511 0.06695 0.02349 15 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 16 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX 0.06395 -0.04650 0.18652 0.03324 0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 22 1PX 0.07431 -0.05256 0.06637 0.10896 0.06549 23 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 24 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 25 7 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 28 10 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 29 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 30 1PX 0.03650 -0.05631 -0.05601 -0.10653 -0.06223 31 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 32 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 33 12 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 34 1PX 0.02933 -0.01294 -0.04949 0.01612 0.06917 35 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 36 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 37 13 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 38 14 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 39 15 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 40 16 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 41 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 42 1PX -0.16420 0.03688 -0.04444 -0.00563 -0.08425 43 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 44 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 45 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 46 1D+1 -0.00534 0.00455 0.01422 -0.01370 0.00088 47 1D-1 -0.03232 -0.04494 0.01441 -0.00069 0.03590 48 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 49 1D-2 0.01166 -0.00740 0.01861 -0.00313 0.01021 50 18 O 1S 0.39643 0.50345 -0.06001 -0.05327 -0.24208 51 1PX -0.01756 0.01562 -0.00394 -0.00010 -0.02210 52 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 53 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 54 19 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 55 1PX -0.03878 0.12743 -0.06894 0.07623 0.07508 56 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 57 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 2 1PX -0.10242 -0.17584 -0.08186 0.05817 0.15819 3 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 4 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX -0.09732 0.02550 -0.00985 0.20744 -0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 10 1PX -0.06777 -0.02324 -0.07391 0.05041 -0.09734 11 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 12 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 13 4 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 14 1PX -0.04530 0.09330 -0.03761 -0.03840 -0.04307 15 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 16 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX 0.05508 0.08621 -0.09387 -0.02394 0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 22 1PX 0.15599 -0.21682 0.08148 -0.10670 -0.08205 23 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 24 1PZ 0.09465 -0.06607 0.12675 -0.15696 0.06393 25 7 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S 0.13056 0.14162 0.11744 0.08662 0.22417 28 10 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 29 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 30 1PX -0.02576 -0.05545 0.06129 -0.11016 -0.19201 31 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 32 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 33 12 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 34 1PX 0.01891 -0.05853 -0.02288 -0.01657 0.15203 35 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 36 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 37 13 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 38 14 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 39 15 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 40 16 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 41 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 42 1PX 0.08115 0.04392 -0.06030 -0.02781 -0.02143 43 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 44 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 45 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 46 1D+1 0.00624 0.02020 0.01363 -0.01446 -0.00825 47 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 48 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 49 1D-2 -0.01009 0.01288 0.01618 -0.00281 -0.00903 50 18 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 51 1PX 0.01782 0.01648 -0.01960 -0.00498 -0.01567 52 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 53 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 54 19 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 55 1PX -0.16327 0.16536 0.24939 0.00996 0.05322 56 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 57 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.06097 -0.09326 -0.18179 -0.07514 -0.00216 2 1PX -0.00761 0.14857 -0.10161 0.22572 0.07950 3 1PY -0.08569 -0.04026 -0.11653 0.00500 -0.20113 4 1PZ -0.04540 0.18332 -0.13798 -0.02413 -0.15630 5 2 C 1S -0.03919 0.09076 0.18350 0.01980 0.02692 6 1PX -0.03370 -0.18240 0.27125 0.01877 -0.00263 7 1PY -0.25495 0.00568 0.01524 0.21068 0.06962 8 1PZ -0.14104 0.11391 0.12720 -0.22316 -0.02388 9 3 C 1S -0.00890 -0.06802 -0.12838 -0.07026 -0.03094 10 1PX -0.03989 -0.12333 0.06280 -0.08344 0.07888 11 1PY 0.09749 0.11939 0.12454 -0.29118 0.02471 12 1PZ -0.31183 -0.11172 -0.12725 -0.11754 0.32132 13 4 C 1S -0.07378 0.04114 0.12628 0.07901 -0.01368 14 1PX 0.09095 -0.13081 -0.02203 0.11024 -0.12047 15 1PY 0.35217 0.07453 -0.15500 -0.02715 -0.30875 16 1PZ -0.13608 -0.06273 -0.11762 0.30763 0.00088 17 5 C 1S -0.00310 -0.00589 -0.10824 -0.15308 0.04857 18 1PX 0.22445 -0.26023 0.09583 0.08049 -0.06582 19 1PY 0.11271 0.07941 -0.04464 0.33924 0.11808 20 1PZ 0.16910 0.21126 0.14534 -0.11543 -0.00675 21 6 C 1S -0.13272 0.04314 0.17118 0.09111 -0.01357 22 1PX 0.08414 0.01108 -0.16855 0.06495 0.31226 23 1PY 0.06211 -0.27692 0.14520 -0.07132 0.03442 24 1PZ 0.08875 -0.03542 0.01440 -0.17524 0.13904 25 7 H 1S -0.19348 0.05587 0.21480 0.01725 0.03510 26 8 H 1S -0.21406 -0.13884 -0.14722 -0.09859 0.21442 27 9 H 1S -0.28113 -0.02097 0.15131 0.08744 0.21427 28 10 H 1S -0.17245 -0.06712 -0.12256 -0.20647 -0.01257 29 11 C 1S 0.10161 0.00858 -0.07298 0.00774 0.00771 30 1PX -0.23602 0.03158 0.22581 0.14483 -0.29883 31 1PY 0.11016 -0.19834 0.15244 -0.11164 0.15313 32 1PZ -0.09459 -0.04260 0.26155 -0.05634 -0.15508 33 12 C 1S 0.06495 0.07254 0.03310 0.03992 0.00623 34 1PX -0.13415 0.04684 -0.22193 0.09499 -0.20732 35 1PY 0.11240 0.17266 0.18261 0.22697 0.19309 36 1PZ -0.02149 0.17919 -0.04516 0.10991 -0.07707 37 13 H 1S 0.03656 0.19264 0.03221 0.19028 0.01003 38 14 H 1S 0.13864 -0.00566 0.18875 -0.02061 0.19680 39 15 H 1S 0.08697 0.09861 -0.26662 0.04168 0.07030 40 16 H 1S 0.19869 -0.10819 -0.03532 -0.11719 0.21934 41 17 S 1S -0.06549 -0.17018 -0.07836 -0.07115 -0.07181 42 1PX -0.06079 -0.04096 -0.00471 -0.13095 -0.17747 43 1PY -0.02590 -0.18643 -0.01268 0.14763 -0.04950 44 1PZ 0.07913 -0.22534 0.16293 0.16172 -0.04416 45 1D 0 -0.00967 0.00515 0.01139 -0.00554 0.00640 46 1D+1 -0.01148 0.02777 -0.01824 -0.01114 0.02053 47 1D-1 -0.01447 0.03701 0.01696 0.00439 0.02530 48 1D+2 0.00789 -0.00329 -0.00157 0.02167 0.02500 49 1D-2 0.01038 0.02309 0.00095 -0.02087 -0.00405 50 18 O 1S 0.12303 0.19594 0.16261 -0.01507 0.06300 51 1PX -0.02404 -0.02365 0.00356 -0.09598 -0.15474 52 1PY 0.09240 0.09264 0.18376 0.07731 0.07128 53 1PZ -0.03141 -0.21593 -0.01483 0.11412 -0.10011 54 19 O 1S -0.12982 0.08736 0.09208 -0.00809 -0.06342 55 1PX -0.13226 0.34019 0.07839 -0.30330 -0.07947 56 1PY -0.04437 0.26534 -0.11460 0.03092 0.23858 57 1PZ 0.21760 -0.04095 0.02591 -0.03148 0.03683 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 2 1PX -0.10568 -0.04852 0.20808 0.00488 0.03601 3 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 4 1PZ -0.02826 0.08048 0.03989 0.02066 -0.09757 5 2 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 6 1PX 0.22645 -0.01719 -0.19452 0.07709 0.14551 7 1PY 0.06299 0.24149 -0.11043 0.20350 0.28993 8 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 9 3 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 10 1PX 0.18816 -0.01740 0.07184 -0.13356 -0.01515 11 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 12 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 13 4 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 14 1PX 0.09321 -0.05656 0.03713 0.04241 0.00164 15 1PY -0.02435 0.07531 -0.07036 0.24099 0.26604 16 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 17 5 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 18 1PX 0.08192 0.20706 0.06729 -0.14063 -0.18578 19 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 20 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 21 6 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 22 1PX -0.02812 0.01860 -0.16886 -0.01599 0.10186 23 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 24 1PZ -0.13035 0.05081 -0.06450 -0.11382 0.17328 25 7 H 1S 0.04314 0.21883 -0.21607 0.18342 0.08722 26 8 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 27 9 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 28 10 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 29 11 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 30 1PX 0.09947 -0.05140 0.11051 -0.03269 -0.17726 31 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 32 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 33 12 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 34 1PX 0.18167 0.15318 0.25700 -0.02017 0.06793 35 1PY -0.25507 0.01996 0.23321 -0.10163 0.09963 36 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 37 13 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 38 14 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 39 15 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 40 16 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 41 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 42 1PX -0.18431 0.16761 -0.12209 -0.17173 0.10797 43 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 44 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 45 1D 0 -0.00430 -0.02419 -0.00561 0.03331 -0.02717 46 1D+1 0.01516 0.01902 0.00256 0.03358 -0.02048 47 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 48 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 49 1D-2 0.01668 0.03395 -0.01210 -0.02654 -0.00013 50 18 O 1S 0.24757 -0.13698 0.05154 -0.01609 0.08757 51 1PX -0.16583 0.18596 -0.14132 -0.22658 0.10288 52 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 53 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19822 54 19 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 55 1PX 0.00417 -0.14756 0.03859 -0.07665 0.32952 56 1PY 0.15190 0.01475 -0.03732 0.28411 -0.18344 57 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.00584 -0.05119 -0.02876 0.01384 0.00546 2 1PX -0.10313 -0.20372 0.12468 -0.31147 -0.05470 3 1PY 0.02893 0.13580 0.05166 -0.27868 -0.04646 4 1PZ -0.00432 0.03301 0.34290 0.23475 -0.13892 5 2 C 1S 0.01614 -0.06281 0.02075 -0.03492 -0.06832 6 1PX 0.11681 0.16997 -0.27511 0.06101 -0.10414 7 1PY -0.15382 -0.28471 -0.00262 0.06850 -0.01027 8 1PZ 0.05499 0.02669 -0.13742 0.10958 0.30611 9 3 C 1S -0.01497 0.02035 -0.00918 -0.03475 0.02398 10 1PX 0.04301 0.02444 -0.17344 -0.08242 -0.25930 11 1PY 0.05938 0.22449 0.03653 -0.10149 0.09408 12 1PZ -0.18060 -0.01863 0.14896 -0.04793 -0.03798 13 4 C 1S -0.00814 0.03367 -0.02934 -0.04688 -0.00078 14 1PX 0.07469 -0.16769 -0.18186 0.04721 -0.12692 15 1PY -0.16134 -0.07529 -0.04970 -0.01753 0.05063 16 1PZ 0.19316 -0.08541 0.07526 0.21160 0.12524 17 5 C 1S 0.01598 -0.00702 0.02130 -0.02442 0.00046 18 1PX -0.09849 -0.12533 -0.02494 0.03361 0.02226 19 1PY 0.15012 0.12274 0.11699 -0.04573 -0.14034 20 1PZ -0.22424 0.13449 0.00496 -0.19737 -0.13613 21 6 C 1S 0.03447 0.01349 -0.07732 0.01904 -0.01213 22 1PX 0.17925 0.02735 -0.18703 -0.17532 0.11025 23 1PY -0.01499 -0.12952 -0.27267 -0.06223 0.28785 24 1PZ -0.01274 0.08025 -0.08461 0.39762 -0.13512 25 7 H 1S -0.00547 -0.11821 -0.14425 0.09617 0.09645 26 8 H 1S -0.14942 -0.02798 0.06603 -0.07084 -0.10071 27 9 H 1S 0.14484 0.08499 0.05511 0.01552 -0.00263 28 10 H 1S 0.06539 -0.11498 -0.06103 0.11501 0.16485 29 11 C 1S -0.01727 -0.00142 0.01593 -0.01337 -0.00930 30 1PX -0.10836 -0.12970 0.02293 -0.20156 0.13640 31 1PY 0.18823 0.09053 0.09145 -0.21111 0.05940 32 1PZ -0.04797 0.06938 0.22786 0.19852 -0.23388 33 12 C 1S 0.01145 0.03278 0.00533 -0.01160 -0.01896 34 1PX 0.16703 0.23323 -0.24951 -0.15280 0.04673 35 1PY -0.04582 -0.13396 -0.15435 -0.10344 0.08022 36 1PZ 0.12723 0.14152 -0.08639 0.33833 0.00442 37 13 H 1S 0.09279 0.08303 -0.20503 0.07122 0.05739 38 14 H 1S -0.14736 -0.20864 0.17363 -0.04519 -0.03213 39 15 H 1S -0.05765 -0.05638 -0.17181 0.06773 0.05885 40 16 H 1S 0.14691 0.10960 0.07999 -0.03877 -0.05444 41 17 S 1S 0.16103 -0.06852 0.06265 0.07467 -0.03755 42 1PX 0.28650 -0.15450 0.05599 -0.08483 -0.01017 43 1PY -0.16793 0.18134 -0.00175 -0.06511 -0.01155 44 1PZ 0.07228 0.14452 0.12040 0.03487 -0.06475 45 1D 0 0.02584 -0.01805 -0.06718 -0.00584 -0.12598 46 1D+1 -0.03784 0.02474 -0.00184 0.03056 0.06958 47 1D-1 0.02385 0.01445 0.05238 0.00827 0.06961 48 1D+2 0.04292 -0.02078 -0.01756 0.00501 -0.09643 49 1D-2 0.08414 -0.04026 0.05429 -0.02449 0.04808 50 18 O 1S 0.11059 -0.04395 0.03369 0.02734 -0.01172 51 1PX 0.50942 -0.26487 0.19769 -0.22667 -0.03368 52 1PY 0.18981 0.09724 0.25274 0.03796 0.20438 53 1PZ -0.20150 0.35887 0.24583 -0.03825 0.48576 54 19 O 1S -0.04103 0.12000 0.00128 -0.06701 -0.04891 55 1PX -0.08122 -0.07271 -0.06858 -0.10257 0.07231 56 1PY 0.12461 0.13119 0.08978 0.00189 0.18110 57 1PZ -0.00828 -0.31282 0.17699 0.19527 0.30963 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.03594 0.03204 0.00657 0.03024 0.06112 2 1PX -0.00532 0.04866 -0.15671 0.13992 -0.01245 3 1PY -0.09484 -0.05849 -0.17645 0.03615 -0.10069 4 1PZ -0.03311 0.12840 0.31364 -0.07122 0.15021 5 2 C 1S 0.00193 0.00431 -0.02990 -0.10676 0.01080 6 1PX 0.01509 -0.12822 -0.04929 -0.27273 0.02825 7 1PY 0.07404 0.02075 0.05694 0.02305 -0.01047 8 1PZ -0.07646 0.06722 -0.01339 0.27827 -0.04276 9 3 C 1S 0.00340 0.00329 -0.02825 0.00854 -0.00753 10 1PX 0.08138 0.51001 0.02827 0.04659 0.29205 11 1PY -0.06430 -0.10213 -0.06121 0.04330 -0.09376 12 1PZ 0.04266 -0.20170 0.05178 -0.04029 -0.09927 13 4 C 1S 0.05622 -0.01975 0.04228 0.02385 -0.02118 14 1PX 0.03643 0.56567 0.02138 0.14580 -0.23626 15 1PY 0.10897 -0.14982 0.04176 -0.03051 0.04399 16 1PZ -0.22070 -0.12496 -0.12742 -0.07506 0.10515 17 5 C 1S -0.00622 0.02407 0.01472 0.01606 -0.05590 18 1PX 0.11180 -0.08329 0.04300 0.10363 -0.20101 19 1PY -0.21582 0.03844 0.01187 0.06565 -0.07196 20 1PZ 0.08349 -0.03777 0.07855 -0.01547 0.08413 21 6 C 1S -0.08120 0.03719 0.00091 0.00930 -0.03519 22 1PX -0.20288 0.05909 0.17320 -0.03744 -0.16282 23 1PY 0.19447 -0.11191 0.15411 -0.04294 -0.06469 24 1PZ 0.10861 -0.01387 -0.28306 0.05791 0.19329 25 7 H 1S 0.00805 0.01209 -0.00816 0.02748 -0.02875 26 8 H 1S 0.07611 -0.02737 0.05029 -0.03024 -0.00001 27 9 H 1S -0.10611 0.02296 -0.04005 0.01195 -0.01229 28 10 H 1S 0.05485 0.03837 -0.06181 -0.06347 0.05087 29 11 C 1S 0.02207 -0.00874 0.00686 0.00822 -0.00194 30 1PX 0.03837 -0.03412 0.25816 -0.06720 0.18185 31 1PY -0.15301 0.04460 0.21498 -0.07415 0.16114 32 1PZ 0.06708 0.01899 -0.35703 0.11967 -0.26340 33 12 C 1S -0.02021 -0.00662 -0.00343 -0.01734 -0.01243 34 1PX -0.03100 -0.09697 -0.27816 0.10240 0.10935 35 1PY 0.06048 -0.03834 -0.21368 0.13896 0.11689 36 1PZ 0.04091 0.04687 0.37305 -0.20820 -0.17040 37 13 H 1S 0.03631 -0.03322 -0.01230 -0.01255 -0.00140 38 14 H 1S 0.00418 0.04718 0.01578 0.03084 0.01707 39 15 H 1S 0.06417 -0.03481 -0.00050 -0.00031 0.00429 40 16 H 1S -0.11512 0.05135 -0.00286 -0.00247 -0.00660 41 17 S 1S -0.01057 -0.17355 0.16200 0.35185 -0.10829 42 1PX -0.03099 -0.03524 0.09402 0.40800 0.37961 43 1PY 0.05590 0.05071 -0.04475 -0.17273 0.05478 44 1PZ -0.01345 -0.12735 0.08073 -0.01675 0.29678 45 1D 0 0.01338 -0.07321 0.02514 -0.03859 -0.00122 46 1D+1 -0.00066 0.02467 0.01852 0.10879 0.08260 47 1D-1 0.06020 0.00959 0.02078 0.05798 -0.06508 48 1D+2 0.05116 -0.09465 0.05524 0.08111 -0.02507 49 1D-2 0.07361 0.03582 -0.06568 -0.13023 0.00385 50 18 O 1S -0.00138 -0.03634 0.02092 0.02103 0.04712 51 1PX 0.30083 0.03289 -0.16679 -0.38527 -0.17497 52 1PY 0.16913 -0.02263 0.10394 0.26087 -0.21949 53 1PZ 0.03489 0.34596 -0.08989 0.00311 -0.04082 54 19 O 1S -0.00415 0.00308 -0.00180 -0.05035 0.14403 55 1PX -0.32347 0.16286 -0.00742 -0.14348 -0.11807 56 1PY 0.57467 0.10188 -0.04551 -0.02405 0.21140 57 1PZ -0.29843 0.06973 -0.23662 -0.21676 0.23326 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S 0.03669 -0.00608 0.01963 -0.02239 0.00395 2 1PX 0.21862 0.04984 0.06705 0.04090 -0.27099 3 1PY 0.12217 0.06272 0.04364 0.06087 -0.24688 4 1PZ -0.22001 -0.12304 -0.05748 -0.12062 0.42312 5 2 C 1S 0.07968 -0.04857 -0.17353 0.08370 0.08322 6 1PX 0.15584 -0.08161 -0.25900 0.13892 0.11845 7 1PY 0.00480 -0.00171 0.02964 0.01203 -0.03632 8 1PZ -0.17854 0.07086 0.30788 -0.18404 -0.12817 9 3 C 1S 0.02826 0.01402 0.03587 0.06091 -0.03036 10 1PX 0.23253 -0.33565 0.40180 -0.07854 0.03256 11 1PY -0.01005 0.08681 -0.05033 0.11514 -0.06108 12 1PZ -0.09577 0.10613 -0.15221 -0.00195 -0.00436 13 4 C 1S 0.01878 0.01181 0.01308 -0.03426 0.02635 14 1PX -0.31040 0.35885 -0.30670 0.11759 -0.07869 15 1PY 0.07515 -0.07118 0.07450 -0.03536 0.02488 16 1PZ 0.06585 -0.13477 0.09464 0.03293 -0.03325 17 5 C 1S 0.01494 -0.04686 -0.05235 0.00589 0.03476 18 1PX 0.01721 -0.12570 -0.13304 0.00254 0.09282 19 1PY 0.02846 -0.05496 -0.04440 -0.03197 0.06130 20 1PZ -0.02748 0.04903 0.05045 0.03657 -0.06768 21 6 C 1S -0.03710 0.01929 -0.00745 0.01801 -0.01295 22 1PX 0.10489 0.12784 0.06643 -0.09927 0.21258 23 1PY 0.16759 0.07331 0.08985 -0.13138 0.20339 24 1PZ -0.19774 -0.17026 -0.11039 0.16660 -0.32095 25 7 H 1S 0.00331 -0.04308 -0.01389 -0.01803 -0.01176 26 8 H 1S 0.01439 -0.01030 -0.04215 -0.01042 0.03201 27 9 H 1S 0.00588 -0.01199 -0.00878 0.02052 -0.00468 28 10 H 1S 0.01582 0.05528 -0.00140 0.01792 0.02270 29 11 C 1S 0.01167 -0.00965 -0.00281 -0.00516 0.00898 30 1PX -0.16589 -0.12951 -0.07639 0.09768 -0.15536 31 1PY -0.16306 -0.10344 -0.06442 0.09195 -0.14773 32 1PZ 0.27463 0.17030 0.10612 -0.15413 0.24917 33 12 C 1S 0.00312 0.00027 -0.02098 0.01366 0.00186 34 1PX -0.21974 -0.08316 -0.06164 -0.05287 0.21989 35 1PY -0.18602 -0.06859 -0.01534 -0.06749 0.17887 36 1PZ 0.32107 0.12278 0.07521 0.08657 -0.31813 37 13 H 1S -0.00505 0.00208 -0.00512 0.00375 0.00323 38 14 H 1S 0.00692 -0.00568 0.00921 -0.00994 0.00402 39 15 H 1S 0.00120 -0.00491 0.00094 -0.00129 -0.00132 40 16 H 1S -0.01239 0.00838 -0.00325 0.00744 -0.00491 41 17 S 1S -0.11999 -0.05624 0.17070 0.02719 -0.03875 42 1PX 0.37494 0.18300 -0.28992 0.22671 0.13367 43 1PY -0.14528 0.27405 0.37595 0.50136 0.20657 44 1PZ -0.14767 0.47244 0.11938 -0.40691 -0.11402 45 1D 0 -0.03313 0.02558 0.00653 0.02091 0.03753 46 1D+1 0.00040 0.11687 0.06178 -0.04022 -0.02321 47 1D-1 -0.02377 0.00655 0.10291 0.27883 0.12168 48 1D+2 -0.02121 -0.00254 0.09275 0.22017 0.05559 49 1D-2 -0.05041 0.05663 0.07531 0.02962 0.03274 50 18 O 1S 0.03325 0.01175 -0.09348 -0.15874 -0.04905 51 1PX -0.14173 -0.08110 0.09809 -0.11451 -0.07351 52 1PY -0.07264 -0.17362 0.15518 0.27600 0.06053 53 1PZ 0.13115 -0.18178 -0.23145 -0.12875 -0.03699 54 19 O 1S 0.00013 0.13151 0.05959 0.04601 -0.00678 55 1PX -0.00225 0.07533 -0.02923 0.03246 0.14367 56 1PY 0.07827 0.21989 -0.10830 0.01317 0.05460 57 1PZ 0.06154 0.15418 0.08352 0.17435 0.04147 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S -0.15732 -0.01036 -0.08577 -0.17955 -0.12838 2 1PX -0.31863 0.17972 -0.02237 -0.33904 0.21055 3 1PY 0.11852 0.09460 0.11968 0.01973 0.19390 4 1PZ -0.09923 0.08329 0.03590 -0.15845 0.36933 5 2 C 1S 0.01272 -0.09242 0.16619 0.08282 -0.17154 6 1PX -0.27294 0.06874 -0.08691 -0.29833 0.19539 7 1PY 0.35654 0.04692 -0.17891 0.22016 0.31048 8 1PZ -0.24586 0.08216 0.03647 -0.20872 -0.01000 9 3 C 1S 0.12856 0.00389 -0.11283 0.07701 0.15384 10 1PX 0.03741 0.07497 -0.00155 0.11528 0.00819 11 1PY 0.26922 0.08274 -0.15659 0.16930 0.34384 12 1PZ -0.14217 0.00396 0.13668 -0.02965 -0.02400 13 4 C 1S 0.08453 -0.01662 -0.18043 -0.16229 -0.01526 14 1PX -0.01877 -0.08716 0.14977 0.00950 0.09690 15 1PY 0.09828 0.06173 -0.10915 -0.05046 0.04198 16 1PZ -0.20758 0.10489 0.33899 0.35699 0.10157 17 5 C 1S 0.04437 0.23291 0.40810 0.06765 -0.10982 18 1PX -0.21402 0.52597 -0.17946 0.31020 -0.10584 19 1PY 0.35603 0.25547 0.18673 -0.31440 -0.13049 20 1PZ -0.21275 -0.15345 0.40127 0.27937 0.16718 21 6 C 1S -0.10671 0.01365 -0.16740 0.11745 0.24682 22 1PX -0.22268 -0.03980 -0.14880 0.15749 0.22672 23 1PY 0.22706 0.04157 0.40628 -0.22504 0.24379 24 1PZ 0.04318 0.22540 0.06122 -0.10565 0.18510 25 7 H 1S 0.01263 -0.08999 -0.00459 0.04251 -0.19331 26 8 H 1S 0.10844 -0.02648 -0.09707 -0.05647 -0.06403 27 9 H 1S 0.12805 0.08020 -0.00558 0.01758 0.06730 28 10 H 1S 0.01176 0.11766 0.01487 0.00960 0.08994 29 11 C 1S -0.05153 0.04351 0.03096 -0.01015 -0.00687 30 1PX -0.07533 0.10323 -0.01091 -0.01418 0.01964 31 1PY 0.04880 0.04968 0.04214 -0.04372 0.01478 32 1PZ -0.04944 -0.02035 0.05820 0.00184 0.07657 33 12 C 1S -0.04350 -0.00438 -0.01600 0.02910 -0.00592 34 1PX -0.05241 -0.00959 -0.02880 -0.01250 0.05705 35 1PY 0.07619 0.00050 0.03847 -0.02152 0.06987 36 1PZ -0.01629 0.04695 0.01231 -0.05215 0.02383 37 13 H 1S 0.03744 -0.05137 -0.01288 0.05759 -0.14451 38 14 H 1S -0.09092 0.04302 -0.02508 -0.10326 0.09457 39 15 H 1S 0.04494 0.04401 0.08804 -0.04243 0.11410 40 16 H 1S -0.08582 -0.02886 -0.13682 0.07012 -0.01526 41 17 S 1S -0.00562 -0.05722 0.00911 -0.01846 0.01771 42 1PX 0.00963 0.00624 0.00584 0.03201 -0.03657 43 1PY -0.01596 0.12830 0.00343 -0.03440 -0.07937 44 1PZ 0.03373 0.19582 -0.03085 0.06340 -0.04852 45 1D 0 -0.04738 0.04750 0.01911 -0.02861 0.00359 46 1D+1 -0.01036 0.12049 -0.04409 0.02959 -0.03305 47 1D-1 0.01356 0.12341 -0.02701 -0.00344 -0.04875 48 1D+2 -0.02182 -0.11379 0.04007 -0.00247 0.01184 49 1D-2 -0.02816 0.09010 -0.02322 -0.02448 -0.07230 50 18 O 1S 0.00761 0.00622 -0.00474 0.01856 0.00579 51 1PX 0.00442 -0.00561 -0.00373 0.00190 0.02461 52 1PY -0.02312 -0.06980 0.01809 -0.04215 0.01366 53 1PZ -0.01318 -0.06803 0.01597 0.00443 0.02532 54 19 O 1S -0.00271 -0.11393 0.02646 -0.01237 0.03428 55 1PX 0.05521 0.41945 -0.00040 0.01624 -0.15708 56 1PY -0.03958 0.16191 -0.03853 0.08529 -0.04835 57 1PZ 0.02122 -0.17415 -0.04092 -0.07027 0.03695 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.41283 -0.02616 -0.04387 0.00998 0.20208 2 1PX 0.03191 -0.02711 0.08765 -0.02018 -0.19363 3 1PY -0.31285 -0.05798 -0.08756 0.06012 0.21211 4 1PZ -0.08512 -0.06914 0.02487 0.00492 -0.02142 5 2 C 1S -0.26956 0.11249 -0.34003 -0.00470 0.13816 6 1PX 0.26759 -0.03136 -0.05498 -0.01733 0.01561 7 1PY 0.21647 -0.05320 -0.16860 -0.05708 0.10506 8 1PZ 0.03813 0.07377 -0.21582 -0.00251 0.12231 9 3 C 1S 0.11868 -0.40278 0.05563 -0.38238 0.08613 10 1PX 0.02907 0.13616 -0.09289 -0.02034 -0.05646 11 1PY 0.32822 0.18462 0.00221 0.17314 -0.11178 12 1PZ 0.02982 0.23833 -0.22754 -0.17568 -0.10107 13 4 C 1S -0.03778 0.31212 -0.24015 0.09551 -0.03577 14 1PX 0.11051 0.12833 -0.01336 0.10042 -0.06235 15 1PY 0.06578 0.33123 -0.02517 0.15912 -0.16645 16 1PZ 0.18138 0.16328 -0.07587 0.17992 -0.09515 17 5 C 1S 0.18905 -0.29180 -0.11818 0.14619 -0.07559 18 1PX -0.08495 0.05374 0.03179 -0.11242 0.01398 19 1PY 0.04430 0.21974 0.14642 -0.19480 0.10028 20 1PZ 0.12137 0.13891 0.20027 -0.12670 0.03933 21 6 C 1S -0.33719 -0.02966 -0.16513 -0.13242 -0.28925 22 1PX -0.16793 -0.00959 0.12680 0.17924 0.27652 23 1PY -0.12129 -0.06555 0.00573 0.01069 -0.08471 24 1PZ -0.23701 -0.04431 0.07059 0.11686 0.14836 25 7 H 1S -0.06106 -0.09974 0.52424 0.03484 -0.22874 26 8 H 1S -0.10503 0.09972 0.17510 0.45378 0.02305 27 9 H 1S 0.10953 0.03687 0.18619 0.04845 -0.11304 28 10 H 1S -0.08654 0.47498 0.29956 -0.31761 0.13514 29 11 C 1S 0.06978 -0.01045 0.09764 0.09205 0.16280 30 1PX 0.01996 0.00673 0.17943 0.20125 0.36754 31 1PY -0.05370 -0.02123 -0.01183 -0.01206 -0.10841 32 1PZ 0.00258 -0.00780 0.11777 0.12970 0.17327 33 12 C 1S -0.07985 0.03263 0.02678 -0.01776 -0.13261 34 1PX -0.01918 -0.00051 0.07248 -0.01563 -0.20588 35 1PY 0.04171 -0.05744 -0.09911 0.04650 0.25420 36 1PZ -0.02226 -0.02930 -0.01517 0.02317 0.01600 37 13 H 1S 0.09202 0.04459 0.00444 -0.02653 0.02502 38 14 H 1S 0.03572 -0.03184 0.06918 -0.00640 -0.15665 39 15 H 1S -0.12337 -0.03247 0.03653 0.07054 0.00406 40 16 H 1S 0.00533 0.03764 0.02826 0.04624 0.17590 41 17 S 1S 0.00443 0.00450 0.00036 0.02000 -0.00552 42 1PX -0.04132 -0.00287 -0.02209 0.02459 0.00009 43 1PY -0.02745 -0.00318 0.01332 0.00082 -0.00051 44 1PZ 0.00286 -0.02138 0.00914 -0.00365 -0.00810 45 1D 0 0.02091 0.02859 -0.07600 -0.07259 0.18683 46 1D+1 0.02226 -0.05842 0.04426 -0.08822 -0.06455 47 1D-1 0.00406 -0.07648 -0.08187 0.07008 -0.06671 48 1D+2 -0.03467 0.09194 0.09975 -0.19786 0.10213 49 1D-2 -0.03782 -0.05925 -0.02288 0.31728 -0.14760 50 18 O 1S 0.00343 -0.00171 -0.00406 -0.00808 0.00319 51 1PX 0.02292 0.00613 0.01983 -0.07466 0.01914 52 1PY -0.00002 0.01691 0.00817 0.00420 0.01409 53 1PZ 0.00027 0.02445 -0.00643 -0.04444 0.04843 54 19 O 1S 0.00356 0.00699 0.00645 0.00234 0.00501 55 1PX -0.00458 -0.03198 -0.01078 -0.03806 0.01861 56 1PY -0.02253 -0.02336 -0.02460 -0.01911 0.01338 57 1PZ -0.02201 0.02156 -0.01693 -0.02821 0.03600 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S 0.25961 -0.04844 0.21392 -0.07009 -0.01158 2 1PX -0.06744 0.05787 -0.09512 0.01784 -0.05493 3 1PY 0.24279 -0.09986 0.26678 -0.01610 0.05969 4 1PZ 0.07642 -0.02556 0.10735 -0.01986 -0.00238 5 2 C 1S -0.08600 0.10646 -0.10758 -0.02282 0.17115 6 1PX 0.00473 0.08760 -0.00325 -0.09769 0.03743 7 1PY -0.04781 0.09781 -0.20456 -0.03566 -0.01194 8 1PZ 0.01946 0.15762 -0.16239 0.02007 0.05451 9 3 C 1S -0.02856 -0.16846 -0.12183 -0.01296 0.01041 10 1PX -0.06929 -0.13874 0.05864 0.05204 -0.01900 11 1PY -0.02156 -0.03191 0.10522 -0.03729 -0.17093 12 1PZ -0.16713 -0.40661 0.13363 0.12583 0.05890 13 4 C 1S -0.12949 -0.16103 0.17493 -0.13657 -0.27380 14 1PX -0.01090 -0.01456 0.04272 0.04235 0.02993 15 1PY -0.02649 -0.07032 0.07193 0.33401 0.29042 16 1PZ 0.00408 0.03089 0.10046 -0.05582 -0.11726 17 5 C 1S -0.05875 0.06438 0.06132 0.08655 -0.01814 18 1PX 0.09663 0.04562 0.00207 -0.02192 -0.03621 19 1PY 0.02948 -0.02226 -0.08445 -0.13123 -0.01184 20 1PZ 0.14979 0.06691 -0.12129 -0.15960 0.04096 21 6 C 1S 0.22207 0.08488 0.08104 -0.00175 -0.00154 22 1PX -0.19208 -0.11738 -0.01593 0.04568 0.01048 23 1PY -0.02094 0.01459 -0.00330 0.00675 0.06590 24 1PZ -0.15212 -0.07780 -0.00265 0.04148 0.03275 25 7 H 1S 0.07775 -0.25178 0.28160 0.05443 -0.14502 26 8 H 1S 0.16803 0.48509 -0.02380 -0.11172 -0.07240 27 9 H 1S 0.06922 0.04973 -0.08002 0.40553 0.46934 28 10 H 1S 0.16379 -0.00387 -0.14530 -0.21582 0.01037 29 11 C 1S -0.11133 -0.03602 -0.02665 -0.00194 0.00286 30 1PX -0.25778 -0.14587 -0.04210 0.04764 0.07036 31 1PY -0.06197 0.01504 -0.03447 0.00075 -0.30682 32 1PZ -0.20517 -0.08617 -0.05188 0.03050 -0.13395 33 12 C 1S -0.15229 0.05674 -0.13146 0.02433 -0.01106 34 1PX -0.10231 0.05461 -0.08862 0.03033 0.04866 35 1PY 0.31196 -0.09234 0.32595 -0.05568 0.06181 36 1PZ 0.12374 -0.01546 0.12484 -0.00412 0.06839 37 13 H 1S -0.13045 0.01194 -0.16470 0.00477 -0.08683 38 14 H 1S 0.00662 0.02713 -0.00490 0.01770 0.04799 39 15 H 1S -0.16580 -0.05499 -0.04369 0.04012 -0.26992 40 16 H 1S 0.00636 -0.06438 0.03124 0.02331 0.28102 41 17 S 1S 0.02124 -0.02358 -0.03662 -0.02046 0.00607 42 1PX 0.03086 -0.04208 -0.03920 0.01588 -0.00463 43 1PY -0.00337 0.01148 0.02193 0.01498 -0.00549 44 1PZ -0.00762 -0.00082 0.00605 0.02291 -0.01906 45 1D 0 0.25706 0.09187 -0.13750 0.58080 -0.38304 46 1D+1 -0.28822 0.26216 0.37251 -0.13307 0.11124 47 1D-1 -0.07721 -0.03835 -0.02049 -0.23727 0.14522 48 1D+2 -0.09239 0.20458 0.24710 0.28799 -0.12266 49 1D-2 0.31081 -0.38896 -0.35159 -0.07028 -0.02328 50 18 O 1S -0.00700 0.00727 0.00749 0.00935 -0.00356 51 1PX -0.09517 0.10753 0.11287 -0.00270 0.01436 52 1PY 0.03894 -0.00573 -0.02777 0.03409 -0.02742 53 1PZ 0.02458 0.04455 0.01319 0.12923 -0.07141 54 19 O 1S -0.00326 0.00303 -0.00026 0.01262 -0.00109 55 1PX -0.02199 0.04364 0.05758 0.08090 -0.05096 56 1PY 0.00794 0.02822 0.02237 0.07291 -0.03196 57 1PZ -0.02471 0.02771 0.02978 0.07232 -0.03315 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S 0.15734 0.09447 0.00553 0.00626 -0.03272 2 1PX -0.00808 -0.13284 0.11160 -0.02730 -0.01526 3 1PY 0.08047 -0.00201 0.10536 -0.01676 -0.04679 4 1PZ 0.04371 -0.09580 0.13922 -0.01280 -0.03185 5 2 C 1S 0.03952 0.07008 -0.06555 0.07637 0.05982 6 1PX 0.08175 -0.01269 0.04276 0.06469 0.00949 7 1PY -0.03782 0.01442 -0.04776 0.09729 -0.00100 8 1PZ 0.04228 0.02433 -0.02540 0.01952 -0.09695 9 3 C 1S -0.00258 0.00078 -0.01589 0.03748 0.01604 10 1PX -0.02306 -0.00774 -0.00853 -0.01429 -0.00064 11 1PY -0.09002 -0.04281 0.02635 -0.00622 -0.00863 12 1PZ 0.01488 -0.00793 -0.01488 -0.00690 0.03250 13 4 C 1S -0.17216 -0.04794 0.00816 -0.00703 -0.00079 14 1PX 0.01316 -0.00480 0.00794 -0.01031 0.00965 15 1PY 0.19132 0.01841 -0.01201 -0.03180 -0.00167 16 1PZ -0.07575 -0.01259 0.02713 -0.01220 -0.01427 17 5 C 1S -0.09310 -0.01586 0.03789 0.01960 -0.07523 18 1PX 0.04086 0.03148 -0.00593 0.02054 -0.07346 19 1PY -0.07071 0.01593 -0.00033 0.02659 0.03620 20 1PZ 0.03649 0.04188 0.00764 -0.00619 0.07705 21 6 C 1S 0.04333 -0.02002 0.13365 -0.01707 -0.03106 22 1PX 0.04476 -0.10849 -0.11170 -0.01263 -0.00398 23 1PY -0.15150 -0.09999 0.11245 -0.00822 0.00749 24 1PZ -0.07287 -0.13656 -0.01148 -0.00848 -0.01483 25 7 H 1S -0.04947 -0.06092 0.05148 -0.11763 0.01430 26 8 H 1S -0.01799 0.00234 0.02537 -0.01516 -0.03242 27 9 H 1S 0.29733 0.04905 -0.01795 -0.01871 0.00095 28 10 H 1S 0.03940 0.02750 -0.02793 -0.00066 0.06934 29 11 C 1S 0.03006 -0.42348 -0.33731 -0.01478 -0.03894 30 1PX -0.11645 0.12982 0.07395 0.00921 0.03594 31 1PY 0.39960 0.16212 -0.16428 0.00630 -0.01536 32 1PZ 0.16693 0.19307 -0.04311 0.00903 0.02038 33 12 C 1S 0.00099 -0.18422 -0.23623 -0.00233 0.13991 34 1PX -0.29487 0.25640 -0.27313 0.02587 0.00874 35 1PY 0.11081 0.05006 -0.18875 0.00786 0.04846 36 1PZ -0.13732 0.20866 -0.29176 0.01754 0.03129 37 13 H 1S 0.13605 -0.11591 0.54724 -0.01857 -0.14069 38 14 H 1S -0.31396 0.38571 -0.14382 0.02469 -0.09205 39 15 H 1S 0.30902 0.53180 0.12103 0.02072 0.03270 40 16 H 1S -0.38149 0.20879 0.38817 0.00817 0.05956 41 17 S 1S 0.00435 0.00028 -0.00023 -0.00519 0.01852 42 1PX -0.00692 0.00199 -0.00719 -0.00425 -0.00576 43 1PY -0.00486 0.00054 -0.00228 -0.03606 -0.06203 44 1PZ -0.01782 -0.00046 -0.00940 -0.03308 -0.10414 45 1D 0 -0.18305 -0.03944 0.03562 -0.24172 0.47478 46 1D+1 0.09408 -0.02498 0.09585 0.30059 0.66808 47 1D-1 0.06490 0.04299 -0.00257 -0.42834 0.16266 48 1D+2 -0.06187 -0.03947 -0.00553 0.52266 -0.30822 49 1D-2 0.00748 -0.05236 0.03294 0.57781 0.22717 50 18 O 1S -0.00298 0.00005 -0.00126 0.00511 -0.00484 51 1PX 0.00818 0.00496 0.00568 -0.05632 0.01972 52 1PY -0.00908 -0.00576 0.00475 0.01628 0.03802 53 1PZ -0.03414 -0.01030 0.00342 0.05705 0.03460 54 19 O 1S -0.00288 -0.00184 -0.00283 -0.01497 -0.01350 55 1PX -0.04289 -0.00413 -0.00091 0.05263 -0.12011 56 1PY -0.01519 0.00495 -0.01146 -0.04940 -0.13477 57 1PZ -0.01753 -0.00512 -0.00630 -0.05035 -0.00898 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S -0.02691 0.00654 2 1PX 0.12059 0.00980 3 1PY -0.17716 0.00119 4 1PZ -0.01583 0.00064 5 2 C 1S -0.07369 -0.03948 6 1PX 0.02610 -0.02423 7 1PY 0.01267 -0.00177 8 1PZ 0.03222 0.04143 9 3 C 1S 0.00937 -0.00224 10 1PX -0.00267 0.00189 11 1PY 0.02587 0.00382 12 1PZ -0.02666 -0.01066 13 4 C 1S 0.00183 -0.00402 14 1PX -0.00248 0.00171 15 1PY -0.02700 -0.00297 16 1PZ 0.01704 0.00071 17 5 C 1S 0.05209 -0.02746 18 1PX 0.00780 -0.03131 19 1PY 0.02087 0.00338 20 1PZ -0.00421 0.02847 21 6 C 1S 0.01064 -0.00210 22 1PX -0.12367 -0.00008 23 1PY 0.03510 0.00226 24 1PZ -0.06154 -0.00324 25 7 H 1S 0.03153 0.00675 26 8 H 1S 0.01487 0.00618 27 9 H 1S -0.02271 0.00010 28 10 H 1S -0.02542 0.01386 29 11 C 1S -0.27161 -0.00066 30 1PX 0.08485 -0.00028 31 1PY -0.06367 0.00002 32 1PZ 0.02227 0.00079 33 12 C 1S 0.50614 -0.00074 34 1PX -0.12819 -0.00314 35 1PY 0.15226 0.00044 36 1PZ -0.01069 -0.00127 37 13 H 1S -0.36974 0.00160 38 14 H 1S -0.48813 -0.00164 39 15 H 1S 0.16717 0.00017 40 16 H 1S 0.29070 0.00036 41 17 S 1S -0.00298 -0.06903 42 1PX -0.00292 -0.04033 43 1PY 0.01648 -0.22335 44 1PZ 0.02918 0.10471 45 1D 0 -0.08906 0.07370 46 1D+1 -0.16758 -0.08502 47 1D-1 -0.04601 0.71639 48 1D+2 0.06922 0.47441 49 1D-2 -0.04520 0.16689 50 18 O 1S 0.00078 0.13330 51 1PX -0.00635 0.00681 52 1PY -0.00608 -0.30373 53 1PZ -0.00688 0.16192 54 19 O 1S 0.00293 -0.01706 55 1PX 0.03537 -0.05648 56 1PY 0.03008 -0.08043 57 1PZ -0.00099 -0.02621 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08586 2 1PX -0.00739 0.92592 3 1PY -0.00488 0.00833 0.95255 4 1PZ -0.00911 -0.02574 -0.00379 0.94797 5 2 C 1S 0.23762 0.37884 -0.11128 0.17446 1.13437 6 1PX -0.41780 -0.47875 0.19962 -0.32756 0.06424 7 1PY 0.12985 0.20471 0.03338 0.07800 0.03827 8 1PZ -0.18728 -0.29988 0.05189 0.00435 -0.01726 9 3 C 1S -0.00144 -0.00041 -0.00247 0.00412 0.23649 10 1PX -0.00856 -0.00687 0.03095 -0.02132 0.04854 11 1PY 0.00096 -0.00744 -0.01129 0.01337 0.41053 12 1PZ 0.00771 0.01643 0.00238 -0.00036 -0.17193 13 4 C 1S -0.01416 -0.00388 0.01032 -0.00229 -0.00258 14 1PX 0.04761 0.06436 -0.02671 0.03700 -0.01458 15 1PY -0.02037 -0.02079 0.01057 -0.01104 -0.00966 16 1PZ -0.01163 -0.03133 -0.00058 -0.00975 0.00294 17 5 C 1S -0.00991 0.01030 0.01058 0.00852 -0.03820 18 1PX 0.02218 0.00593 -0.02642 -0.01751 -0.02457 19 1PY -0.01771 0.02709 0.01546 0.02443 -0.01273 20 1PZ -0.01004 0.00621 0.00190 0.00673 -0.00723 21 6 C 1S 0.27932 -0.17068 -0.31958 -0.30145 -0.01489 22 1PX 0.16003 0.04113 -0.13441 -0.20972 -0.00568 23 1PY 0.32445 -0.17076 -0.22670 -0.38902 -0.01755 24 1PZ 0.30263 -0.23316 -0.36643 -0.13430 -0.01281 25 7 H 1S 0.00204 0.00205 0.00590 0.01064 0.53717 26 8 H 1S 0.02521 0.03735 -0.00739 0.00779 -0.01811 27 9 H 1S 0.00664 0.00371 -0.00630 0.00345 0.04376 28 10 H 1S 0.03595 -0.02151 -0.03491 -0.03590 0.01299 29 11 C 1S -0.01074 0.00627 0.00718 0.00751 0.01759 30 1PX -0.01533 0.00002 0.01898 0.00844 0.02146 31 1PY -0.02092 -0.00115 0.01630 0.00703 0.00260 32 1PZ -0.01399 0.00430 0.01530 0.01442 0.01308 33 12 C 1S 0.33657 -0.22185 0.42957 0.10600 -0.01576 34 1PX 0.23675 0.20752 0.46123 -0.23736 -0.03413 35 1PY -0.46204 0.45954 -0.26161 -0.39863 0.00247 36 1PZ -0.11374 -0.23620 -0.40099 0.55771 -0.00601 37 13 H 1S -0.00770 0.02321 -0.00228 0.00922 -0.01969 38 14 H 1S -0.01016 -0.01443 -0.00903 -0.01955 0.05277 39 15 H 1S 0.05440 -0.03092 -0.05054 -0.05003 -0.00842 40 16 H 1S -0.01685 0.01096 0.01565 0.01682 0.00498 41 17 S 1S 0.01137 0.00782 -0.01250 0.01803 0.06620 42 1PX -0.01273 -0.02770 0.00020 0.03988 -0.26113 43 1PY -0.00018 0.00950 0.01002 -0.01240 0.05931 44 1PZ -0.01769 -0.02781 0.01026 0.00120 0.26282 45 1D 0 -0.01342 -0.01968 0.00773 -0.00845 0.06093 46 1D+1 -0.00294 -0.01515 -0.00135 0.00567 -0.08327 47 1D-1 0.00761 0.01189 -0.00389 0.00226 -0.01310 48 1D+2 0.01243 0.02199 -0.00664 0.00180 0.02206 49 1D-2 -0.00568 -0.01198 0.00145 -0.00456 0.02220 50 18 O 1S -0.00443 -0.00525 0.00120 -0.00049 0.00809 51 1PX 0.01641 0.01442 -0.00983 -0.00006 0.09586 52 1PY 0.01950 0.01810 -0.01207 0.01158 -0.02863 53 1PZ -0.00207 -0.00339 -0.00133 -0.00082 -0.09199 54 19 O 1S -0.00983 -0.00928 0.00638 0.00234 0.01393 55 1PX 0.01245 0.02200 0.00064 -0.01099 0.01369 56 1PY -0.01483 -0.01881 0.00701 -0.00999 -0.02383 57 1PZ -0.02380 -0.01963 0.01384 0.00196 -0.02149 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.01680 1.06049 8 1PZ -0.02610 0.05201 1.13005 9 3 C 1S -0.03825 -0.43480 0.17208 1.10956 10 1PX 0.18107 -0.07854 -0.03882 0.02595 0.99174 11 1PY -0.07714 -0.59011 0.29128 -0.01528 -0.00322 12 1PZ -0.02250 0.25333 0.00312 0.07203 0.02382 13 4 C 1S 0.00259 0.01091 0.00671 0.31990 -0.18839 14 1PX -0.04842 0.03257 0.02851 0.18722 0.74420 15 1PY 0.01038 0.02189 -0.02243 0.34617 -0.33998 16 1PZ 0.02164 0.01310 0.00015 0.32021 -0.41168 17 5 C 1S -0.01040 0.01905 0.02172 0.00155 0.01792 18 1PX -0.07105 0.01127 0.03962 0.00325 0.01594 19 1PY -0.00577 -0.02390 0.02513 -0.00269 0.01593 20 1PZ 0.02726 0.02836 -0.04281 -0.00649 0.00475 21 6 C 1S 0.02663 -0.00128 0.01866 -0.01524 0.04212 22 1PX 0.01128 -0.01111 0.00269 -0.00748 0.04169 23 1PY 0.02783 0.00239 0.03107 0.00454 -0.05758 24 1PZ 0.02915 -0.00617 0.01404 -0.00964 -0.00617 25 7 H 1S 0.28842 0.54077 0.53669 -0.00379 -0.00382 26 8 H 1S 0.00111 0.02730 -0.01694 0.58186 0.22751 27 9 H 1S -0.00880 -0.07460 0.02997 -0.01641 0.00951 28 10 H 1S 0.00002 -0.00511 0.00084 0.03602 -0.02281 29 11 C 1S -0.03193 0.00851 -0.01430 0.00347 -0.00581 30 1PX -0.03652 0.01074 -0.01365 0.00721 -0.03094 31 1PY 0.00174 -0.00048 -0.00001 0.00150 -0.01320 32 1PZ -0.02559 0.00939 -0.01157 0.00116 0.02452 33 12 C 1S 0.01246 -0.01700 -0.00674 0.01429 0.01023 34 1PX 0.01566 -0.01375 0.03372 0.03192 0.00331 35 1PY -0.03721 0.00168 0.00748 0.00481 -0.02288 36 1PZ 0.02169 0.00450 -0.02943 -0.03547 0.01522 37 13 H 1S 0.02394 -0.00883 0.01032 0.00224 -0.00004 38 14 H 1S -0.07238 0.02998 -0.02768 -0.00349 -0.00616 39 15 H 1S 0.01351 -0.00259 0.00874 -0.00126 -0.00434 40 16 H 1S -0.00504 0.00049 -0.00485 -0.00121 0.01192 41 17 S 1S 0.10733 -0.01148 -0.14577 -0.00781 -0.03394 42 1PX -0.28319 0.03824 0.44860 -0.00681 -0.02672 43 1PY 0.09081 0.07780 -0.10601 -0.02456 -0.02322 44 1PZ 0.36913 -0.04001 -0.35053 0.00844 0.01312 45 1D 0 0.10869 -0.00660 -0.07615 -0.00105 0.01367 46 1D+1 -0.09437 0.01862 0.13978 0.00001 -0.01453 47 1D-1 -0.01933 0.04940 0.02001 -0.01751 -0.01077 48 1D+2 0.01043 0.00500 -0.05666 -0.00967 -0.01267 49 1D-2 0.03617 -0.02208 -0.03610 0.00535 0.00572 50 18 O 1S 0.01210 -0.01693 -0.00247 0.00987 0.01047 51 1PX 0.10909 -0.01780 -0.15973 -0.00093 0.02425 52 1PY -0.03976 0.01691 0.00698 -0.01764 -0.01575 53 1PZ -0.12045 -0.00541 0.12912 0.02406 0.01200 54 19 O 1S 0.03407 0.00736 -0.01844 -0.00546 -0.01822 55 1PX 0.01273 0.01008 -0.00829 0.00497 0.07079 56 1PY -0.02827 0.01493 0.06256 0.00100 0.03237 57 1PZ -0.02006 0.00528 0.04561 -0.02476 -0.07899 11 12 13 14 15 11 1PY 0.94888 12 1PZ -0.00449 1.04550 13 4 C 1S -0.34964 -0.31519 1.12912 14 1PX -0.34272 -0.40985 -0.01872 1.03394 15 1PY -0.18490 -0.24481 -0.06714 0.00362 1.07395 16 1PZ -0.29110 -0.08288 -0.01085 -0.01148 -0.01818 17 5 C 1S -0.00453 0.00184 0.23390 -0.08734 0.15155 18 1PX 0.00123 -0.01247 0.10696 0.12908 0.03961 19 1PY -0.00101 -0.02565 -0.15128 0.05662 -0.00010 20 1PZ 0.02133 0.02002 0.42365 -0.19598 0.22227 21 6 C 1S -0.01463 -0.00537 -0.01073 -0.00017 -0.00928 22 1PX -0.00607 -0.00965 -0.00985 0.00579 -0.01214 23 1PY 0.01065 0.01544 0.01213 0.01789 0.00635 24 1PZ -0.01345 0.00514 0.00424 -0.02749 0.02317 25 7 H 1S 0.00283 0.00489 0.03753 0.02536 0.03148 26 8 H 1S -0.13356 0.74384 -0.01598 -0.01192 -0.01500 27 9 H 1S 0.00245 0.01247 0.58245 -0.11018 -0.76095 28 10 H 1S -0.02902 -0.02834 -0.01965 0.00910 -0.01161 29 11 C 1S 0.00357 0.00017 0.01544 0.00214 0.00804 30 1PX 0.01018 0.00691 0.03699 -0.01089 0.01941 31 1PY 0.00390 0.00420 0.01325 -0.01941 0.01076 32 1PZ -0.00619 -0.01011 -0.02208 0.02772 -0.01538 33 12 C 1S 0.01857 -0.01299 0.00207 -0.01002 0.00280 34 1PX 0.04800 -0.01933 0.00439 -0.02213 0.00621 35 1PY 0.01429 0.00526 -0.00189 0.00493 -0.00270 36 1PZ -0.05988 0.01624 -0.00533 0.01383 -0.00474 37 13 H 1S 0.00303 -0.00237 -0.00086 -0.00532 0.00097 38 14 H 1S -0.00402 0.00533 -0.00112 0.01528 -0.00460 39 15 H 1S -0.00060 0.00193 0.00380 -0.00149 0.00344 40 16 H 1S -0.00268 -0.00299 -0.00674 -0.00129 -0.00454 41 17 S 1S -0.00066 0.01808 0.00045 -0.01199 0.00372 42 1PX 0.01769 0.00825 0.01457 0.08340 -0.01262 43 1PY -0.02536 0.03910 0.00785 -0.07308 0.01269 44 1PZ 0.00581 -0.00472 -0.00565 -0.08163 0.00883 45 1D 0 -0.00183 -0.00257 0.00566 -0.02721 0.00658 46 1D+1 0.00363 0.00835 0.00533 0.02234 -0.00240 47 1D-1 -0.02716 0.01852 0.00422 -0.00528 0.00621 48 1D+2 -0.00735 0.01353 0.00888 -0.02246 0.00645 49 1D-2 0.00623 -0.00689 -0.00646 -0.01048 -0.00081 50 18 O 1S 0.01018 -0.01196 -0.00217 0.00834 -0.00248 51 1PX -0.01653 -0.00771 -0.00442 -0.04122 0.00759 52 1PY -0.02160 0.01708 0.00398 -0.00538 0.00440 53 1PZ 0.02943 -0.02281 0.00006 0.05611 -0.00960 54 19 O 1S 0.00304 0.01283 0.00868 -0.03897 0.00580 55 1PX -0.02518 -0.03168 -0.01607 0.00708 0.00591 56 1PY 0.00208 -0.01095 0.03122 -0.01096 0.00902 57 1PZ 0.00357 0.04029 -0.06326 0.03375 -0.03054 16 17 18 19 20 16 1PZ 1.01317 17 5 C 1S -0.41272 1.10019 18 1PX -0.18845 -0.09158 0.81678 19 1PY 0.24467 -0.06474 -0.02171 0.97643 20 1PZ -0.56573 -0.01400 0.08202 0.07713 0.95004 21 6 C 1S 0.02199 0.24064 -0.26974 0.38218 0.03268 22 1PX 0.02617 0.26260 -0.16341 0.37861 0.00497 23 1PY -0.03260 -0.34735 0.38365 -0.40473 -0.05984 24 1PZ -0.00110 -0.04102 0.01533 -0.07589 0.10856 25 7 H 1S 0.02643 0.01372 0.00247 0.00161 0.00418 26 8 H 1S -0.01282 0.04393 0.01326 -0.02705 0.07542 27 9 H 1S 0.16539 -0.02252 -0.01324 0.00186 -0.01858 28 10 H 1S 0.02687 0.55243 -0.26439 -0.56355 -0.50950 29 11 C 1S -0.02544 -0.01917 0.00937 -0.00345 0.00856 30 1PX -0.05632 -0.01497 0.02498 -0.02294 -0.00646 31 1PY -0.01612 0.03500 0.00467 0.02056 -0.00010 32 1PZ 0.02691 -0.00845 -0.02008 -0.01743 0.00054 33 12 C 1S 0.00243 0.01741 -0.02266 0.02750 0.00434 34 1PX 0.00690 0.01000 -0.00800 0.01512 0.00113 35 1PY -0.00186 -0.02095 0.03498 -0.03114 -0.00518 36 1PZ -0.00456 -0.01034 0.00083 -0.01191 0.00103 37 13 H 1S 0.00250 -0.00750 0.00851 -0.01231 -0.00229 38 14 H 1S -0.00463 0.00485 -0.00095 0.00723 0.00049 39 15 H 1S -0.00533 -0.02087 0.01543 -0.02245 -0.00192 40 16 H 1S 0.01275 0.05585 -0.04936 0.06357 0.00037 41 17 S 1S -0.00239 0.04105 0.07612 0.02241 -0.04562 42 1PX -0.03382 -0.00562 0.05048 0.03882 -0.01300 43 1PY 0.00028 -0.03730 -0.00771 0.00366 0.01968 44 1PZ 0.03638 -0.01320 0.04222 0.03479 0.00334 45 1D 0 -0.00349 -0.01049 -0.01559 -0.00464 0.00609 46 1D+1 -0.01022 0.00698 0.01097 0.00872 -0.00547 47 1D-1 -0.00711 -0.00614 -0.03282 -0.01842 0.01013 48 1D+2 -0.01295 0.00748 0.03383 0.01885 -0.01118 49 1D-2 0.01046 0.00234 -0.01111 -0.00575 0.00340 50 18 O 1S 0.00432 0.00094 -0.00192 0.00104 0.00244 51 1PX 0.01505 -0.00189 -0.03653 -0.01848 0.01055 52 1PY -0.01426 -0.00001 -0.02369 -0.01246 -0.00434 53 1PZ -0.01319 -0.01170 -0.05185 -0.02177 0.01644 54 19 O 1S -0.00552 0.07381 0.24945 0.09529 -0.10660 55 1PX 0.01477 -0.32778 -0.55012 -0.28007 0.30245 56 1PY -0.03927 -0.08624 -0.19591 0.07716 0.06375 57 1PZ 0.07994 0.17585 0.36443 0.12148 -0.01430 21 22 23 24 25 21 6 C 1S 1.10902 22 1PX 0.02339 0.97873 23 1PY -0.01161 0.00458 0.97778 24 1PZ 0.00961 -0.00789 -0.00833 0.98159 25 7 H 1S 0.03865 0.01967 0.03720 0.03230 0.82108 26 8 H 1S 0.00303 0.00070 -0.00183 0.00430 -0.01278 27 9 H 1S 0.02750 0.02895 -0.03024 -0.00818 -0.00972 28 10 H 1S -0.01624 -0.02105 0.02164 -0.00322 0.00806 29 11 C 1S 0.33601 -0.42335 0.04176 -0.25458 -0.00522 30 1PX 0.44965 -0.18819 0.23185 -0.62752 -0.00488 31 1PY -0.04001 0.22887 0.29772 -0.24496 -0.00044 32 1PZ 0.27462 -0.62812 -0.23886 0.39341 -0.00580 33 12 C 1S -0.01144 -0.00226 -0.01331 -0.00976 -0.01016 34 1PX 0.00698 0.00413 0.00157 -0.00147 0.00133 35 1PY 0.02213 0.01788 0.02120 0.02090 0.01412 36 1PZ 0.01897 0.00990 0.00632 0.01789 0.00080 37 13 H 1S 0.05397 0.02329 0.05605 0.04917 0.01718 38 14 H 1S -0.01609 -0.00651 -0.01908 -0.01536 0.00721 39 15 H 1S -0.00921 0.01596 -0.01457 -0.00289 0.00852 40 16 H 1S -0.00581 0.00644 0.01558 0.01043 -0.00231 41 17 S 1S -0.00842 -0.00363 0.01235 -0.00261 -0.00069 42 1PX 0.02588 0.01863 -0.03118 0.00368 0.03154 43 1PY -0.00677 -0.01820 0.00495 0.01077 0.02445 44 1PZ 0.00262 -0.01352 -0.02414 0.01648 0.01815 45 1D 0 -0.00215 -0.00503 -0.00016 0.00387 0.01338 46 1D+1 0.00087 0.00211 0.00822 0.00119 0.01557 47 1D-1 -0.00549 -0.00302 0.01187 -0.00185 0.02341 48 1D+2 -0.00868 -0.00714 0.01165 0.00075 -0.01251 49 1D-2 -0.00889 -0.00825 0.00892 0.00071 -0.00616 50 18 O 1S 0.00331 0.00318 -0.00617 0.00054 -0.00027 51 1PX -0.01190 -0.01240 0.01341 0.00009 -0.01670 52 1PY -0.01180 -0.00787 0.02310 -0.00370 -0.01322 53 1PZ 0.00688 0.01015 -0.00449 -0.00264 -0.01417 54 19 O 1S 0.01043 -0.00283 -0.02815 0.01215 0.01126 55 1PX 0.04710 0.02907 -0.05653 0.00398 0.01004 56 1PY -0.05067 -0.02411 0.06310 -0.00666 0.03388 57 1PZ 0.00135 -0.00468 -0.00996 0.00419 0.03233 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S -0.00795 0.83581 28 10 H 1S -0.01429 -0.00729 0.85108 29 11 C 1S 0.00388 -0.00294 -0.00866 1.12114 30 1PX 0.00720 -0.00905 -0.00729 -0.05941 1.03337 31 1PY 0.00211 -0.00203 -0.00647 0.00404 -0.02610 32 1PZ -0.00278 0.00509 -0.00341 -0.03468 -0.00162 33 12 C 1S -0.00294 0.00373 -0.00670 -0.01604 0.00646 34 1PX -0.01198 0.00583 -0.00294 0.01399 -0.06995 35 1PY -0.00276 -0.00042 0.00811 0.00117 -0.04840 36 1PZ 0.01221 -0.00640 0.00494 0.00796 0.08418 37 13 H 1S -0.00204 -0.00003 0.00924 0.00639 -0.00327 38 14 H 1S 0.00587 0.00060 -0.00337 0.00023 0.00083 39 15 H 1S 0.00020 -0.00255 0.01900 0.55701 -0.23380 40 16 H 1S -0.00037 0.00679 0.00194 0.55401 -0.47804 41 17 S 1S 0.01434 0.00474 0.01533 0.00482 0.00162 42 1PX -0.02801 0.00020 -0.07029 -0.00286 -0.01165 43 1PY 0.01579 -0.00772 -0.05165 0.00214 0.00034 44 1PZ 0.02215 0.01005 -0.05249 0.00190 -0.00286 45 1D 0 0.00560 -0.00153 -0.00840 -0.00070 -0.00075 46 1D+1 -0.00497 -0.00023 -0.00001 -0.00044 -0.00252 47 1D-1 0.00601 -0.00731 0.01732 -0.00013 0.00361 48 1D+2 0.00855 -0.00140 -0.01797 0.00328 -0.00030 49 1D-2 0.00004 0.00183 0.02073 -0.00004 0.00094 50 18 O 1S -0.00314 0.00255 0.00209 -0.00077 -0.00084 51 1PX 0.01208 -0.00213 0.02892 0.00032 0.00934 52 1PY 0.00574 -0.00601 0.02286 0.00110 0.00693 53 1PZ -0.01722 0.00030 0.02359 -0.00376 0.00183 54 19 O 1S 0.00620 0.01037 -0.01084 0.00489 -0.00635 55 1PX -0.00415 -0.02733 0.01468 -0.01922 0.02856 56 1PY 0.00087 -0.00597 -0.00432 0.00080 -0.01005 57 1PZ -0.00244 0.03004 -0.00398 0.01148 -0.01099 31 32 33 34 35 31 1PY 1.12303 32 1PZ 0.05310 1.03425 33 12 C 1S -0.01295 -0.00583 1.12038 34 1PX -0.04124 0.09154 -0.03168 1.10700 35 1PY -0.05210 0.07934 0.05604 0.02073 1.04192 36 1PZ 0.08745 -0.13295 0.01804 0.05280 0.01403 37 13 H 1S 0.00366 0.00132 0.55683 0.32754 0.52079 38 14 H 1S 0.00707 0.00785 0.55475 -0.69478 0.21467 39 15 H 1S -0.58169 -0.51021 0.00571 -0.00527 0.00200 40 16 H 1S 0.64879 0.06852 0.00114 -0.00581 -0.00734 41 17 S 1S -0.00584 0.01130 0.00322 -0.00049 -0.00475 42 1PX -0.00285 0.00204 -0.01257 0.04424 0.05174 43 1PY -0.00510 0.00407 0.00124 -0.01275 -0.01335 44 1PZ -0.00494 0.00549 0.01593 -0.02511 -0.05221 45 1D 0 -0.00016 -0.00062 0.00479 -0.00728 -0.01568 46 1D+1 -0.00232 0.00224 -0.00365 0.00894 0.00991 47 1D-1 0.00231 -0.00350 -0.00457 -0.00022 0.00788 48 1D+2 -0.00517 0.00786 -0.00181 -0.00057 0.00591 49 1D-2 -0.00020 0.00021 0.00260 -0.00441 -0.00787 50 18 O 1S 0.00099 -0.00123 0.00123 -0.00099 -0.00423 51 1PX 0.00659 -0.00975 0.00321 -0.01033 -0.00859 52 1PY 0.00299 -0.00416 -0.00503 0.00784 0.01782 53 1PZ 0.00774 -0.01155 -0.00521 0.00975 0.01577 54 19 O 1S -0.01181 0.01921 0.00336 -0.00055 -0.00821 55 1PX 0.04967 -0.08576 0.00010 -0.00061 0.00090 56 1PY -0.00996 0.01821 -0.00295 -0.00369 -0.00162 57 1PZ -0.02399 0.03865 0.00330 0.00553 -0.00477 36 37 38 39 40 36 1PZ 1.09081 37 13 H 1S 0.52326 0.83919 38 14 H 1S -0.35152 0.00719 0.83723 39 15 H 1S -0.00140 0.00691 -0.00187 0.84308 40 16 H 1S -0.00624 -0.00226 0.03325 0.00362 0.83930 41 17 S 1S 0.00272 0.00012 0.00183 0.00049 -0.00253 42 1PX -0.07104 -0.00468 0.00349 -0.00065 0.00535 43 1PY 0.01788 0.00010 -0.00024 0.00136 -0.00363 44 1PZ 0.05340 0.00161 -0.00852 -0.00032 -0.00037 45 1D 0 0.01666 0.00127 -0.00426 0.00037 -0.00066 46 1D+1 -0.01260 0.00020 -0.00067 0.00141 -0.00097 47 1D-1 -0.00600 -0.00097 0.00320 0.00056 -0.00128 48 1D+2 -0.00354 -0.00053 0.00313 0.00089 -0.00266 49 1D-2 0.00995 0.00135 -0.00282 0.00068 -0.00185 50 18 O 1S 0.00336 0.00036 -0.00096 -0.00037 0.00117 51 1PX 0.01504 0.00053 -0.00016 0.00022 -0.00252 52 1PY -0.01726 0.00005 0.00483 0.00095 -0.00302 53 1PZ -0.01749 0.00053 0.00145 -0.00066 0.00288 54 19 O 1S 0.00393 -0.00078 -0.00167 -0.00015 0.00081 55 1PX -0.00099 -0.00085 0.00321 -0.00598 0.01421 56 1PY 0.00551 0.00157 -0.00366 0.00453 -0.00893 57 1PZ -0.00480 -0.00118 -0.00333 0.00147 -0.00331 41 42 43 44 45 41 17 S 1S 1.85370 42 1PX 0.28158 1.03371 43 1PY -0.14138 -0.12086 0.76810 44 1PZ 0.10233 -0.00621 0.00758 0.80303 45 1D 0 0.00509 -0.02899 -0.01666 0.01681 0.06488 46 1D+1 0.04025 0.03668 -0.04953 -0.07979 -0.03000 47 1D-1 0.02967 0.01881 -0.12654 0.07386 -0.02661 48 1D+2 0.07206 0.05993 -0.10674 0.07593 0.04727 49 1D-2 -0.07059 -0.04441 -0.01102 -0.03304 -0.01340 50 18 O 1S 0.07824 -0.02258 0.30736 -0.18187 -0.01115 51 1PX -0.09578 0.42985 0.09434 0.00637 0.01734 52 1PY -0.20394 0.20797 -0.43347 0.58279 -0.09359 53 1PZ 0.10859 -0.05020 0.55690 0.17675 -0.25912 54 19 O 1S 0.00611 -0.13880 -0.15331 -0.13767 -0.00788 55 1PX 0.06749 -0.02368 -0.27328 -0.14197 -0.03643 56 1PY 0.15446 -0.40263 -0.18183 -0.36174 -0.02578 57 1PZ 0.03077 -0.31237 -0.32204 -0.06175 -0.13142 46 47 48 49 50 46 1D+1 0.05177 47 1D-1 0.02403 0.06994 48 1D+2 -0.00171 0.01427 0.08304 49 1D-2 -0.02969 0.00946 -0.03482 0.09435 50 18 O 1S -0.00056 -0.05278 -0.05340 0.00355 1.88300 51 1PX -0.18199 -0.02014 -0.05847 0.32997 -0.00451 52 1PY 0.05544 0.26123 0.09397 0.00552 0.23643 53 1PZ 0.06764 0.06778 -0.25040 0.04667 -0.13566 54 19 O 1S 0.00180 0.03890 -0.04079 0.03545 0.01446 55 1PX -0.00986 0.04718 -0.13540 0.02900 0.03206 56 1PY 0.08902 0.15117 0.02851 0.15867 -0.02765 57 1PZ -0.00153 0.00295 -0.15002 0.16010 0.05289 51 52 53 54 55 51 1PX 1.73934 52 1PY -0.06486 1.41170 53 1PZ -0.00819 0.15229 1.61867 54 19 O 1S 0.06468 0.03686 0.08436 1.88038 55 1PX -0.00096 -0.01458 0.07195 0.11773 1.42523 56 1PY 0.16024 0.18939 0.06939 -0.07160 -0.21878 57 1PZ 0.12494 -0.00910 0.10336 -0.18003 0.14539 56 57 56 1PY 1.61762 57 1PZ -0.12681 1.64917 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08586 2 1PX 0.00000 0.92592 3 1PY 0.00000 0.00000 0.95255 4 1PZ 0.00000 0.00000 0.00000 0.94797 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13437 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.00000 1.06049 8 1PZ 0.00000 0.00000 1.13005 9 3 C 1S 0.00000 0.00000 0.00000 1.10956 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99174 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94888 12 1PZ 0.00000 1.04550 13 4 C 1S 0.00000 0.00000 1.12912 14 1PX 0.00000 0.00000 0.00000 1.03394 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07395 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01317 17 5 C 1S 0.00000 1.10019 18 1PX 0.00000 0.00000 0.81678 19 1PY 0.00000 0.00000 0.00000 0.97643 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95004 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10902 22 1PX 0.00000 0.97873 23 1PY 0.00000 0.00000 0.97778 24 1PZ 0.00000 0.00000 0.00000 0.98159 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82108 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S 0.00000 0.83581 28 10 H 1S 0.00000 0.00000 0.85108 29 11 C 1S 0.00000 0.00000 0.00000 1.12114 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03337 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.12303 32 1PZ 0.00000 1.03425 33 12 C 1S 0.00000 0.00000 1.12038 34 1PX 0.00000 0.00000 0.00000 1.10700 35 1PY 0.00000 0.00000 0.00000 0.00000 1.04192 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.09081 37 13 H 1S 0.00000 0.83919 38 14 H 1S 0.00000 0.00000 0.83723 39 15 H 1S 0.00000 0.00000 0.00000 0.84308 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83930 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 1.85370 42 1PX 0.00000 1.03371 43 1PY 0.00000 0.00000 0.76810 44 1PZ 0.00000 0.00000 0.00000 0.80303 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.06488 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 0.05177 47 1D-1 0.00000 0.06994 48 1D+2 0.00000 0.00000 0.08304 49 1D-2 0.00000 0.00000 0.00000 0.09435 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88300 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 1.73934 52 1PY 0.00000 1.41170 53 1PZ 0.00000 0.00000 1.61867 54 19 O 1S 0.00000 0.00000 0.00000 1.88038 55 1PX 0.00000 0.00000 0.00000 0.00000 1.42523 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 1.61762 57 1PZ 0.00000 1.64917 Gross orbital populations: 1 1 1 C 1S 1.08586 2 1PX 0.92592 3 1PY 0.95255 4 1PZ 0.94797 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.10956 10 1PX 0.99174 11 1PY 0.94888 12 1PZ 1.04550 13 4 C 1S 1.12912 14 1PX 1.03394 15 1PY 1.07395 16 1PZ 1.01317 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.10902 22 1PX 0.97873 23 1PY 0.97778 24 1PZ 0.98159 25 7 H 1S 0.82108 26 8 H 1S 0.85033 27 9 H 1S 0.83581 28 10 H 1S 0.85108 29 11 C 1S 1.12114 30 1PX 1.03337 31 1PY 1.12303 32 1PZ 1.03425 33 12 C 1S 1.12038 34 1PX 1.10700 35 1PY 1.04192 36 1PZ 1.09081 37 13 H 1S 0.83919 38 14 H 1S 0.83723 39 15 H 1S 0.84308 40 16 H 1S 0.83930 41 17 S 1S 1.85370 42 1PX 1.03371 43 1PY 0.76810 44 1PZ 0.80303 45 1D 0 0.06488 46 1D+1 0.05177 47 1D-1 0.06994 48 1D+2 0.08304 49 1D-2 0.09435 50 18 O 1S 1.88300 51 1PX 1.73934 52 1PY 1.41170 53 1PZ 1.61867 54 19 O 1S 1.88038 55 1PX 1.42523 56 1PY 1.61762 57 1PZ 1.64917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.912294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.095680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250173 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047123 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821077 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835805 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360114 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843083 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839298 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652713 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572395 Mulliken charges: 1 1 C 0.087706 2 C -0.414659 3 C -0.095680 4 C -0.250173 5 C 0.156561 6 C -0.047123 7 H 0.178923 8 H 0.149671 9 H 0.164195 10 H 0.148924 11 C -0.311786 12 C -0.360114 13 H 0.160813 14 H 0.162771 15 H 0.156917 16 H 0.160702 17 S 1.177460 18 O -0.652713 19 O -0.572395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087706 2 C -0.235736 3 C 0.053991 4 C -0.085979 5 C 0.305485 6 C -0.047123 11 C 0.005833 12 C -0.036530 17 S 1.177460 18 O -0.652713 19 O -0.572395 APT charges: 1 1 C 0.177798 2 C -0.547229 3 C -0.051667 4 C -0.365460 5 C 0.368577 6 C -0.046814 7 H 0.170822 8 H 0.173206 9 H 0.202666 10 H 0.104675 11 C -0.393365 12 C -0.468797 13 H 0.205941 14 H 0.175469 15 H 0.202104 16 H 0.170109 17 S 1.409616 18 O -0.714674 19 O -0.772970 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177798 2 C -0.376408 3 C 0.121540 4 C -0.162794 5 C 0.473252 6 C -0.046814 11 C -0.021153 12 C -0.087386 17 S 1.409616 18 O -0.714674 19 O -0.772970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268341674D+02 E-N=-6.337255073792D+02 KE=-3.453672814797D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173107 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142668 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230015 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213126 45 V 0.202662 -0.185796 46 V 0.203841 -0.172922 47 V 0.204274 -0.195068 48 V 0.206949 -0.169116 49 V 0.209804 -0.164203 50 V 0.211839 -0.215105 51 V 0.213486 -0.223919 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246402 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672814797D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5156 -0.7604 -0.0918 0.1474 0.2630 0.7310 Low frequencies --- 55.6703 111.0945 177.5277 Diagonal vibrational polarizability: 31.2514088 11.5906404 24.4037553 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 -- 55.6703 111.0945 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 2 6 -0.04 -0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.03 -0.04 -0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 4 6 0.02 -0.03 -0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 5 6 0.01 0.02 -0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 -0.06 -0.04 0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 7 1 -0.07 -0.04 0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 8 1 -0.06 -0.06 -0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 9 1 0.04 -0.04 -0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 10 1 0.04 0.03 -0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 11 6 -0.19 -0.16 0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 6 0.11 0.10 -0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 13 1 0.16 0.15 -0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 14 1 0.16 0.14 -0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 15 1 -0.24 -0.21 0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 16 1 -0.26 -0.23 0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 17 16 0.02 0.00 0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 8 0.12 0.05 0.12 -0.41 0.07 0.02 0.09 0.12 0.21 19 8 -0.02 0.09 -0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 4 5 6 A A A Frequencies -- 226.3985 293.3062 302.7520 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 0.03 0.10 -0.04 0.00 -0.05 0.00 2 6 -0.11 0.01 0.13 0.00 0.10 0.00 0.00 -0.01 -0.01 3 6 0.10 -0.08 -0.02 0.02 0.12 0.01 0.13 -0.06 -0.07 4 6 0.22 -0.06 -0.10 0.20 0.10 -0.07 -0.02 -0.05 0.00 5 6 0.02 0.04 -0.02 0.06 0.05 -0.07 -0.05 -0.03 0.01 6 6 -0.04 0.00 0.08 0.10 0.08 -0.04 -0.03 -0.03 -0.01 7 1 -0.17 -0.03 0.20 0.05 0.16 -0.08 -0.05 -0.02 0.03 8 1 0.21 -0.15 -0.07 -0.03 0.12 0.03 0.32 -0.10 -0.13 9 1 0.46 -0.13 -0.23 0.40 0.06 -0.11 -0.01 -0.05 0.01 10 1 -0.01 0.07 -0.04 -0.07 0.02 0.03 -0.01 -0.01 -0.03 11 6 0.04 0.09 -0.04 0.00 0.12 0.12 -0.06 0.22 0.09 12 6 -0.01 0.08 -0.09 -0.18 0.01 -0.07 -0.13 -0.08 -0.15 13 1 -0.02 0.13 -0.13 -0.38 0.08 -0.04 -0.28 0.04 -0.20 14 1 0.06 0.11 -0.21 -0.20 -0.16 -0.16 -0.14 -0.24 -0.26 15 1 0.10 0.15 -0.14 -0.14 0.16 0.15 -0.27 0.37 0.03 16 1 0.05 0.10 -0.03 0.04 0.14 0.26 0.10 0.35 0.25 17 16 -0.04 0.02 0.19 0.02 -0.19 0.03 0.01 0.05 -0.01 18 8 -0.01 -0.27 -0.31 -0.24 -0.09 0.22 0.07 0.05 -0.01 19 8 -0.07 0.15 -0.07 0.04 -0.08 -0.17 0.06 -0.09 0.15 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.05 0.11 -0.13 -0.11 0.05 0.08 0.13 2 6 -0.04 0.04 -0.06 0.17 -0.01 -0.06 0.06 -0.02 0.06 3 6 0.23 0.00 -0.13 0.13 0.02 0.02 0.06 -0.08 -0.05 4 6 0.02 0.03 -0.05 -0.16 0.11 0.10 -0.13 0.00 -0.02 5 6 -0.09 0.06 -0.01 -0.05 0.03 0.03 -0.03 0.08 0.00 6 6 -0.09 0.08 -0.07 -0.11 -0.06 -0.06 0.05 0.11 0.10 7 1 -0.11 0.06 -0.04 0.03 0.06 -0.04 0.13 -0.10 0.09 8 1 0.60 -0.06 -0.26 0.20 0.02 -0.01 0.18 -0.18 -0.10 9 1 0.13 0.01 -0.07 -0.51 0.18 0.21 -0.30 0.02 -0.03 10 1 -0.09 0.07 -0.02 0.11 -0.05 0.03 -0.09 0.14 -0.04 11 6 -0.09 -0.10 -0.10 -0.10 0.02 -0.08 0.10 -0.12 0.00 12 6 0.05 0.08 0.09 0.02 -0.19 -0.07 -0.14 0.05 -0.08 13 1 0.19 -0.03 0.14 0.01 -0.11 -0.15 -0.37 0.22 -0.13 14 1 0.06 0.24 0.19 -0.06 -0.32 0.00 -0.13 -0.20 -0.27 15 1 0.02 -0.21 -0.05 -0.17 0.01 -0.03 0.35 -0.25 0.01 16 1 -0.20 -0.18 -0.20 0.00 0.10 -0.14 -0.10 -0.27 -0.14 17 16 0.01 -0.03 0.05 0.19 -0.01 0.10 0.02 -0.02 -0.03 18 8 -0.04 -0.02 0.07 -0.19 -0.07 0.02 0.00 0.00 0.00 19 8 0.04 -0.10 0.13 -0.16 0.26 -0.04 -0.02 0.01 0.00 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 2 6 0.02 0.00 0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 0.09 -0.03 0.02 0.12 0.05 0.02 0.00 -0.05 0.21 4 6 -0.03 0.03 0.04 -0.11 0.17 0.02 0.09 0.08 0.03 5 6 -0.01 -0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.15 0.08 -0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 7 1 -0.04 -0.02 0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 8 1 0.24 -0.09 -0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 9 1 -0.11 0.04 0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 10 1 -0.05 -0.09 0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 11 6 0.01 -0.03 0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 6 0.01 -0.07 0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 13 1 -0.28 -0.29 0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 14 1 0.18 0.05 -0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 15 1 -0.23 -0.23 0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 16 1 0.12 0.06 -0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 17 16 -0.13 0.03 0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 8 0.05 -0.01 -0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 19 8 -0.07 0.00 -0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 13 14 15 A A A Frequencies -- 562.0277 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 0.00 0.00 -0.05 0.06 -0.03 -0.03 0.05 2 6 0.14 0.06 0.07 0.04 0.10 0.02 -0.02 0.00 0.04 3 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 0.02 0.00 0.02 4 6 0.07 0.08 -0.11 0.00 0.03 -0.07 -0.02 0.06 -0.02 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 0.02 0.03 -0.03 6 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 -0.05 -0.03 0.04 7 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 0.02 0.02 8 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 0.02 -0.05 0.01 9 1 0.32 0.02 -0.19 0.08 0.04 0.01 -0.11 0.07 -0.03 10 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 0.05 0.04 -0.05 11 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 -0.01 0.00 -0.01 12 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 0.01 0.00 0.00 13 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 0.07 0.05 -0.10 14 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 -0.02 -0.02 0.04 15 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 -0.34 -0.29 0.47 16 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 0.34 0.32 -0.54 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 0.06 -0.01 -0.03 16 17 18 A A A Frequencies -- 630.4327 698.0355 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 2 6 0.07 -0.04 -0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 -0.02 -0.02 0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 4 6 0.04 0.00 0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 5 6 -0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.09 0.06 0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 7 1 0.04 -0.06 0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 8 1 -0.25 0.07 0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 9 1 0.07 -0.02 -0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 10 1 -0.47 -0.05 0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 11 6 -0.06 0.01 -0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 12 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 -0.02 13 1 -0.24 -0.05 0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 14 1 0.16 0.04 -0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 15 1 0.05 -0.09 0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 16 1 -0.12 -0.03 -0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 17 16 0.12 0.15 0.12 0.12 0.01 -0.05 0.01 0.01 0.02 18 8 0.00 0.09 -0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 19 8 -0.10 -0.37 -0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 4 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 7 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 8 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 9 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 10 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 11 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 12 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 13 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 14 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 15 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 16 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2910 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 4 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 6 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 7 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 8 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 9 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 10 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 13 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 14 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 15 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 16 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 25 26 27 A A A Frequencies -- 1029.6130 1035.9536 1042.0022 Red. masses -- 1.3837 3.1412 1.4158 Frc consts -- 0.8642 1.9862 0.9057 IR Inten -- 15.1393 66.3666 132.8066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 5 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 7 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 8 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 9 1 0.01 -0.01 -0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 10 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 11 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 13 1 -0.34 -0.28 0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 14 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 15 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 16 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 17 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 28 29 30 A A A Frequencies -- 1060.8692 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5108 138.7828 118.8283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.01 0.03 0.00 0.00 -0.03 2 6 0.01 -0.09 -0.03 0.02 -0.06 -0.02 -0.06 0.06 0.04 3 6 -0.03 0.04 -0.09 -0.01 0.04 0.01 0.03 -0.04 0.03 4 6 0.01 0.12 -0.10 0.01 -0.03 0.08 -0.01 -0.04 -0.01 5 6 0.01 -0.02 0.15 0.01 0.01 -0.12 -0.03 -0.02 0.02 6 6 0.00 -0.02 0.00 -0.01 0.03 0.02 0.01 -0.01 -0.01 7 1 -0.05 -0.35 0.27 -0.24 -0.34 0.42 0.45 0.43 -0.64 8 1 -0.08 -0.27 -0.13 0.16 0.39 0.03 -0.11 -0.17 0.04 9 1 0.00 0.13 -0.01 0.14 0.02 0.32 -0.11 -0.06 -0.20 10 1 0.02 -0.44 0.60 -0.10 0.26 -0.33 -0.11 0.02 0.03 11 6 0.01 0.03 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.01 12 6 0.00 0.01 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.03 13 1 -0.02 -0.03 0.04 0.10 -0.09 0.00 0.01 0.08 -0.08 14 1 -0.03 0.00 0.04 0.00 0.13 0.05 0.05 -0.06 -0.09 15 1 0.01 -0.08 0.10 -0.10 0.08 -0.08 0.05 -0.01 -0.01 16 1 -0.10 -0.07 0.06 0.11 0.07 0.01 -0.02 -0.01 -0.03 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 0.01 0.09 -0.04 18 8 0.00 -0.10 0.05 0.01 -0.17 0.10 0.00 -0.15 0.09 19 8 0.03 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 1118.4907 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4604 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3551 3.5693 6.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 7 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 8 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 9 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 10 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 13 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 14 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 15 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 16 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 1198.6419 1225.2983 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4607 13.9250 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 4 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 7 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 8 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 9 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 10 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 13 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 14 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 15 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 16 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1311.3356 1312.7009 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1644 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 -0.04 0.03 -0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 0.03 -0.03 0.02 3 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 0.01 -0.01 4 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 -0.01 0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 -0.06 0.20 0.08 0.04 -0.02 0.01 7 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 -0.05 0.07 -0.04 8 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 0.01 0.03 0.00 9 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 -0.01 0.00 0.00 10 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 0.06 -0.04 0.02 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.04 0.00 0.03 12 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.05 0.01 13 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 0.39 -0.27 0.10 14 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 -0.05 -0.43 -0.28 15 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 -0.38 0.29 -0.08 16 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 -0.28 -0.23 -0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8160 1736.9561 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 7 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 8 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 9 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 10 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 13 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 14 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 15 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 16 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 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 -0.01 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4505 2705.5046 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9288 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 9 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 10 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 13 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 14 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 15 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 16 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8731 75.9152 100.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 8 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 10 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 11 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 13 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 14 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 15 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 16 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2773.0166 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4837 124.1997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.04 -0.04 0.00 0.01 0.01 -0.02 -0.03 -0.03 8 1 -0.13 0.07 -0.42 -0.01 0.00 -0.03 -0.02 0.01 -0.05 9 1 0.13 0.85 -0.17 0.01 0.06 -0.01 0.01 0.07 -0.01 10 1 0.02 0.04 0.04 0.01 0.02 0.02 0.01 0.01 0.01 11 6 0.01 0.00 0.00 -0.05 0.00 -0.03 -0.02 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.05 0.01 13 1 0.01 0.02 0.02 0.12 0.22 0.21 -0.24 -0.44 -0.42 14 1 -0.03 0.01 -0.02 -0.25 0.09 -0.12 0.52 -0.18 0.25 15 1 -0.02 -0.05 -0.05 0.21 0.46 0.42 0.10 0.22 0.20 16 1 -0.05 0.06 0.00 0.37 -0.48 -0.04 0.19 -0.24 -0.02 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692451611.196481862.17663 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143948D-45 -45.841793 -105.554629 Total V=0 0.104883D+17 16.020703 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299958 Vib (Bot) 1 0.371119D+01 0.569514 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137741 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445677 Vib (V=0) 2 0.240977D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408522 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008715 0.000005704 -0.000013586 2 6 -0.000001906 -0.000008608 0.000015846 3 6 0.000003622 0.000006918 0.000001617 4 6 0.000001573 0.000006402 -0.000008068 5 6 -0.000015783 -0.000003794 0.000016839 6 6 -0.000002518 0.000003415 0.000001018 7 1 -0.000002390 -0.000000545 0.000000819 8 1 -0.000000856 -0.000000529 -0.000000486 9 1 0.000000979 -0.000003440 0.000001090 10 1 -0.000000799 -0.000001394 -0.000002748 11 6 -0.000002572 -0.000000406 0.000005106 12 6 0.000003904 -0.000002379 -0.000001042 13 1 -0.000001505 -0.000001308 0.000001404 14 1 -0.000000728 -0.000000681 0.000000263 15 1 0.000000909 0.000000002 -0.000000061 16 1 0.000003277 0.000001196 -0.000002028 17 16 0.000001313 -0.000027978 -0.000014362 18 8 0.000002788 0.000025777 -0.000002056 19 8 0.000019408 0.000001647 0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027978 RMS 0.000007856 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024803 RMS 0.000003968 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014828 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 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R2 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R3 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R4 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R8 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R9 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R10 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R11 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R15 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R16 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R17 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R18 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A2 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A3 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A6 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A7 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A8 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A11 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A12 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A13 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A14 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A15 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A18 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A19 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A20 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A23 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A24 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A25 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A26 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A27 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A28 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A29 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A30 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A31 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A32 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A33 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 A34 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 D1 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D2 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D3 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D4 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D5 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D6 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D7 -0.00241 0.00000 0.00000 0.00014 0.00014 -0.00227 D8 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D9 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D10 -0.01076 0.00000 0.00000 0.00030 0.00030 -0.01046 D11 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D12 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D13 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D14 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D15 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D16 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D17 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D18 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D19 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D20 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D21 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D22 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D23 2.94217 0.00000 0.00000 0.00008 0.00008 2.94225 D24 0.93816 0.00000 0.00000 -0.00009 -0.00009 0.93807 D25 -1.19477 0.00000 0.00000 0.00012 0.00012 -1.19465 D26 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D27 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D28 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D29 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D30 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D31 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D32 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D33 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D34 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D35 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D36 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D37 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D38 -2.26452 0.00000 0.00000 -0.00021 -0.00021 -2.26472 D39 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D40 -0.00183 0.00000 0.00000 -0.00010 -0.00010 -0.00193 D41 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D42 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D43 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D44 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D45 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D46 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D47 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D48 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D49 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88207 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000536 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.508882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5099 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4844 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4929 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3426 -DE/DX = 0.0 ! ! R8 R(3,8) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5145 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0795 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5267 -DE/DX = 0.0 ! ! R12 R(5,10) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,19) 1.444 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3333 -DE/DX = 0.0 ! ! R15 R(11,15) 1.0811 -DE/DX = 0.0 ! ! R16 R(11,16) 1.082 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0799 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0807 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4559 -DE/DX = 0.0 ! ! R20 R(17,19) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3586 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.6044 -DE/DX = 0.0 ! ! A3 A(6,1,12) 125.0336 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,7) 113.0138 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.0188 -DE/DX = 0.0 ! ! A7 A(3,2,7) 113.9799 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.8221 -DE/DX = 0.0 ! ! A9 A(7,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.1033 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.6726 -DE/DX = 0.0 ! ! A12 A(4,3,8) 125.2231 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.9744 -DE/DX = 0.0 ! ! A14 A(3,4,9) 125.9837 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.0238 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,10) 114.714 -DE/DX = 0.0 ! ! A18 A(4,5,19) 106.7967 -DE/DX = 0.0 ! ! A19 A(6,5,10) 114.3285 -DE/DX = 0.0 ! ! A20 A(6,5,19) 108.3676 -DE/DX = 0.0 ! ! A21 A(10,5,19) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 112.3607 -DE/DX = 0.0 ! ! A23 A(1,6,11) 125.5855 -DE/DX = 0.0 ! ! A24 A(5,6,11) 122.0535 -DE/DX = 0.0 ! ! A25 A(6,11,15) 123.5601 -DE/DX = 0.0 ! ! A26 A(6,11,16) 123.3897 -DE/DX = 0.0 ! ! A27 A(15,11,16) 113.0464 -DE/DX = 0.0 ! ! A28 A(1,12,13) 123.6087 -DE/DX = 0.0 ! ! A29 A(1,12,14) 123.4198 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.9636 -DE/DX = 0.0 ! ! A31 A(2,17,18) 107.0713 -DE/DX = 0.0 ! ! A32 A(2,17,19) 96.9288 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.2816 -DE/DX = 0.0 ! ! A34 A(5,19,17) 116.5649 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.0059 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -178.7807 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 61.8645 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 130.6322 -DE/DX = 0.0 ! ! D5 D(12,1,2,7) 1.8574 -DE/DX = 0.0 ! ! D6 D(12,1,2,17) -117.4974 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1378 -DE/DX = 0.0 ! ! D8 D(2,1,6,11) -179.9597 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) 179.2057 -DE/DX = 0.0 ! ! D10 D(12,1,6,11) -0.6162 -DE/DX = 0.0 ! ! D11 D(2,1,12,13) -0.1517 -DE/DX = 0.0 ! ! D12 D(2,1,12,14) 178.7576 -DE/DX = 0.0 ! ! D13 D(6,1,12,13) -179.431 -DE/DX = 0.0 ! ! D14 D(6,1,12,14) -0.5217 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 50.7314 -DE/DX = 0.0 ! ! D16 D(1,2,3,8) -128.9053 -DE/DX = 0.0 ! ! D17 D(7,2,3,4) 178.9784 -DE/DX = 0.0 ! ! D18 D(7,2,3,8) -0.6584 -DE/DX = 0.0 ! ! D19 D(17,2,3,4) -60.6176 -DE/DX = 0.0 ! ! D20 D(17,2,3,8) 119.7456 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 52.8889 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -61.9326 -DE/DX = 0.0 ! ! D23 D(3,2,17,18) 168.5741 -DE/DX = 0.0 ! ! D24 D(3,2,17,19) 53.7526 -DE/DX = 0.0 ! ! D25 D(7,2,17,18) -68.455 -DE/DX = 0.0 ! ! D26 D(7,2,17,19) 176.7235 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 2.0802 -DE/DX = 0.0 ! ! D28 D(2,3,4,9) -179.4918 -DE/DX = 0.0 ! ! D29 D(8,3,4,5) -178.3099 -DE/DX = 0.0 ! ! D30 D(8,3,4,9) 0.118 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -53.1872 -DE/DX = 0.0 ! ! D32 D(3,4,5,10) 177.3835 -DE/DX = 0.0 ! ! D33 D(3,4,5,19) 63.5596 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 128.2675 -DE/DX = 0.0 ! ! D35 D(9,4,5,10) -1.1618 -DE/DX = 0.0 ! ! D36 D(9,4,5,19) -114.9857 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 50.4235 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) -129.7473 -DE/DX = 0.0 ! ! D39 D(10,5,6,1) -179.9341 -DE/DX = 0.0 ! ! D40 D(10,5,6,11) -0.1049 -DE/DX = 0.0 ! ! D41 D(19,5,6,1) -65.3135 -DE/DX = 0.0 ! ! D42 D(19,5,6,11) 114.5156 -DE/DX = 0.0 ! ! D43 D(4,5,19,17) -59.7407 -DE/DX = 0.0 ! ! D44 D(6,5,19,17) 57.2579 -DE/DX = 0.0 ! ! D45 D(10,5,19,17) 178.9075 -DE/DX = 0.0 ! ! D46 D(1,6,11,15) 179.3382 -DE/DX = 0.0 ! ! D47 D(1,6,11,16) 0.0969 -DE/DX = 0.0 ! ! D48 D(5,6,11,15) -0.4675 -DE/DX = 0.0 ! ! D49 D(5,6,11,16) -179.7088 -DE/DX = 0.0 ! ! D50 D(2,17,19,5) 3.5541 -DE/DX = 0.0 ! ! D51 D(18,17,19,5) -107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8O2S1|AOZ15|26-Jan-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.801329504,0.8460620128,0.6643632431|C,0.42 66730754,0.1719205541,1.2276530379|C,0.1230074185,-1.2498349666,1.5668 971966|C,-0.4629067152,-1.9754591439,0.6010415884|C,-0.6796903869,-1.2 429487961,-0.7066489232|C,-1.4307427744,0.0556267183,-0.4230100147|H,0 .8915613096,0.7407628468,2.0524041076|H,0.3789459681,-1.6146060508,2.5 540293302|H,-0.7577407584,-3.0111343378,0.6763127945|H,-1.1218661488,- 1.8589498977,-1.5150932479|C,-2.5237654305,0.4038155505,-1.1025845114| C,-1.239955907,2.0274702576,1.1058626032|H,-0.7583198167,2.5875071718, 1.8936140331|H,-2.1055387682,2.5307840959,0.6992797123|H,-2.9490391951 ,-0.1933522028,-1.8970672652|H,-3.0699415578,1.3204285441,-0.922809367 5|S,1.6042624843,0.0764963713,-0.2336074154|O,1.718408485,1.4214942443 ,-0.779056243|O,0.6281802222,-0.9093839719,-1.2198886587||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=1.161e-009|RMSF=7.856e-006|Z eroPoint=0.1344933|Thermal=0.1440868|Dipole=-0.4067105,-0.7353015,1.27 92626|DipoleDeriv=0.4039173,-0.0737128,0.0474089,-0.0821653,0.0252166, 0.0050982,0.2326786,-0.1154402,0.1042609,-0.5261222,-0.0154082,0.12883 65,-0.0467883,-0.5554925,-0.0495857,0.0166841,0.1609478,-0.5600725,-0. 1466742,0.0571931,-0.0578763,0.1820994,0.1798181,-0.0496156,-0.0025667 ,0.0923409,-0.1881436,-0.3797516,-0.0528669,0.0002063,-0.0056948,-0.46 13954,0.0703399,0.0077287,-0.0763664,-0.2552323,0.7488349,0.0453994,-0 .2227393,-0.282962,0.1440176,-0.3473652,-0.3326699,-0.2232208,0.212877 6,-0.1602936,0.0150273,-0.0112437,0.078067,0.0893394,0.1513989,-0.0927 186,0.1260004,-0.0694867,0.1303121,0.0140781,0.0781908,0.0231985,0.140 3736,0.1069342,0.0404757,0.0169936,0.2417789,0.1645926,-0.026804,0.022 2816,-0.0449991,0.0800251,-0.0697776,0.0281846,-0.0525608,0.275001,0.1 872391,0.0529005,-0.0145055,0.054523,0.3317551,0.0043233,-0.0424424,-0 .005724,0.0890027,0.0155066,0.0125781,0.0227633,0.0240699,0.1260032,0. 0628662,0.0925941,0.1427349,0.172515,-0.4380983,-0.0178668,-0.0645619, 0.0275459,-0.3767722,-0.0136443,0.0085202,-0.0355292,-0.3652245,-0.475 4445,0.0853108,0.0439028,0.0619494,-0.4717339,-0.0636088,-0.0178059,-0 .0552095,-0.4592117,0.1467668,0.0740154,0.0454411,0.0136059,0.2150066, 0.0658344,-0.0091249,0.1053062,0.2560498,0.2044092,-0.1161885,-0.08707 39,-0.0287662,0.2006399,-0.0031889,-0.0008411,-0.0727609,0.1213584,0.1 991691,0.0340456,0.0447732,0.0885694,0.1582072,0.0687738,0.089274,0.03 01997,0.2489345,0.2173568,-0.0141801,0.0080222,-0.1154794,0.1698245,-0 .0955774,-0.0526036,-0.0262836,0.1231445,1.4857091,0.1137968,0.0991793 ,0.7811199,1.5247723,-0.2036888,-0.2230806,-0.2136921,1.2183653,-0.686 7535,0.1612965,-0.0707493,-0.694536,-0.8448285,0.2708298,0.2349121,0.3 455403,-0.6124402,-1.0906802,-0.3485913,-0.0122716,-0.0333409,-0.67473 08,0.0897063,0.0228198,-0.1432469,-0.5534986|Polar=90.9276875,7.960047 2,104.0455939,12.9209354,14.9358518,84.0830011|HyperPolar=24.8289063,2 6.2975684,-40.3033421,-110.4435951,-24.5846487,49.9424975,91.5653625,5 3.3762097,-13.0684138,-20.8350482|PG=C01 [X(C8H8O2S1)]|NImag=0||0.4380 7234,-0.20996137,0.77229098,0.09012569,0.24011266,0.39928101,-0.158370 13,0.05231686,-0.04526256,0.37753139,0.05188533,-0.08093172,0.01962554 ,0.01896459,0.50870545,-0.05948328,0.03174696,-0.07483803,0.10685090,0 .01371247,0.37528265,0.00269343,0.02054145,-0.00521811,-0.06126277,-0. 03360447,0.00199984,0.28354706,0.01694168,-0.03314281,0.01969290,-0.03 316443,-0.21512593,0.02180775,0.15809687,0.56106771,-0.00428231,0.0149 5325,-0.00150381,0.01006380,0.05606783,-0.06811281,0.22172857,0.088776 63,0.66039753,-0.00019685,0.00108178,-0.00142425,-0.00286830,-0.026061 26,-0.00287206,-0.15725353,-0.11489118,-0.16652403,0.28604980,0.000249 38,-0.00698599,-0.00076434,-0.02550104,-0.04812499,-0.01728623,-0.1254 3277,-0.21186238,-0.20898029,0.18221463,0.59930054,-0.00037402,-0.0004 3292,-0.00204773,-0.00757849,-0.02322706,0.01378111,-0.15976939,-0.180 61374,-0.32825873,0.19425844,0.10797740,0.61410829,0.01111183,-0.00108 241,0.00200253,-0.00926198,-0.00360120,0.00294732,0.00054949,0.0074385 3,-0.01932281,-0.06242579,0.01678114,-0.03422978,0.40490858,0.00387644 ,-0.02982840,-0.02323626,-0.00065966,-0.00858541,-0.00026461,0.0009484 7,0.01792302,-0.00044632,0.01033105,-0.09464642,0.05045315,-0.00347011 ,0.45555831,0.00297599,-0.02511649,-0.00775257,0.00343455,0.00131166,- 0.01288995,-0.02137213,-0.00832417,-0.05374035,-0.02048586,0.07092235, -0.16332813,0.05311076,0.03974854,0.48629317,-0.08981342,-0.03970366,- 0.04726560,-0.02343955,-0.00347871,-0.02857217,-0.00161561,0.00090631, -0.00304403,-0.00233138,0.01557404,-0.00768316,-0.07406689,0.05324439, 0.01235437,0.69040561,-0.04977204,-0.10815402,-0.07104955,0.00237691,0 .00698631,0.00083026,0.00137288,-0.00139955,0.00169362,0.01465739,-0.0 2712163,0.01679472,0.05104025,-0.16430177,-0.02648796,-0.17682642,0.45 187160,-0.05338335,-0.06120409,-0.15671060,-0.02461738,-0.00323944,-0. 01558556,-0.00349346,0.00302666,-0.00379027,-0.01106632,0.02107799,-0. 00114874,0.01104015,-0.02336926,-0.05921024,0.31895313,0.05491095,0.47 362828,-0.01875118,-0.00474328,-0.02404426,-0.06396604,-0.03707245,-0. 05372813,-0.00153247,-0.01124762,-0.00499060,0.00053631,-0.00060241,0. 00000763,-0.00022538,-0.00023972,-0.00027542,-0.00171182,0.00107976,-0 .00122723,0.08399544,0.00323134,0.00714552,0.00561871,-0.03892549,-0.0 8142632,-0.06711890,-0.01480342,-0.02862904,-0.01624736,-0.00060608,-0 .00270517,0.00095613,-0.00003166,0.00017618,-0.00019603,0.00145396,-0. 00049598,0.00056589,0.04649503,0.10619927,-0.01747964,-0.00110219,-0.0 1177576,-0.05927138,-0.07060775,-0.13561009,-0.00112707,-0.00392315,0. 00474505,0.00002315,0.00137386,-0.00016663,-0.00015673,0.00018066,0.00 052735,-0.00072073,0.00009150,0.00002182,0.07346095,0.08327710,0.16652 906,-0.00072175,-0.00085600,-0.00012315,0.00764840,-0.00209720,0.00119 716,-0.05145452,0.01576205,-0.03860771,-0.00098319,0.00027750,-0.01767 366,0.00624273,-0.00271632,-0.00344872,-0.00008013,-0.00031474,0.00073 423,0.00028736,-0.00026789,0.00037232,0.04102835,-0.00094648,-0.001197 91,0.00034313,0.00094812,-0.02123670,0.02644602,0.01727036,-0.05438576 ,0.05751140,-0.00516712,0.00626665,-0.01425347,-0.00313125,-0.00075571 ,0.00020288,0.00006375,0.00010286,-0.00042519,0.00002667,-0.00049102,0 .00048694,-0.01044162,0.07249306,0.00021258,0.00047190,-0.00003920,-0. 00237579,0.01270408,-0.00821542,-0.03792359,0.05745756,-0.19103707,-0. 01454343,-0.00067322,-0.03312590,-0.00319465,0.00041077,-0.00114973,0. 00003895,-0.00001536,0.00008202,0.00012418,0.00003664,0.00074471,0.057 12487,-0.06929263,0.23306811,-0.00019115,-0.00065770,0.00030629,0.0055 9715,-0.00192498,-0.00358600,-0.00183357,-0.01848278,-0.00517592,-0.05 396309,-0.04771590,0.00614714,0.00820900,0.00003559,-0.00104204,-0.000 25321,0.00057531,0.00028201,-0.00008494,-0.00030752,0.00008496,-0.0017 2440,0.00043339,0.00030172,0.04464880,0.00030547,0.00037080,0.00007699 ,-0.00227638,0.00072773,-0.00046622,-0.01305548,-0.02605748,-0.0098920 8,-0.04822580,-0.21011139,0.01170181,-0.00415018,-0.01871440,0.0133148 6,-0.00000598,-0.00033710,0.00026531,-0.00005706,-0.00026939,-0.000015 03,0.00028818,0.00029788,-0.00098715,0.06700023,0.25416735,-0.00008541 ,0.00022891,-0.00027159,-0.00326291,-0.00098108,-0.00033523,-0.0093130 8,-0.02251901,-0.00042225,0.00587194,0.01297506,-0.03547364,0.00154550 ,0.02467822,-0.00678680,-0.00029213,0.00050568,-0.00191901,-0.00004958 ,-0.00025996,0.00017459,0.00041609,-0.00072836,-0.00016631,0.00414666, -0.01529036,0.04721028,-0.00106247,0.00164932,-0.00010559,0.00122689,0 .00009180,0.00007192,0.00048952,-0.00007611,-0.00021741,0.00073458,-0. 00098564,-0.00939813,-0.05600284,-0.03529500,-0.04978885,0.00554990,0. 00767757,0.00668177,-0.00016196,0.00000147,0.00014202,-0.00023881,0.00 012067,-0.00001388,0.00025228,0.00012439,-0.00001219,0.08581352,0.0014 9926,-0.00181331,-0.00020066,0.00015816,0.00037193,0.00007671,0.000172 51,-0.00131087,0.00157935,0.00328714,0.00620152,0.00787408,-0.03655402 ,-0.08648774,-0.07116429,-0.00085375,-0.02386546,-0.02064141,-0.000030 33,-0.00004791,0.00001563,0.00018431,0.00026560,0.00007076,0.00027030, 0.00052246,0.00069721,0.04999894,0.11511138,0.00015657,-0.00036303,0.0 0022249,-0.00054840,0.00018072,0.00022169,-0.00035106,0.00145522,-0.00 201406,-0.01267937,-0.00526656,-0.03030705,-0.05050064,-0.07117411,-0. 12710324,0.00044607,-0.01251971,-0.00462778,0.00006356,-0.00002769,-0. 00011516,-0.00016063,-0.00020503,-0.00032427,-0.00011641,0.00024048,-0 .00031775,0.06434218,0.08707067,0.15844460,-0.02136202,-0.01162974,-0. 03034399,-0.00054774,-0.00040224,-0.00111618,0.00014061,-0.00013023,0. 00005671,-0.00046015,0.00133933,0.00065659,-0.02529107,0.02409480,-0.0 0793873,-0.42341036,0.12003841,-0.22558759,-0.00015205,0.00013701,0.00 008450,0.00010672,-0.00010318,0.00008581,-0.00011079,-0.00013455,-0.00 027168,-0.00047400,0.00042500,0.00003832,0.62207844,-0.00906183,0.0078 8685,-0.00518342,-0.00173418,-0.00006025,-0.00170076,0.00006281,-0.000 38387,0.00021847,0.00139757,-0.00178244,-0.00024042,0.02840860,-0.0167 0955,0.00970749,0.11641932,-0.10043380,0.06707298,-0.00024748,0.000099 53,-0.00004313,-0.00011125,0.00016049,-0.00008533,-0.00019355,-0.00002 582,0.00034272,0.00086428,-0.00104549,-0.00017665,-0.17209017,0.385298 13,-0.02886789,-0.00780778,-0.02503694,-0.00233896,-0.00092730,-0.0012 6289,0.00003240,-0.00034564,0.00014250,0.00029640,-0.00035895,0.000196 04,-0.00579066,0.00546478,0.00558839,-0.22732677,0.06937532,-0.1995610 7,-0.00028117,0.00019703,-0.00004251,0.00003502,0.00003528,-0.00001654 ,0.00001233,-0.00007131,0.00010549,0.00032730,-0.00025225,-0.00006743, 0.29587554,0.03623873,0.40647772,-0.12025656,0.15453242,0.05302644,-0. 02079637,0.03478812,0.00099720,-0.00207470,-0.00075928,-0.00065789,0.0 0081377,0.00023500,0.00053618,-0.00201863,0.00023720,-0.00140432,0.009 32127,-0.00652742,-0.00062436,-0.00109234,0.00061336,-0.00019670,0.000 17647,0.00028643,0.00004199,-0.00003323,-0.00021920,0.00008179,0.00028 957,-0.00030126,-0.00010365,-0.00139012,-0.00153283,-0.00313426,0.3724 9512,0.15675250,-0.47522231,-0.15592363,0.03058237,-0.02772719,0.00023 079,0.00114178,0.00070017,0.00059682,-0.00032233,-0.00013274,-0.000454 57,-0.00077290,-0.00071789,-0.00091461,-0.00744516,-0.03117722,-0.0316 6378,0.00049427,-0.00060384,0.00023428,-0.00016867,-0.00009607,-0.0000 8839,-0.00002500,0.00018536,0.00000813,0.00026929,-0.00017166,0.000075 22,0.00252584,-0.00201478,0.00019517,-0.20357039,0.69843448,0.05545993 ,-0.15884729,-0.11925000,-0.00409030,0.00681023,0.00785117,-0.00078414 ,0.00010641,0.00014619,0.00032886,0.00005733,0.00043620,-0.00214690,-0 .00049341,-0.00170620,-0.00140569,-0.03003531,-0.01706819,-0.00034950, 0.00009243,-0.00043477,0.00011310,-0.00001853,-0.00023733,0.00000754,- 0.00003375,0.00005461,0.00044389,-0.00034053,-0.00003023,-0.00045783,- 0.00330266,-0.00162444,0.06886606,0.21945658,0.33820512,0.00780073,0.0 0380804,0.00360179,-0.00149157,-0.00074843,0.00135891,0.00009597,-0.00 010676,-0.00002839,-0.00005779,0.00000924,0.00005109,0.00021604,-0.000 02952,0.00014023,0.00246642,0.00272366,-0.00332507,-0.00025916,0.00070 005,-0.00002052,0.00003740,-0.00002045,0.00003771,0.00001795,-0.000005 17,-0.00001301,-0.00005714,0.00004302,0.00001637,0.00001673,-0.0000618 4,0.00016764,-0.07577379,-0.04770291,-0.06162349,0.07758134,-0.0066554 0,-0.02686232,-0.02870551,-0.00123287,-0.00112921,0.00086294,-0.000028 33,-0.00024896,-0.00001768,0.00007741,0.00010676,0.00011109,-0.0002510 9,-0.00022687,-0.00028463,0.00320205,-0.00029841,-0.00338793,0.0007970 8,-0.00041642,0.00021942,0.00005550,-0.00001956,0.00002290,-0.00001134 ,-0.00006161,0.00001670,0.00004736,-0.00006654,-0.00003784,0.00009658, 0.00012827,0.00034630,-0.04546672,-0.08528151,-0.06844398,0.04538379,0 .10770232,-0.00391843,-0.01948786,-0.00979940,0.00127828,0.00093836,-0 .00197305,-0.00038552,0.00030385,-0.00018969,-0.00003831,0.00017930,-0 .00010059,0.00013169,-0.00003990,-0.00021292,-0.00306272,-0.00388325,0 .00344665,0.00003614,0.00015005,0.00047909,0.00005067,0.00009007,0.000 12896,0.00001207,-0.00006213,-0.00000133,-0.00004043,-0.00003211,-0.00 001316,0.00038553,0.00020195,0.00002432,-0.06016720,-0.07040913,-0.139 81041,0.07854432,0.09721107,0.15444244,-0.01288585,0.01953053,-0.00272 353,0.00302158,0.00245679,-0.00241016,-0.00045194,0.00063899,-0.000062 77,-0.00018072,-0.00009085,-0.00008976,0.00016649,-0.00012498,-0.00018 989,-0.00110100,-0.00012888,0.00189262,-0.00005674,-0.00002019,-0.0001 1787,0.00002571,0.00003515,-0.00008758,0.00006713,0.00004170,-0.000034 42,0.00002894,-0.00001932,0.00003565,-0.00032280,-0.00013581,-0.000130 64,-0.15933981,0.06914110,-0.05523333,-0.01019888,0.00415828,-0.013183 36,0.18054046,0.03003733,-0.02449877,0.00498122,0.00279529,-0.00046712 ,-0.00295390,-0.00019153,0.00047804,-0.00006175,-0.00015263,0.00010098 ,-0.00010794,0.00045174,-0.00001643,0.00003076,-0.00068764,-0.00174037 ,0.00061596,-0.00009393,0.00003648,-0.00005037,0.00004671,0.00001770,0 .00002590,0.00003195,-0.00004800,-0.00002018,-0.00008371,0.00002712,-0 .00001687,0.00007889,-0.00066990,-0.00036191,0.06768226,-0.07558094,0. 03523166,-0.00438103,0.00674192,-0.00498544,-0.09547833,0.09558078,0.0 0454354,-0.00368998,0.00701871,-0.00240596,-0.00333618,0.00309277,0.00 074486,-0.00061009,0.00020496,-0.00000625,-0.00007676,0.00000537,0.000 06417,-0.00027730,0.00021755,0.00171386,0.00102457,-0.00146494,-0.0000 6187,-0.00001363,-0.00005966,-0.00009840,-0.00010485,0.00002337,-0.000 04822,0.00005793,0.00000057,0.00001653,0.00000156,-0.00000754,-0.00011 989,-0.00052981,-0.00043950,-0.05622087,0.03669718,-0.06502901,-0.0190 5949,0.00234271,-0.00624546,0.07231609,-0.03183377,0.06222309,0.001180 95,0.00313416,-0.00430973,-0.00040376,-0.00015547,-0.00004492,0.000013 78,-0.00015844,0.00004962,0.00029840,-0.00039586,0.00010650,-0.0022785 4,-0.00051046,0.00062022,-0.01837439,-0.01056224,-0.02895847,-0.000067 25,0.00001059,-0.00004188,-0.00001958,0.00003921,-0.00004546,0.0000316 0,0.00005869,0.00007069,-0.00025081,0.00068780,0.00001158,-0.06472644, -0.04236000,-0.05031900,-0.00000295,0.00005371,0.00036488,-0.00021782, -0.00018715,0.00016901,0.00014493,0.00000205,-0.00015795,0.07782305,0. 00251954,0.00161107,-0.00300807,0.00029654,-0.00012858,0.00034713,0.00 000261,0.00000509,-0.00003441,0.00020295,-0.00046750,-0.00003808,-0.00 055535,0.00006588,0.00181343,0.00061364,0.00640808,0.00054714,0.000013 17,-0.00001356,-0.00001810,-0.00003288,0.00001790,-0.00001092,0.000079 55,0.00008221,0.00008469,0.00047674,-0.00019361,0.00021262,-0.04455902 ,-0.09548618,-0.07719146,-0.00016495,0.00001011,0.00022323,-0.00026573 ,-0.00019173,0.00004388,0.00030199,0.00002377,0.00001986,0.04354387,0. 10303510,-0.00486822,-0.00228245,0.00312214,0.00034328,-0.00010808,-0. 00029407,0.00004084,0.00001602,0.00002784,0.00003566,-0.00005399,-0.00 014155,-0.00020880,0.00218258,-0.00137746,-0.02112886,-0.00907983,-0.0 1752346,-0.00004393,0.00002020,-0.00003384,-0.00003793,0.00004171,-0.0 0003604,-0.00003076,0.00009587,0.00003303,-0.00008232,0.00026438,0.000 36946,-0.05180138,-0.07521760,-0.14029316,0.00020160,0.00030263,0.0001 4522,0.00012667,0.00011992,-0.00040622,0.00005157,-0.00019844,0.000207 05,0.07928897,0.09539998,0.15824020,-0.00233845,-0.00069421,0.00062202 ,0.00034788,-0.00007412,0.00024773,-0.00000477,0.00014937,0.00001293,- 0.00051130,0.00063319,0.00002635,0.00045927,0.00333362,-0.00418141,-0. 02288664,0.02842743,-0.00423460,0.00000649,-0.00002319,-0.00005016,0.0 0003788,-0.00001190,-0.00003132,0.00003891,0.00007552,-0.00010139,0.00 005698,-0.00006930,-0.00000101,-0.08407290,0.07768961,0.01910127,-0.00 054451,0.00003219,-0.00026995,0.00006077,-0.00000134,-0.00025695,0.000 36310,-0.00049677,-0.00019814,0.00694276,-0.00194030,-0.00283485,0.101 05545,-0.00049570,-0.00037084,0.00180996,-0.00021086,-0.00018594,-0.00 012990,-0.00003373,0.00017731,-0.00001715,-0.00063090,0.00054782,-0.00 000905,0.00303542,0.00145087,-0.00241799,0.01829136,-0.01081483,0.0034 5627,-0.00001326,0.00004799,0.00001118,0.00006937,-0.00008099,0.000053 97,0.00003255,-0.00006140,-0.00009814,-0.00009346,-0.00008677,-0.00010 747,0.07897836,-0.17323392,-0.02449790,0.00001596,-0.00028448,-0.00031 087,0.00026422,0.00013241,0.00009914,-0.00023295,0.00029210,-0.0000870 2,0.00667763,-0.01480204,-0.01104051,-0.10641003,0.19769237,0.00084269 ,0.00159053,-0.00179483,0.00020480,-0.00003584,-0.00004214,0.00005137, -0.00010283,-0.00001086,0.00043670,-0.00039644,0.00004773,-0.00344423, -0.00322392,0.00284177,-0.01190585,0.01267992,0.00446200,-0.00000319,- 0.00000416,0.00001388,-0.00005264,0.00000140,0.00001274,-0.00002471,-0 .00002193,0.00003459,-0.00002921,-0.00008840,-0.00007587,0.02029019,-0 .02593912,-0.04332024,-0.00031864,-0.00011041,-0.00058492,-0.00004059, -0.00013949,0.00023276,-0.00005788,-0.00035150,-0.00005569,0.00325620, -0.01833220,-0.00156901,-0.00754778,0.03338192,0.03907157,-0.02950290, 0.01007722,0.01417533,-0.07620709,0.00798803,0.03467651,-0.00829411,-0 .00829511,0.01202797,0.00010321,-0.00048732,-0.00273755,-0.03881500,-0 .02573735,-0.01464753,-0.00165932,-0.00019690,-0.00151105,0.00494054,0 .00208052,0.00326373,0.00029542,0.00003663,0.00073124,-0.00008443,-0.0 0016456,-0.00036975,-0.00466108,-0.00177585,0.00187026,0.00100677,-0.0 0020562,0.00018960,-0.00139770,-0.00066092,-0.00130049,0.00012722,0.00 008971,0.00094541,0.00017027,0.00095863,-0.00078945,-0.00039271,-0.000 49476,-0.00045431,-0.00051354,0.00051797,0.00035162,0.26666289,0.00923 955,0.00127031,-0.00585700,0.00464169,-0.02971003,-0.00335149,-0.01224 928,-0.00494881,0.01447016,0.00027872,-0.00144619,-0.00206978,-0.03245 713,-0.00678630,0.00590801,0.00198990,0.00114027,0.00014601,0.00602160 ,0.00311357,-0.00889666,-0.00030484,-0.00177614,0.00127242,-0.00024695 ,-0.00082739,-0.00009073,0.00084189,-0.00009402,-0.00185874,0.00028637 ,-0.00211606,-0.00055387,-0.00022284,-0.00239456,0.00065720,0.00124925 ,0.00065307,-0.00038494,-0.00016196,0.00009858,-0.00018086,-0.00018127 ,0.00030143,-0.00041267,-0.00000420,0.00046898,0.00023230,0.07475642,0 .48672574,0.02213772,-0.00987106,0.00165553,0.02918410,-0.01760845,-0. 04686862,0.01238469,0.02690013,-0.01006858,-0.00108257,-0.00042152,-0. 01051936,-0.02958432,-0.00878587,0.01485779,0.00185266,0.00099648,-0.0 0145723,0.00828443,-0.00722768,-0.02406006,0.00117836,-0.00062726,-0.0 0105951,0.00049956,0.00115516,-0.00096248,0.00076447,-0.00013694,0.000 21398,-0.00024215,-0.00086207,-0.00177329,-0.00245780,0.00262694,-0.00 162327,0.00034805,-0.00063797,-0.00025397,0.00029868,-0.00027141,0.000 80238,-0.00028672,0.00011708,0.00021691,-0.00019136,-0.00020580,0.0006 4026,-0.03507201,-0.09773071,0.20885051,-0.00093061,0.00041959,-0.0000 1253,0.00465738,-0.01385714,0.00834835,-0.00143742,-0.00089250,0.00191 037,0.00035182,-0.00031716,0.00039873,0.00041359,0.00033764,0.00006853 ,-0.00055942,0.00002177,0.00010689,-0.00061406,0.00020930,-0.00011399, -0.00024892,-0.00029254,-0.00003187,0.00006912,0.00003169,0.00001015,0 .00026696,0.00017540,-0.00014372,-0.00034375,-0.00045618,-0.00000945,- 0.00031859,-0.00035946,0.00100703,0.00010603,-0.00003318,-0.00048712,0 .00023245,-0.00013797,-0.00011330,0.00018284,0.00022980,0.00007871,0.0 0025839,-0.00004706,-0.00005888,-0.03492295,-0.01887717,0.01291548,0.0 2989890,0.00254563,-0.00185369,0.00306720,-0.00978075,-0.00429826,0.01 159951,0.00003130,0.00349252,0.00052109,-0.00079793,-0.00123173,-0.000 24141,0.00412422,-0.00383497,-0.00441215,-0.00025398,-0.00007126,-0.00 056509,-0.00185211,-0.00188585,-0.00099682,0.00003847,0.00009956,-0.00 061688,0.00018611,0.00076622,-0.00018830,-0.00114861,0.00015618,0.0012 5970,-0.00036992,0.00073242,-0.00019971,-0.00024139,0.00206637,-0.0007 0218,-0.00076629,-0.00074618,-0.00018351,0.00034482,-0.00035812,0.0005 3043,0.00015762,-0.00003067,0.00027417,0.00003870,-0.00040906,0.000075 93,-0.02558098,-0.38410631,0.15082736,0.04735627,0.40766626,-0.0017494 8,0.00088980,-0.00054391,0.00614382,0.01730372,-0.01370902,0.00196250, -0.00123285,-0.00230703,0.00027745,0.00039335,0.00086571,0.00164936,0. 00134343,0.00134626,0.00016668,-0.00007008,0.00043436,0.00050745,-0.00 012837,0.00066196,0.00004374,0.00030208,0.00023869,-0.00028984,-0.0003 6087,0.00022398,0.00062638,0.00005010,-0.00073389,0.00015176,-0.000151 88,0.00047164,0.00095053,-0.00042777,0.00028171,-0.00026494,0.00020160 ,0.00014155,-0.00016873,0.00017021,-0.00024994,0.00001767,-0.00003425, -0.00026210,-0.00000861,0.00020433,-0.00011241,0.01734337,0.14957780,- 0.07171326,-0.02447543,-0.16093723,0.08726647,-0.00447646,0.00223685,- 0.00302586,0.01858518,0.00690293,-0.00688386,-0.00031463,-0.01172941,- 0.00293604,-0.00765536,-0.01578471,0.03734503,-0.16189220,-0.02765667, 0.05207085,-0.04643975,0.01433660,0.01833828,-0.00109066,0.00005291,0. 00186505,-0.00041561,0.00085419,-0.00045119,-0.00065299,0.00036858,0.0 0166264,-0.03180000,-0.01729782,-0.00237566,-0.00068518,0.00334922,0.0 0216130,0.00194307,0.00003459,0.00107000,-0.00047020,-0.00004015,-0.00 001331,-0.00022318,-0.00038116,-0.00011929,0.00011627,-0.00026755,0.00 132374,0.00124437,0.00028512,-0.00195018,-0.07685603,-0.03459988,-0.02 093074,0.00293815,-0.01403092,-0.00288381,0.30814587,-0.00219091,0.000 28695,-0.00139911,0.00040487,0.00234632,-0.01438827,-0.00024194,-0.006 34902,-0.00069140,-0.01667349,-0.00590569,0.02582044,-0.02522269,-0.04 356125,-0.00364208,0.01749671,0.00370127,-0.00718963,0.00127205,0.0001 6591,-0.00023730,0.00058944,0.00031820,-0.00075714,0.00092063,-0.00060 615,0.00063878,-0.02448098,-0.00747305,0.00125907,0.00141812,-0.000343 82,0.00071618,0.00061525,0.00000841,-0.00010710,-0.00009306,0.00008467 ,0.00025030,-0.00025564,-0.00001768,0.00006626,0.00014557,-0.00024656, -0.00032427,-0.00065422,-0.00047950,0.00078446,-0.03290620,-0.05956588 ,-0.03823757,-0.01351119,-0.01615364,-0.00709317,0.09336814,0.13379077 ,-0.00196286,0.00021165,0.00006407,-0.00575028,-0.00858385,-0.02049363 ,0.00079235,-0.00187187,-0.00420845,0.02919366,0.01932202,-0.02482263, 0.07608785,0.00684914,-0.07641467,0.01688209,-0.00576184,-0.00200845,0 .00257065,0.00030976,-0.00159906,-0.00106251,0.00019431,0.00110864,-0. 00148622,0.00029227,-0.00118092,-0.01372843,-0.00484384,0.00626510,0.0 0025460,-0.00034969,0.00043192,0.00058380,-0.00043146,0.00027857,-0.00 001743,0.00020008,0.00011075,-0.00010461,0.00015784,-0.00024393,0.0002 0857,-0.00014167,-0.00042458,-0.00010287,-0.00009498,0.00020881,-0.028 69349,-0.05087664,-0.05687595,0.00060184,0.00088799,-0.00230094,-0.074 26680,0.04453160,0.18210529||0.00000872,-0.00000570,0.00001359,0.00000 191,0.00000861,-0.00001585,-0.00000362,-0.00000692,-0.00000162,-0.0000 0157,-0.00000640,0.00000807,0.00001578,0.00000379,-0.00001684,0.000002 52,-0.00000342,-0.00000102,0.00000239,0.00000054,-0.00000082,0.0000008 6,0.00000053,0.00000049,-0.00000098,0.00000344,-0.00000109,0.00000080, 0.00000139,0.00000275,0.00000257,0.00000041,-0.00000511,-0.00000390,0. 00000238,0.00000104,0.00000151,0.00000131,-0.00000140,0.00000073,0.000 00068,-0.00000026,-0.00000091,0.,0.00000006,-0.00000328,-0.00000120,0. 00000203,-0.00000131,0.00002798,0.00001436,-0.00000279,-0.00002578,0.0 0000206,-0.00001941,-0.00000165,-0.00000043|||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 15:26:36 2018.