Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9004. 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 19-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Extension\SJP115_Reactants.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.68666 -0.95322 -0.97457 C -1.27033 -0.92912 -0.7811 C -0.50695 0.13629 -0.45766 C 0.89319 0.16632 -0.87177 H 2.53109 -0.99042 -1.65541 H -0.86762 -1.75427 -1.36689 C -2.70549 -1.07615 -0.38278 H -3.34615 -0.86905 -1.26601 H -2.91419 -2.12588 -0.0975 C -3.08465 -0.13684 0.77171 H -4.18389 -0.12769 0.91303 H -2.64925 -0.514 1.72061 C -2.57366 1.28204 0.48437 H -2.87849 1.97171 1.29256 H -3.04673 1.66272 -0.44229 C -1.04697 1.30488 0.32659 H -0.74309 2.25426 -0.15666 H -0.56783 1.3037 1.32646 C 1.79243 1.34846 -0.65252 H 2.42348 1.59004 -1.52404 H 1.24461 2.26824 -0.40075 C 2.69386 0.87589 0.5527 H 2.70132 1.67021 1.31578 H 3.72907 0.78376 0.17769 C 2.3054 -0.46219 1.2572 H 1.47918 -0.25139 1.95471 H 3.16541 -0.79469 1.86097 C 1.84498 -1.65662 0.32848 H 2.60779 -2.45251 0.29169 H 0.92022 -2.11091 0.7266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3761 estimate D2E/DX2 ! ! R2 R(1,5) 1.0854 estimate D2E/DX2 ! ! R3 R(1,28) 1.4892 estimate D2E/DX2 ! ! R4 R(2,3) 1.35 estimate D2E/DX2 ! ! R5 R(2,6) 1.0891 estimate D2E/DX2 ! ! R6 R(2,7) 1.4966 estimate D2E/DX2 ! ! R7 R(3,4) 1.4604 estimate D2E/DX2 ! ! R8 R(3,16) 1.5074 estimate D2E/DX2 ! ! R9 R(4,19) 1.5014 estimate D2E/DX2 ! ! R10 R(7,8) 1.1106 estimate D2E/DX2 ! ! R11 R(7,9) 1.1076 estimate D2E/DX2 ! ! R12 R(7,10) 1.5359 estimate D2E/DX2 ! ! R13 R(10,11) 1.1083 estimate D2E/DX2 ! ! R14 R(10,12) 1.1101 estimate D2E/DX2 ! ! R15 R(10,13) 1.5352 estimate D2E/DX2 ! ! R16 R(13,14) 1.1053 estimate D2E/DX2 ! ! R17 R(13,15) 1.1079 estimate D2E/DX2 ! ! R18 R(13,16) 1.535 estimate D2E/DX2 ! ! R19 R(16,17) 1.1078 estimate D2E/DX2 ! ! R20 R(16,18) 1.1088 estimate D2E/DX2 ! ! R21 R(19,20) 1.1028 estimate D2E/DX2 ! ! R22 R(19,21) 1.0998 estimate D2E/DX2 ! ! R23 R(19,22) 1.5775 estimate D2E/DX2 ! ! R24 R(22,23) 1.1015 estimate D2E/DX2 ! ! R25 R(22,24) 1.1049 estimate D2E/DX2 ! ! R26 R(22,25) 1.5613 estimate D2E/DX2 ! ! R27 R(25,26) 1.1016 estimate D2E/DX2 ! ! R28 R(25,27) 1.1021 estimate D2E/DX2 ! ! R29 R(25,28) 1.5815 estimate D2E/DX2 ! ! R30 R(28,29) 1.103 estimate D2E/DX2 ! ! R31 R(28,30) 1.1046 estimate D2E/DX2 ! ! A1 A(4,1,5) 121.5593 estimate D2E/DX2 ! ! A2 A(4,1,28) 112.347 estimate D2E/DX2 ! ! A3 A(5,1,28) 116.742 estimate D2E/DX2 ! ! A4 A(3,2,6) 121.1777 estimate D2E/DX2 ! ! A5 A(3,2,7) 123.7799 estimate D2E/DX2 ! ! A6 A(6,2,7) 115.0421 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3687 estimate D2E/DX2 ! ! A8 A(2,3,16) 122.2685 estimate D2E/DX2 ! ! A9 A(4,3,16) 118.3624 estimate D2E/DX2 ! ! A10 A(1,4,3) 123.8683 estimate D2E/DX2 ! ! A11 A(1,4,19) 107.8267 estimate D2E/DX2 ! ! A12 A(3,4,19) 123.2987 estimate D2E/DX2 ! ! A13 A(2,7,8) 108.8564 estimate D2E/DX2 ! ! A14 A(2,7,9) 110.0183 estimate D2E/DX2 ! ! A15 A(2,7,10) 112.1294 estimate D2E/DX2 ! ! A16 A(8,7,9) 105.8344 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.9585 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.8455 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.2267 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.7504 estimate D2E/DX2 ! ! A21 A(7,10,13) 110.0217 estimate D2E/DX2 ! ! A22 A(11,10,12) 106.4293 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.2644 estimate D2E/DX2 ! ! A24 A(12,10,13) 110.0879 estimate D2E/DX2 ! ! A25 A(10,13,14) 110.3668 estimate D2E/DX2 ! ! A26 A(10,13,15) 109.3899 estimate D2E/DX2 ! ! A27 A(10,13,16) 111.3482 estimate D2E/DX2 ! ! A28 A(14,13,15) 106.2256 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.887 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4875 estimate D2E/DX2 ! ! A31 A(3,16,13) 113.469 estimate D2E/DX2 ! ! A32 A(3,16,17) 109.8257 estimate D2E/DX2 ! ! A33 A(3,16,18) 108.2723 estimate D2E/DX2 ! ! A34 A(13,16,17) 109.2941 estimate D2E/DX2 ! ! A35 A(13,16,18) 109.6997 estimate D2E/DX2 ! ! A36 A(17,16,18) 106.0077 estimate D2E/DX2 ! ! A37 A(4,19,20) 113.5659 estimate D2E/DX2 ! ! A38 A(4,19,21) 113.1778 estimate D2E/DX2 ! ! A39 A(4,19,22) 102.5887 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.4251 estimate D2E/DX2 ! ! A41 A(20,19,22) 110.0246 estimate D2E/DX2 ! ! A42 A(21,19,22) 111.1181 estimate D2E/DX2 ! ! A43 A(19,22,23) 108.4891 estimate D2E/DX2 ! ! A44 A(19,22,24) 107.5213 estimate D2E/DX2 ! ! A45 A(19,22,25) 117.3426 estimate D2E/DX2 ! ! A46 A(23,22,24) 106.7932 estimate D2E/DX2 ! ! A47 A(23,22,25) 107.8855 estimate D2E/DX2 ! ! A48 A(24,22,25) 108.3488 estimate D2E/DX2 ! ! A49 A(22,25,26) 107.9572 estimate D2E/DX2 ! ! A50 A(22,25,27) 108.1557 estimate D2E/DX2 ! ! A51 A(22,25,28) 117.0474 estimate D2E/DX2 ! ! A52 A(26,25,27) 107.2237 estimate D2E/DX2 ! ! A53 A(26,25,28) 107.3362 estimate D2E/DX2 ! ! A54 A(27,25,28) 108.7247 estimate D2E/DX2 ! ! A55 A(1,28,25) 100.8389 estimate D2E/DX2 ! ! A56 A(1,28,29) 112.6526 estimate D2E/DX2 ! ! A57 A(1,28,30) 114.874 estimate D2E/DX2 ! ! A58 A(25,28,29) 111.297 estimate D2E/DX2 ! ! A59 A(25,28,30) 110.0419 estimate D2E/DX2 ! ! A60 A(29,28,30) 107.1124 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 153.1818 estimate D2E/DX2 ! ! D2 D(5,1,4,19) -51.261 estimate D2E/DX2 ! ! D3 D(28,1,4,3) -61.3859 estimate D2E/DX2 ! ! D4 D(28,1,4,19) 94.1714 estimate D2E/DX2 ! ! D5 D(4,1,28,25) -51.7843 estimate D2E/DX2 ! ! D6 D(4,1,28,29) -170.51 estimate D2E/DX2 ! ! D7 D(4,1,28,30) 66.4695 estimate D2E/DX2 ! ! D8 D(5,1,28,25) 95.439 estimate D2E/DX2 ! ! D9 D(5,1,28,29) -23.2868 estimate D2E/DX2 ! ! D10 D(5,1,28,30) -146.3072 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -1.586 estimate D2E/DX2 ! ! D12 D(6,2,3,16) 178.67 estimate D2E/DX2 ! ! D13 D(7,2,3,4) 178.6334 estimate D2E/DX2 ! ! D14 D(7,2,3,16) -1.1106 estimate D2E/DX2 ! ! D15 D(3,2,7,8) 103.9688 estimate D2E/DX2 ! ! D16 D(3,2,7,9) -140.481 estimate D2E/DX2 ! ! D17 D(3,2,7,10) -17.9194 estimate D2E/DX2 ! ! D18 D(6,2,7,8) -75.824 estimate D2E/DX2 ! ! D19 D(6,2,7,9) 39.7262 estimate D2E/DX2 ! ! D20 D(6,2,7,10) 162.2877 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -32.948 estimate D2E/DX2 ! ! D22 D(2,3,4,19) 175.1703 estimate D2E/DX2 ! ! D23 D(16,3,4,1) 146.806 estimate D2E/DX2 ! ! D24 D(16,3,4,19) -5.0756 estimate D2E/DX2 ! ! D25 D(2,3,16,13) -10.6894 estimate D2E/DX2 ! ! D26 D(2,3,16,17) -133.3351 estimate D2E/DX2 ! ! D27 D(2,3,16,18) 111.3403 estimate D2E/DX2 ! ! D28 D(4,3,16,13) 169.5641 estimate D2E/DX2 ! ! D29 D(4,3,16,17) 46.9185 estimate D2E/DX2 ! ! D30 D(4,3,16,18) -68.4062 estimate D2E/DX2 ! ! D31 D(1,4,19,20) 67.5531 estimate D2E/DX2 ! ! D32 D(1,4,19,21) -170.9589 estimate D2E/DX2 ! ! D33 D(1,4,19,22) -51.1446 estimate D2E/DX2 ! ! D34 D(3,4,19,20) -136.7185 estimate D2E/DX2 ! ! D35 D(3,4,19,21) -15.2305 estimate D2E/DX2 ! ! D36 D(3,4,19,22) 104.5838 estimate D2E/DX2 ! ! D37 D(2,7,10,11) 169.2448 estimate D2E/DX2 ! ! D38 D(2,7,10,12) -73.8477 estimate D2E/DX2 ! ! D39 D(2,7,10,13) 47.4335 estimate D2E/DX2 ! ! D40 D(8,7,10,11) 47.9883 estimate D2E/DX2 ! ! D41 D(8,7,10,12) 164.8958 estimate D2E/DX2 ! ! D42 D(8,7,10,13) -73.823 estimate D2E/DX2 ! ! D43 D(9,7,10,11) -68.0957 estimate D2E/DX2 ! ! D44 D(9,7,10,12) 48.8118 estimate D2E/DX2 ! ! D45 D(9,7,10,13) 170.093 estimate D2E/DX2 ! ! D46 D(7,10,13,14) 177.7377 estimate D2E/DX2 ! ! D47 D(7,10,13,15) 61.2097 estimate D2E/DX2 ! ! D48 D(7,10,13,16) -59.9401 estimate D2E/DX2 ! ! D49 D(11,10,13,14) 55.9488 estimate D2E/DX2 ! ! D50 D(11,10,13,15) -60.5792 estimate D2E/DX2 ! ! D51 D(11,10,13,16) 178.2711 estimate D2E/DX2 ! ! D52 D(12,10,13,14) -61.1833 estimate D2E/DX2 ! ! D53 D(12,10,13,15) -177.7113 estimate D2E/DX2 ! ! D54 D(12,10,13,16) 61.139 estimate D2E/DX2 ! ! D55 D(10,13,16,3) 40.9925 estimate D2E/DX2 ! ! D56 D(10,13,16,17) 163.9313 estimate D2E/DX2 ! ! D57 D(10,13,16,18) -80.2399 estimate D2E/DX2 ! ! D58 D(14,13,16,3) 163.5912 estimate D2E/DX2 ! ! D59 D(14,13,16,17) -73.47 estimate D2E/DX2 ! ! D60 D(14,13,16,18) 42.3588 estimate D2E/DX2 ! ! D61 D(15,13,16,3) -80.1002 estimate D2E/DX2 ! ! D62 D(15,13,16,17) 42.8386 estimate D2E/DX2 ! ! D63 D(15,13,16,18) 158.6674 estimate D2E/DX2 ! ! D64 D(4,19,22,23) -130.7266 estimate D2E/DX2 ! ! D65 D(4,19,22,24) 114.1207 estimate D2E/DX2 ! ! D66 D(4,19,22,25) -8.2153 estimate D2E/DX2 ! ! D67 D(20,19,22,23) 108.1154 estimate D2E/DX2 ! ! D68 D(20,19,22,24) -7.0373 estimate D2E/DX2 ! ! D69 D(20,19,22,25) -129.3733 estimate D2E/DX2 ! ! D70 D(21,19,22,23) -9.4904 estimate D2E/DX2 ! ! D71 D(21,19,22,24) -124.6431 estimate D2E/DX2 ! ! D72 D(21,19,22,25) 113.0209 estimate D2E/DX2 ! ! D73 D(19,22,25,26) -80.2043 estimate D2E/DX2 ! ! D74 D(19,22,25,27) 164.0834 estimate D2E/DX2 ! ! D75 D(19,22,25,28) 40.9386 estimate D2E/DX2 ! ! D76 D(23,22,25,26) 42.6163 estimate D2E/DX2 ! ! D77 D(23,22,25,27) -73.096 estimate D2E/DX2 ! ! D78 D(23,22,25,28) 163.7592 estimate D2E/DX2 ! ! D79 D(24,22,25,26) 157.8863 estimate D2E/DX2 ! ! D80 D(24,22,25,27) 42.174 estimate D2E/DX2 ! ! D81 D(24,22,25,28) -80.9708 estimate D2E/DX2 ! ! D82 D(22,25,28,1) -10.9989 estimate D2E/DX2 ! ! D83 D(22,25,28,29) 108.705 estimate D2E/DX2 ! ! D84 D(22,25,28,30) -132.7154 estimate D2E/DX2 ! ! D85 D(26,25,28,1) 110.4689 estimate D2E/DX2 ! ! D86 D(26,25,28,29) -129.8273 estimate D2E/DX2 ! ! D87 D(26,25,28,30) -11.2477 estimate D2E/DX2 ! ! D88 D(27,25,28,1) -133.8515 estimate D2E/DX2 ! ! D89 D(27,25,28,29) -14.1476 estimate D2E/DX2 ! ! D90 D(27,25,28,30) 104.432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 180 maximum allowed number of steps= 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686655 -0.953218 -0.974571 2 6 0 -1.270327 -0.929124 -0.781097 3 6 0 -0.506947 0.136292 -0.457660 4 6 0 0.893191 0.166319 -0.871769 5 1 0 2.531088 -0.990423 -1.655413 6 1 0 -0.867615 -1.754273 -1.366892 7 6 0 -2.705486 -1.076147 -0.382784 8 1 0 -3.346154 -0.869053 -1.266012 9 1 0 -2.914186 -2.125881 -0.097500 10 6 0 -3.084649 -0.136835 0.771711 11 1 0 -4.183894 -0.127688 0.913025 12 1 0 -2.649245 -0.514002 1.720611 13 6 0 -2.573662 1.282042 0.484373 14 1 0 -2.878488 1.971711 1.292560 15 1 0 -3.046733 1.662723 -0.442292 16 6 0 -1.046966 1.304881 0.326585 17 1 0 -0.743092 2.254259 -0.156658 18 1 0 -0.567827 1.303696 1.326462 19 6 0 1.792431 1.348464 -0.652517 20 1 0 2.423482 1.590036 -1.524038 21 1 0 1.244606 2.268235 -0.400753 22 6 0 2.693859 0.875891 0.552701 23 1 0 2.701319 1.670205 1.315780 24 1 0 3.729065 0.783763 0.177688 25 6 0 2.305404 -0.462190 1.257199 26 1 0 1.479175 -0.251394 1.954710 27 1 0 3.165407 -0.794688 1.860967 28 6 0 1.844978 -1.656622 0.328482 29 1 0 2.607788 -2.452512 0.291688 30 1 0 0.920218 -2.110911 0.726596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.963403 0.000000 3 C 2.503222 1.349990 0.000000 4 C 1.376051 2.426732 1.460402 0.000000 5 H 1.085356 3.901146 3.454527 2.152872 0.000000 6 H 2.705531 1.089130 2.128619 2.652218 3.495410 7 C 4.433534 1.496646 2.511810 3.838399 5.389679 8 H 5.041943 2.132559 3.118533 4.381720 5.891378 9 H 4.828264 2.145182 3.322942 4.511074 5.776449 10 C 5.146001 2.516088 2.868885 4.314643 6.177058 11 H 6.221564 3.464278 3.932989 5.389687 7.241006 12 H 5.124153 2.886570 3.123650 4.442085 6.201642 13 C 5.027445 2.861704 2.543910 3.886262 5.983415 14 H 5.876702 3.911659 3.472210 4.708431 6.835810 15 H 5.434283 3.160392 2.963231 4.236352 6.294675 16 C 3.776864 2.503523 1.507402 2.548840 4.690331 17 H 4.106161 3.286613 2.152243 2.747417 4.847111 18 H 3.933332 3.149730 2.132986 2.874095 4.874201 19 C 2.326510 3.818956 2.606620 1.501390 2.649869 20 H 2.704250 4.532367 3.440632 2.189570 2.586041 21 H 3.301883 4.085664 2.759775 2.182521 3.721298 22 C 2.587017 4.555422 3.437004 2.403126 2.895754 23 H 3.627340 5.189160 3.973783 3.211911 3.991980 24 H 2.918260 5.370956 4.332053 3.086224 2.818358 25 C 2.367437 4.142286 3.347871 2.630945 2.968716 26 H 3.019320 3.937476 3.148731 2.916650 3.832189 27 H 3.201892 5.164718 4.441727 3.681623 3.578491 28 C 1.489225 3.386081 3.060084 2.381095 2.202364 29 H 2.167898 4.302482 4.118859 3.339424 2.436142 30 H 2.195825 2.910025 2.913620 2.782315 3.086157 6 7 8 9 10 6 H 0.000000 7 C 2.192280 0.000000 8 H 2.633808 1.110601 0.000000 9 H 2.436781 1.107648 1.769642 0.000000 10 C 3.479219 1.535881 2.181019 2.177358 0.000000 11 H 4.340680 2.182747 2.449415 2.574120 1.108329 12 H 3.774275 2.177944 3.087339 2.444151 1.110064 13 C 3.944235 2.516027 2.878854 3.473971 1.535214 14 H 4.999925 3.482262 3.851616 4.327101 2.181686 15 H 4.156838 2.760688 2.679190 3.806569 2.171094 16 C 3.501208 2.987170 3.542403 3.928929 2.535515 17 H 4.189093 3.872173 4.214460 4.889046 3.473052 18 H 4.085976 3.626949 4.377312 4.392615 2.952503 19 C 4.148874 5.116908 5.630170 5.876339 5.293434 20 H 4.694722 5.892139 6.277133 6.658359 6.212250 21 H 4.644941 5.175755 5.627284 6.057703 5.089350 22 C 4.825629 5.817088 6.544792 6.394026 5.870667 23 H 5.626817 6.297707 7.048788 6.923982 6.085954 24 H 5.473282 6.721372 7.407752 7.257723 6.901236 25 C 4.315482 5.308060 6.202599 5.643332 5.421644 26 H 4.335794 4.863690 5.834240 5.198739 4.716047 27 H 5.254060 6.291345 7.223846 6.524501 6.378279 28 C 3.200311 4.642152 5.487306 4.801178 5.177589 29 H 3.913675 5.529934 6.354777 5.545300 6.164140 30 H 2.776010 3.930291 4.869767 3.921991 4.465196 11 12 13 14 15 11 H 0.000000 12 H 1.776677 0.000000 13 C 2.182643 2.181690 0.000000 14 H 2.501121 2.532696 1.105318 0.000000 15 H 2.517060 3.094233 1.107891 1.770167 0.000000 16 C 3.498068 2.796237 1.534998 2.175372 2.172163 17 H 4.319376 3.849783 2.169588 2.596148 2.395467 18 H 3.910976 2.791358 2.175536 2.405524 3.066328 19 C 6.351882 5.369265 4.512172 5.097965 4.853912 20 H 7.248950 6.378658 5.394444 6.015795 5.576622 21 H 6.077423 5.234797 4.041682 4.467118 4.334047 22 C 6.959920 5.643100 5.283598 5.727064 5.879074 23 H 7.127467 5.793374 5.354188 5.587995 6.010905 24 H 7.999149 6.689368 6.329827 6.805433 6.860640 25 C 6.507022 4.976543 5.238787 5.726942 6.004073 26 H 5.759406 4.143382 4.575894 4.936584 5.467477 27 H 7.440142 5.823114 6.256575 6.671186 7.066439 28 C 6.247130 4.841657 5.308901 6.033687 5.961626 29 H 7.205401 5.782390 6.389949 7.118618 7.031891 30 H 5.479041 4.034755 4.876269 5.605202 5.598510 16 17 18 19 20 16 C 0.000000 17 H 1.107782 0.000000 18 H 1.108751 1.770292 0.000000 19 C 3.003784 2.737740 3.080451 0.000000 20 H 3.943365 3.512565 4.141892 1.102783 0.000000 21 H 2.590053 2.002678 2.683006 1.099762 1.763936 22 C 3.772126 3.770374 3.379396 1.577482 2.212680 23 H 3.893791 3.791195 3.289644 2.191754 2.854503 24 H 4.806684 4.719569 4.478090 2.181440 2.291396 25 C 3.902175 4.321043 3.373219 2.681161 3.458447 26 H 3.384401 3.959121 2.646359 3.074948 4.047748 27 H 4.950415 5.351939 4.315779 3.577117 4.206616 28 C 4.139305 4.714706 3.947287 3.161592 3.782497 29 H 5.241798 5.795093 5.026369 4.000469 4.435428 30 H 3.962002 4.754098 3.772752 3.824916 4.584993 21 22 23 24 25 21 H 0.000000 22 C 2.224417 0.000000 23 H 2.329407 1.101490 0.000000 24 H 2.951404 1.104886 1.771241 0.000000 25 C 3.365905 1.561306 2.169629 2.178200 0.000000 26 H 3.457132 2.170681 2.365251 3.048174 1.101640 27 H 4.264546 2.173649 2.566769 2.375425 1.102132 28 C 4.036921 2.680391 3.574333 3.086746 1.581510 29 H 4.962176 3.339731 4.249036 3.426913 2.232718 30 H 4.533549 3.478078 4.220936 4.070634 2.217783 26 27 28 29 30 26 H 0.000000 27 H 1.774073 0.000000 28 C 2.180159 2.198857 0.000000 29 H 2.980659 2.349884 1.103029 0.000000 30 H 2.297499 2.839034 1.104561 1.775874 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.714446 1.084837 -0.815327 2 6 0 1.243259 1.093133 -0.631836 3 6 0 0.504746 -0.028990 -0.498001 4 6 0 -0.896386 -0.017612 -0.909672 5 1 0 -2.562752 1.221145 -1.478496 6 1 0 0.819921 1.998451 -1.064718 7 6 0 2.676788 1.200464 -0.215394 8 1 0 3.317544 1.164447 -1.121799 9 1 0 2.864026 2.188940 0.248007 10 6 0 3.081797 0.083302 0.757667 11 1 0 4.181648 0.074128 0.894178 12 1 0 2.642879 0.279891 1.758140 13 6 0 2.600348 -1.274953 0.228296 14 1 0 2.923954 -2.087751 0.903846 15 1 0 3.077107 -1.478034 -0.750929 16 6 0 1.073766 -1.303898 0.070407 17 1 0 0.788247 -2.161251 -0.570378 18 1 0 0.599529 -1.487303 1.055695 19 6 0 -1.768693 -1.239549 -0.898614 20 1 0 -2.398537 -1.339790 -1.798269 21 1 0 -1.199830 -2.176695 -0.811272 22 6 0 -2.674357 -1.003969 0.371316 23 1 0 -2.660906 -1.918879 0.984536 24 1 0 -3.713111 -0.871025 0.019050 25 6 0 -2.311650 0.199455 1.297539 26 1 0 -1.477696 -0.111058 1.946933 27 1 0 -3.175753 0.402674 1.950781 28 6 0 -1.881728 1.547156 0.590400 29 1 0 -2.661800 2.320171 0.693397 30 1 0 -0.965141 1.945690 1.060606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7649886 0.6272837 0.5603371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.239832981927 2.050044199889 -1.540744179246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.349419081975 2.065721420529 -1.193997618077 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 0.953832338194 -0.054782662649 -0.941084655548 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.693923722717 -0.033282078173 -1.719031267553 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.842900135118 2.307629373347 -2.793951960334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.549425247837 3.776525558121 -2.012025179020 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 C7 Shell 7 SP 6 bf 19 - 22 5.058396938556 2.268547429063 -0.407035986848 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 H8 Shell 8 S 6 bf 23 - 23 6.269250337294 2.200485383763 -2.119892777002 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 24 - 24 5.412225522509 4.136496889463 0.468665398636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.823751963275 0.157417297017 1.431782768361 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 H11 Shell 11 S 6 bf 29 - 29 7.902170259483 0.140081161275 1.689750797833 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.994317152552 0.528917279096 3.322402934770 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 C13 Shell 13 SP 6 bf 31 - 34 4.913945936947 -2.409312926821 0.431417721759 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 H14 Shell 14 S 6 bf 35 - 35 5.525472712106 -3.945277587552 1.708022236013 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 36 - 36 5.814889696484 -2.793078779331 -1.419049369790 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 C16 Shell 16 SP 6 bf 37 - 40 2.029124031168 -2.464009262326 0.133050503136 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 H17 Shell 17 S 6 bf 41 - 41 1.489571843254 -4.084173135404 -1.077857516142 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 H18 Shell 18 S 6 bf 42 - 42 1.132946023256 -2.810594856434 1.994974008309 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 C19 Shell 19 SP 6 bf 43 - 46 -3.342344778570 -2.342407786239 -1.698134426420 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 H20 Shell 20 S 6 bf 47 - 47 -4.532577684729 -2.531835378110 -3.398236300580 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 H21 Shell 21 S 6 bf 48 - 48 -2.267350295286 -4.113357221695 -1.533081945480 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 C22 Shell 22 SP 6 bf 49 - 52 -5.053802806788 -1.897226314093 0.701685245720 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 H23 Shell 23 S 6 bf 53 - 53 -5.028383404737 -3.626155339094 1.860503456237 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 H24 Shell 24 S 6 bf 54 - 54 -7.016762342730 -1.645999242236 0.035999759446 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 C25 Shell 25 SP 6 bf 55 - 58 -4.368386029991 0.376915543983 2.451993760600 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 H26 Shell 26 S 6 bf 59 - 59 -2.792439927995 -0.209869134353 3.679169743535 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 H27 Shell 27 S 6 bf 60 - 60 -6.001303435360 0.760943754201 3.686441346633 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 C28 Shell 28 SP 6 bf 61 - 64 -3.555950919577 2.923700378651 1.115694786001 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 H29 Shell 29 S 6 bf 65 - 65 -5.030073075168 4.384488351069 1.310331299285 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 H30 Shell 30 S 6 bf 66 - 66 -1.823852796916 3.676821490895 2.004254156349 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.4769350173 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.672433031320E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0015 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09698 -1.06581 -0.96655 -0.95877 -0.93469 Alpha occ. eigenvalues -- -0.90102 -0.80378 -0.78143 -0.75769 -0.73279 Alpha occ. eigenvalues -- -0.66572 -0.63166 -0.59390 -0.57721 -0.55313 Alpha occ. eigenvalues -- -0.54938 -0.53808 -0.52738 -0.50770 -0.49685 Alpha occ. eigenvalues -- -0.47768 -0.47642 -0.46863 -0.46252 -0.44528 Alpha occ. eigenvalues -- -0.43562 -0.42654 -0.41601 -0.41014 -0.40588 Alpha occ. eigenvalues -- -0.39563 -0.35400 -0.28293 Alpha virt. eigenvalues -- 0.00768 0.07629 0.14197 0.14555 0.14959 Alpha virt. eigenvalues -- 0.15409 0.15574 0.16844 0.17275 0.17853 Alpha virt. eigenvalues -- 0.18271 0.18839 0.19766 0.20479 0.20720 Alpha virt. eigenvalues -- 0.21159 0.21474 0.21826 0.22434 0.22511 Alpha virt. eigenvalues -- 0.22749 0.23043 0.23247 0.23441 0.23719 Alpha virt. eigenvalues -- 0.23965 0.24044 0.24075 0.24185 0.24458 Alpha virt. eigenvalues -- 0.24538 0.25005 0.25256 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09698 -1.06581 -0.96655 -0.95877 -0.93469 1 1 C 1S 0.32807 -0.16474 0.08066 0.19772 -0.10827 2 1PX 0.03636 0.01334 -0.07006 0.07474 0.01530 3 1PY -0.10148 0.04045 0.08865 -0.00053 -0.08268 4 1PZ 0.07486 -0.04003 0.10179 0.02836 -0.10380 5 2 C 1S 0.17679 0.27705 0.01987 0.38009 0.17608 6 1PX -0.03351 0.06436 0.13550 -0.07685 0.10578 7 1PY -0.06034 -0.07541 0.08868 -0.04056 0.05804 8 1PZ 0.01669 0.04273 0.02370 -0.00708 0.01004 9 3 C 1S 0.28315 0.23067 -0.29981 0.29688 -0.07195 10 1PX -0.04601 0.13558 0.06701 -0.01833 -0.00839 11 1PY 0.00733 0.00204 0.08969 0.18783 0.09952 12 1PZ 0.00269 0.03004 0.00908 -0.05487 -0.04484 13 4 C 1S 0.38807 -0.09874 -0.25662 0.17851 0.07584 14 1PX -0.05607 0.11993 -0.08344 0.10911 -0.07311 15 1PY 0.01524 -0.01130 0.10122 0.15063 -0.09575 16 1PZ 0.06615 -0.00919 0.00154 0.02172 -0.03855 17 5 H 1S 0.11656 -0.06812 0.03813 0.05332 -0.02829 18 6 H 1S 0.06799 0.07919 0.01637 0.17776 0.08025 19 7 C 1S 0.11323 0.33727 0.29496 0.11593 0.34508 20 1PX -0.02785 -0.03754 0.03085 -0.09980 -0.01079 21 1PY -0.03039 -0.07948 -0.01577 0.04600 0.02372 22 1PZ 0.00605 0.02713 0.03307 -0.05400 -0.00110 23 8 H 1S 0.04372 0.13511 0.12819 0.04403 0.15136 24 9 H 1S 0.03960 0.12362 0.13611 0.05429 0.16616 25 10 C 1S 0.11617 0.36293 0.25949 -0.17618 0.10910 26 1PX -0.02814 -0.06000 0.01151 -0.00735 0.01521 27 1PY -0.00775 -0.01481 0.05982 0.09892 0.13834 28 1PZ -0.02458 -0.06857 -0.03262 -0.00928 -0.03303 29 11 H 1S 0.03978 0.13549 0.12181 -0.08490 0.05485 30 12 H 1S 0.04929 0.14819 0.10423 -0.07327 0.04208 31 13 C 1S 0.13262 0.35524 0.01298 -0.31384 -0.23785 32 1PX -0.03256 -0.03916 0.09854 0.00450 0.08527 33 1PY 0.02727 0.07977 0.06936 0.00712 0.06575 34 1PZ -0.00236 0.00492 0.02797 -0.02278 0.00683 35 14 H 1S 0.04785 0.13255 0.00297 -0.15246 -0.11841 36 15 H 1S 0.05452 0.14757 0.00912 -0.13031 -0.09580 37 16 C 1S 0.19337 0.29434 -0.28184 -0.16660 -0.31228 38 1PX -0.01341 0.07795 0.07688 -0.08969 -0.04593 39 1PY 0.04575 0.05981 -0.02180 0.08292 0.02051 40 1PZ -0.01610 -0.00369 0.04073 -0.04038 -0.01279 41 17 H 1S 0.08515 0.10260 -0.14842 -0.08923 -0.13249 42 18 H 1S 0.08670 0.11049 -0.12193 -0.08342 -0.13726 43 19 C 1S 0.31031 -0.14471 -0.23849 -0.22370 0.33387 44 1PX 0.01606 0.02408 -0.07484 0.06465 -0.04266 45 1PY 0.08847 -0.04373 -0.01060 0.04728 -0.00322 46 1PZ 0.05197 -0.02640 0.02239 -0.05165 0.01817 47 20 H 1S 0.11655 -0.06102 -0.09508 -0.10064 0.15741 48 21 H 1S 0.12046 -0.03726 -0.13375 -0.11219 0.13420 49 22 C 1S 0.28474 -0.17275 0.05381 -0.31227 0.23181 50 1PX 0.05884 -0.02283 -0.03498 -0.00705 0.01937 51 1PY 0.05302 -0.03290 0.07474 0.02487 -0.07044 52 1PZ -0.02902 0.01112 0.09364 0.01110 -0.08865 53 23 H 1S 0.10597 -0.06414 0.01922 -0.15205 0.11091 54 24 H 1S 0.11483 -0.07394 0.03180 -0.13960 0.10630 55 25 C 1S 0.27733 -0.17067 0.30381 -0.12334 -0.13886 56 1PX 0.02189 -0.00309 -0.00189 0.03998 -0.03518 57 1PY -0.00016 -0.00027 0.06544 0.09886 -0.12792 58 1PZ -0.07930 0.04392 -0.00804 0.00564 -0.01776 59 26 H 1S 0.11834 -0.06555 0.12308 -0.05397 -0.06623 60 27 H 1S 0.09978 -0.06609 0.14485 -0.06234 -0.06705 61 28 C 1S 0.27734 -0.15852 0.32830 0.13734 -0.32652 62 1PX 0.00694 0.01062 -0.03390 0.04246 0.00403 63 1PY -0.08974 0.04836 -0.03480 0.01773 0.00428 64 1PZ -0.04664 0.02078 0.02535 -0.05815 -0.00649 65 29 H 1S 0.09511 -0.05973 0.15103 0.05079 -0.14924 66 30 H 1S 0.10922 -0.05257 0.13279 0.07622 -0.14557 6 7 8 9 10 O O O O O Eigenvalues -- -0.90102 -0.80378 -0.78143 -0.75769 -0.73279 1 1 C 1S 0.36073 -0.02032 -0.21107 -0.26572 -0.13407 2 1PX 0.01929 -0.10451 0.07292 -0.01978 0.08106 3 1PY -0.07426 0.09769 -0.04800 0.12917 -0.14180 4 1PZ -0.02811 0.07645 0.03138 0.12345 -0.06238 5 2 C 1S -0.24863 -0.05592 -0.27713 0.16512 0.07632 6 1PX 0.02824 0.21576 -0.02485 -0.13231 0.07018 7 1PY 0.05863 0.09337 -0.07623 -0.06174 0.11987 8 1PZ -0.00286 0.03165 0.03606 -0.02032 -0.04910 9 3 C 1S -0.21648 -0.15881 0.15538 0.09448 -0.13263 10 1PX -0.12427 0.08019 -0.17567 0.06391 -0.07969 11 1PY -0.02816 -0.19493 -0.17097 0.14784 0.05274 12 1PZ -0.02205 0.07816 0.01531 -0.04248 -0.07596 13 4 C 1S 0.24978 -0.16016 0.17102 -0.14383 0.17592 14 1PX -0.17850 -0.09373 0.15061 0.10029 -0.06401 15 1PY 0.07382 -0.14016 -0.13894 -0.17231 -0.09158 16 1PZ -0.03523 -0.01464 0.04604 -0.00310 -0.05187 17 5 H 1S 0.16281 0.01784 -0.14724 -0.14709 -0.09275 18 6 H 1S -0.08943 -0.03338 -0.16860 0.07892 0.08598 19 7 C 1S -0.00558 0.29494 0.03101 -0.20843 0.08897 20 1PX 0.10556 0.00371 0.16681 -0.07688 -0.04041 21 1PY -0.04017 0.10686 -0.05658 -0.07795 0.08441 22 1PZ 0.06647 -0.05949 0.14297 0.01493 -0.12136 23 8 H 1S 0.00314 0.15693 0.00288 -0.12467 0.08532 24 9 H 1S 0.00319 0.17233 0.03586 -0.13856 0.05178 25 10 C 1S 0.25072 -0.21282 0.29073 0.09890 -0.19537 26 1PX 0.03783 -0.04382 0.07372 0.01590 -0.01493 27 1PY -0.04139 0.15040 0.13609 -0.11600 -0.08460 28 1PZ 0.01290 -0.06990 0.07491 0.04826 -0.09699 29 11 H 1S 0.13487 -0.12687 0.17887 0.05831 -0.10472 30 12 H 1S 0.10617 -0.10505 0.16725 0.05318 -0.14628 31 13 C 1S 0.15973 -0.16516 -0.28822 0.08927 0.23332 32 1PX 0.09230 -0.16385 0.02124 0.11970 0.06815 33 1PY 0.03399 -0.05837 0.13701 0.04216 -0.13202 34 1PZ 0.04033 -0.06047 0.05606 0.03311 -0.05700 35 14 H 1S 0.08721 -0.09909 -0.16556 0.05470 0.15644 36 15 H 1S 0.07086 -0.07597 -0.16698 0.04700 0.16891 37 16 C 1S -0.13264 0.28764 0.02543 -0.21887 -0.12098 38 1PX 0.06557 -0.07648 -0.20862 0.04577 0.12221 39 1PY -0.05257 -0.08548 0.07085 0.07167 -0.08940 40 1PZ 0.03003 -0.00214 -0.02912 -0.02550 -0.00737 41 17 H 1S -0.05374 0.18617 0.02365 -0.11801 -0.02391 42 18 H 1S -0.05740 0.15212 0.04317 -0.12960 -0.07756 43 19 C 1S 0.11625 0.21086 0.01790 0.31322 0.13380 44 1PX 0.05288 0.01760 0.16388 -0.01863 0.14711 45 1PY 0.08919 -0.08744 0.01659 -0.16707 0.06142 46 1PZ -0.08606 -0.05572 -0.02964 -0.05965 -0.12139 47 20 H 1S 0.06897 0.11927 -0.03505 0.18621 0.06421 48 21 H 1S 0.01731 0.15457 0.05123 0.20826 0.06396 49 22 C 1S -0.28728 -0.14628 -0.19148 -0.07587 -0.29075 50 1PX 0.03933 0.04770 0.07656 0.04628 0.13008 51 1PY -0.01716 -0.03919 0.06013 -0.09408 0.12743 52 1PZ -0.13290 -0.11007 0.06132 -0.13593 0.04224 53 23 H 1S -0.16513 -0.08210 -0.09582 -0.03265 -0.18297 54 24 H 1S -0.12865 -0.07367 -0.13734 -0.04047 -0.20607 55 25 C 1S -0.34287 -0.11007 0.19163 -0.09200 0.29793 56 1PX 0.04661 0.04319 0.04658 0.04827 0.05073 57 1PY 0.09031 0.13553 0.05041 0.15448 0.05130 58 1PZ -0.05141 -0.01943 0.09720 0.00487 0.16097 59 26 H 1S -0.16991 -0.05694 0.13613 -0.04425 0.20466 60 27 H 1S -0.18515 -0.06194 0.10566 -0.04503 0.17612 61 28 C 1S 0.05824 0.25281 0.00371 0.29344 -0.12606 62 1PX 0.03739 -0.02139 0.00415 0.00616 -0.00674 63 1PY 0.03376 0.08326 -0.04319 0.13904 -0.12504 64 1PZ -0.14641 0.01262 0.14127 0.12587 0.16072 65 29 H 1S 0.01731 0.15710 -0.00932 0.19536 -0.09810 66 30 H 1S 0.01141 0.12125 0.02762 0.19929 -0.04649 11 12 13 14 15 O O O O O Eigenvalues -- -0.66572 -0.63166 -0.59390 -0.57721 -0.55313 1 1 C 1S 0.16527 -0.05954 -0.08875 -0.20363 0.04679 2 1PX -0.18339 0.16163 0.14989 0.04487 0.25759 3 1PY -0.00152 -0.04088 -0.15525 -0.16407 -0.07516 4 1PZ -0.15509 0.06735 0.17906 -0.02118 -0.16461 5 2 C 1S 0.18296 0.16430 -0.02553 0.00568 -0.10090 6 1PX -0.00999 -0.07554 0.13770 0.04665 -0.08838 7 1PY -0.04350 0.35421 -0.12391 0.04120 -0.12524 8 1PZ 0.03995 -0.05593 0.16072 0.02304 0.03983 9 3 C 1S -0.07044 -0.21343 -0.04838 -0.00792 -0.00716 10 1PX 0.28364 -0.16158 0.13059 -0.04537 0.02233 11 1PY 0.06629 0.10216 0.00716 -0.02629 0.12475 12 1PZ 0.08049 0.01201 0.16712 -0.00049 -0.02583 13 4 C 1S -0.18808 0.04663 0.00655 0.16674 0.03666 14 1PX -0.23229 -0.00995 -0.19786 -0.05347 0.00385 15 1PY 0.01454 0.06425 0.01497 -0.10026 0.30641 16 1PZ -0.10612 0.04559 0.12759 -0.05328 -0.14122 17 5 H 1S 0.22668 -0.14111 -0.21291 -0.12910 -0.04268 18 6 H 1S 0.05773 0.30152 -0.15657 0.00313 -0.10148 19 7 C 1S -0.15835 -0.07742 0.02478 0.01157 0.04251 20 1PX -0.18351 -0.10756 -0.14960 -0.07861 0.12479 21 1PY -0.09855 0.18441 -0.11717 0.06026 -0.02465 22 1PZ 0.08202 0.07174 0.04208 0.04579 0.09445 23 8 H 1S -0.18186 -0.11739 -0.06883 -0.05294 0.01727 24 9 H 1S -0.12791 0.08003 -0.06546 0.04660 0.04769 25 10 C 1S 0.12511 0.07809 -0.03384 -0.01241 -0.01747 26 1PX -0.08347 0.03098 -0.25276 -0.11270 -0.06517 27 1PY 0.00441 0.00098 -0.01996 -0.00011 0.11678 28 1PZ 0.14471 0.27755 -0.06503 0.08684 -0.04660 29 11 H 1S 0.01701 0.08024 -0.19185 -0.07550 -0.05932 30 12 H 1S 0.16037 0.19315 0.00939 0.07712 -0.00478 31 13 C 1S -0.13812 -0.05321 0.03127 0.01701 -0.00091 32 1PX -0.13003 -0.05981 -0.12509 -0.08771 -0.14346 33 1PY 0.12231 -0.11909 0.13875 -0.01084 -0.01666 34 1PZ 0.09978 0.23095 0.03102 0.10149 -0.03386 35 14 H 1S -0.10753 0.11346 -0.06640 0.03901 -0.03621 36 15 H 1S -0.17081 -0.15940 -0.05881 -0.07773 -0.02046 37 16 C 1S 0.10288 0.10073 -0.01651 0.02487 0.04187 38 1PX 0.00341 -0.05735 0.11784 0.05615 0.12692 39 1PY 0.03854 -0.26208 0.19129 0.03509 -0.04701 40 1PZ 0.07958 0.22065 0.12690 0.08227 0.05642 41 17 H 1S 0.00176 0.10816 -0.18522 -0.06507 -0.00394 42 18 H 1S 0.08733 0.22324 0.01495 0.03034 0.02309 43 19 C 1S 0.12413 -0.02731 0.01581 -0.03397 -0.00573 44 1PX -0.06254 0.03347 -0.05181 -0.09014 -0.23190 45 1PY -0.02657 -0.02099 0.15194 0.32736 -0.13050 46 1PZ -0.16230 0.08547 0.16136 -0.12942 -0.26981 47 20 H 1S 0.16751 -0.07197 -0.07553 0.06993 0.25201 48 21 H 1S 0.04579 0.02425 -0.10557 -0.25313 -0.02447 49 22 C 1S -0.17777 0.03269 0.03410 0.03902 -0.03069 50 1PX 0.04243 0.05900 0.19373 -0.28330 -0.21542 51 1PY 0.11269 -0.06821 0.02635 0.22544 -0.21070 52 1PZ -0.02879 0.02883 -0.08272 -0.18625 -0.00725 53 23 H 1S -0.15209 0.06501 -0.02938 -0.18916 0.10450 54 24 H 1S -0.08964 -0.03514 -0.09164 0.26114 0.11228 55 25 C 1S 0.17341 -0.04144 -0.02932 -0.03119 -0.01942 56 1PX -0.03559 0.10554 0.26989 -0.28216 0.03959 57 1PY 0.02757 -0.04220 -0.03174 0.17425 0.03942 58 1PZ 0.09950 -0.00073 -0.12844 -0.11716 0.29994 59 26 H 1S 0.09448 0.04536 0.07939 -0.24203 0.12889 60 27 H 1S 0.13904 -0.08027 -0.21597 0.11513 0.09958 61 28 C 1S -0.14785 0.01768 0.03208 0.05328 -0.01059 62 1PX -0.11324 0.14895 0.22252 -0.18467 0.26087 63 1PY -0.11250 0.00609 -0.14311 0.06825 0.12932 64 1PZ -0.03918 0.03663 0.04852 0.18027 0.18455 65 29 H 1S -0.07048 -0.05585 -0.15761 0.15982 -0.05661 66 30 H 1S -0.15972 0.10483 0.11337 -0.01183 0.23071 16 17 18 19 20 O O O O O Eigenvalues -- -0.54938 -0.53808 -0.52738 -0.50770 -0.49685 1 1 C 1S -0.06220 -0.02795 0.00201 -0.05265 -0.06307 2 1PX 0.10089 0.05225 0.01359 -0.19968 0.02121 3 1PY -0.11038 -0.07161 0.01473 -0.03485 -0.09948 4 1PZ 0.12086 -0.17464 0.07773 -0.27656 -0.03270 5 2 C 1S 0.08550 0.09459 -0.01578 0.01576 0.01327 6 1PX -0.10133 0.16756 -0.04717 -0.08057 -0.18670 7 1PY 0.03423 0.13068 -0.02471 -0.08051 -0.28826 8 1PZ -0.14043 -0.07735 0.10497 0.01731 -0.00886 9 3 C 1S -0.07378 -0.16797 0.00246 0.10400 -0.05366 10 1PX 0.11898 0.02650 0.01531 0.15668 0.08788 11 1PY 0.03841 -0.10348 0.04088 -0.03344 0.37410 12 1PZ -0.06058 -0.09576 -0.06884 0.03515 -0.09898 13 4 C 1S -0.08622 0.16568 -0.00772 -0.02792 0.03528 14 1PX -0.12707 -0.13228 0.02317 -0.12978 -0.10006 15 1PY 0.08748 -0.09360 0.00099 -0.15237 0.02420 16 1PZ 0.01877 -0.13824 0.01703 -0.07815 -0.01743 17 5 H 1S -0.14679 0.01987 -0.04051 0.20344 -0.05016 18 6 H 1S 0.12945 0.10503 -0.04030 -0.02265 -0.12058 19 7 C 1S -0.08469 -0.05921 0.00418 -0.02202 0.03283 20 1PX 0.12124 -0.19656 -0.10990 0.05932 0.22454 21 1PY -0.14357 -0.23855 0.13250 0.21064 -0.19527 22 1PZ -0.10764 -0.05867 0.42474 0.05514 0.02111 23 8 H 1S 0.07394 -0.06974 -0.29022 -0.02312 0.10326 24 9 H 1S -0.14884 -0.22165 0.20278 0.15208 -0.07994 25 10 C 1S 0.08199 0.09738 -0.00029 -0.05109 -0.00528 26 1PX 0.31005 -0.09229 -0.15545 0.21292 0.04162 27 1PY 0.04641 -0.04017 0.28963 0.05833 0.21845 28 1PZ -0.09639 -0.08009 0.16224 0.14289 -0.09165 29 11 H 1S 0.25046 -0.02403 -0.09986 0.14428 0.01844 30 12 H 1S -0.10109 0.01484 0.17966 0.01455 -0.04695 31 13 C 1S -0.10356 -0.03989 0.02537 -0.01204 -0.03508 32 1PX 0.03074 -0.05917 -0.10819 0.06879 -0.18996 33 1PY 0.03559 0.22985 -0.16599 -0.20464 -0.15855 34 1PZ -0.24927 -0.17462 -0.26432 -0.01397 0.06013 35 14 H 1S -0.17229 -0.23119 -0.03992 0.11465 0.05585 36 15 H 1S 0.11003 0.04195 0.16166 0.05030 -0.09371 37 16 C 1S 0.11090 0.04437 -0.03018 0.00808 0.00022 38 1PX -0.04688 0.04892 0.18848 -0.04573 0.17416 39 1PY -0.19141 -0.08702 -0.12996 0.09743 -0.26387 40 1PZ -0.19696 -0.17686 -0.34985 -0.07118 0.19723 41 17 H 1S 0.23786 0.13552 0.17306 -0.02960 0.03732 42 18 H 1S -0.03411 -0.09227 -0.27661 -0.03408 0.10631 43 19 C 1S -0.00238 -0.05395 0.00399 -0.00270 0.03536 44 1PX -0.19321 0.22358 0.04796 -0.11677 0.09286 45 1PY 0.09075 0.15474 -0.04798 0.32367 0.02670 46 1PZ -0.01932 0.05495 0.03265 0.08672 0.19853 47 20 H 1S 0.07795 -0.16084 -0.03533 -0.02208 -0.14611 48 21 H 1S -0.10960 -0.02526 0.05743 -0.24585 0.04882 49 22 C 1S 0.01408 0.03889 0.00347 0.05241 0.01889 50 1PX -0.03164 0.01329 0.02819 0.16120 0.21090 51 1PY 0.16951 -0.14481 0.04586 -0.03283 -0.02956 52 1PZ -0.18562 0.17206 0.01899 -0.08664 0.02409 53 23 H 1S -0.16891 0.17558 -0.01905 0.01250 0.04153 54 24 H 1S 0.08217 -0.04287 -0.01901 -0.06478 -0.14896 55 25 C 1S 0.02977 -0.07057 0.02084 -0.02943 -0.00638 56 1PX 0.09059 -0.04875 -0.02323 0.26182 -0.09773 57 1PY 0.07895 -0.08261 0.00265 -0.09208 0.02756 58 1PZ -0.15493 0.12400 -0.07957 0.07645 -0.06849 59 26 H 1S -0.02055 0.00464 -0.04439 0.18328 -0.09515 60 27 H 1S -0.09174 0.03471 -0.01054 -0.14791 0.02857 61 28 C 1S 0.00958 0.03359 0.00445 -0.00478 0.01130 62 1PX 0.11377 0.00959 -0.01613 0.03020 -0.24189 63 1PY -0.20354 0.28324 -0.07801 0.19543 0.07705 64 1PZ 0.04683 0.14660 -0.06110 0.23089 0.05663 65 29 H 1S -0.15204 0.16542 -0.03384 0.09927 0.17835 66 30 H 1S 0.03062 0.13539 -0.04567 0.14249 -0.10649 21 22 23 24 25 O O O O O Eigenvalues -- -0.47768 -0.47642 -0.46863 -0.46252 -0.44528 1 1 C 1S -0.01325 0.02701 0.02868 -0.02325 0.04179 2 1PX -0.03272 0.07811 0.02005 -0.22314 -0.10799 3 1PY -0.01287 -0.12467 -0.16211 0.11934 0.03246 4 1PZ -0.05155 -0.01549 -0.11626 -0.16291 -0.16670 5 2 C 1S -0.00530 0.07741 -0.03171 -0.00326 -0.00211 6 1PX -0.23468 0.22899 0.04770 0.03672 -0.11931 7 1PY 0.25583 -0.14946 0.04837 0.01647 -0.02543 8 1PZ 0.07606 0.26430 -0.07577 -0.02254 -0.00257 9 3 C 1S -0.02846 -0.01245 0.02768 -0.00808 -0.01372 10 1PX -0.12480 0.06676 -0.00570 -0.26739 0.09609 11 1PY 0.03108 0.03959 -0.10185 0.07852 0.04772 12 1PZ 0.19528 0.15650 -0.02644 -0.15153 0.03220 13 4 C 1S -0.01639 0.01031 0.00158 0.00201 -0.04655 14 1PX 0.00783 -0.12620 0.01211 0.27550 -0.06979 15 1PY 0.02532 0.08949 0.18775 -0.08282 -0.11761 16 1PZ 0.08786 0.04640 0.06695 0.00159 -0.01808 17 5 H 1S 0.03514 -0.03836 0.03933 0.21610 0.17328 18 6 H 1S 0.20292 -0.19679 0.01893 -0.00263 0.02448 19 7 C 1S -0.03073 0.03787 -0.01668 0.06555 -0.01424 20 1PX 0.08468 -0.31707 0.00549 -0.04641 0.11515 21 1PY 0.04230 -0.09991 0.11225 -0.28085 0.04624 22 1PZ 0.33572 0.10836 -0.14396 0.07902 0.02673 23 8 H 1S -0.18461 -0.18212 0.08038 -0.02775 0.02528 24 9 H 1S 0.13167 -0.05756 0.02360 -0.14089 0.05017 25 10 C 1S 0.01573 -0.02337 0.00113 0.04881 -0.01093 26 1PX 0.03092 0.15154 -0.04571 -0.28154 0.02802 27 1PY 0.04368 0.05957 -0.12034 0.09998 -0.00630 28 1PZ -0.31157 -0.07018 0.14918 -0.15291 -0.03278 29 11 H 1S 0.00153 0.09693 -0.01940 -0.21131 0.01328 30 12 H 1S -0.20121 -0.09565 0.09868 0.01952 -0.03851 31 13 C 1S 0.04881 -0.06135 0.01278 0.00007 0.01772 32 1PX 0.03354 0.37810 -0.05586 0.09235 -0.07513 33 1PY 0.19391 -0.21163 0.07884 -0.00564 0.02130 34 1PZ -0.28817 -0.01243 0.03230 0.06005 0.03614 35 14 H 1S -0.21341 0.16917 -0.03649 0.05469 -0.00329 36 15 H 1S 0.19642 0.12462 -0.04232 -0.00833 -0.04482 37 16 C 1S 0.03660 -0.05163 0.01640 -0.06756 -0.00933 38 1PX -0.03578 -0.36630 0.05873 -0.10578 0.08469 39 1PY 0.12731 -0.10786 0.07276 -0.27221 0.05638 40 1PZ 0.26275 0.04421 -0.15428 0.04353 0.03143 41 17 H 1S -0.16567 0.09435 0.02287 0.12486 -0.04921 42 18 H 1S 0.18994 0.13236 -0.12261 0.06578 -0.02012 43 19 C 1S 0.02492 -0.02530 -0.02070 -0.03539 0.01991 44 1PX -0.07418 0.05794 -0.12579 -0.09922 0.34919 45 1PY 0.00022 -0.05472 -0.13013 0.00749 -0.10770 46 1PZ 0.11749 0.06705 0.33757 0.06016 0.22347 47 20 H 1S -0.02585 -0.07760 -0.15927 -0.00597 -0.28208 48 21 H 1S -0.02017 0.06748 0.04614 -0.04891 0.23756 49 22 C 1S -0.00965 -0.02376 -0.01100 0.02996 0.01057 50 1PX 0.07600 -0.08662 0.06283 -0.08684 -0.18169 51 1PY -0.05157 -0.10279 -0.32696 0.06577 0.18337 52 1PZ -0.10841 -0.03866 -0.30288 -0.22044 -0.11123 53 23 H 1S -0.01747 0.03735 0.07618 -0.12350 -0.16913 54 24 H 1S -0.03713 0.04813 -0.00859 0.14610 0.18774 55 25 C 1S -0.00588 -0.02812 -0.00150 0.02399 -0.00085 56 1PX -0.04503 -0.10666 0.04215 0.28933 -0.15482 57 1PY 0.05744 0.13781 0.43815 0.05645 0.05924 58 1PZ 0.07745 0.07921 0.12075 -0.01615 -0.02707 59 26 H 1S 0.00004 -0.06514 -0.02000 0.16695 -0.11612 60 27 H 1S 0.06921 0.10697 0.09401 -0.16559 0.09325 61 28 C 1S -0.03459 -0.00658 -0.01615 -0.01553 -0.02140 62 1PX -0.12278 0.01430 -0.19875 -0.01637 0.38243 63 1PY 0.04998 -0.02318 -0.20844 -0.07636 -0.04031 64 1PZ 0.02843 0.07596 0.20506 0.10864 0.17150 65 29 H 1S 0.07805 -0.01737 0.00278 -0.03350 -0.23902 66 30 H 1S -0.06204 0.02123 -0.12760 0.00083 0.28819 26 27 28 29 30 O O O O O Eigenvalues -- -0.43562 -0.42654 -0.41601 -0.41014 -0.40588 1 1 C 1S 0.04793 0.02169 0.00596 0.00447 0.00943 2 1PX 0.11199 -0.11287 -0.01176 0.08158 0.02193 3 1PY 0.11107 0.15458 0.05374 -0.01630 -0.00656 4 1PZ 0.06657 0.25855 0.10810 -0.02270 -0.15787 5 2 C 1S -0.02286 0.04409 0.01241 0.01165 0.00107 6 1PX 0.03336 0.03935 -0.04796 0.19114 0.18135 7 1PY 0.00493 0.04185 -0.01089 -0.06604 0.19961 8 1PZ 0.01224 -0.02647 0.03995 0.11706 -0.01167 9 3 C 1S 0.01330 -0.01127 0.00141 -0.02676 0.03373 10 1PX -0.05174 -0.03290 0.04837 -0.07070 -0.13625 11 1PY -0.01417 -0.02690 0.00571 0.07202 -0.23324 12 1PZ 0.02232 0.01884 -0.06536 -0.01273 0.01979 13 4 C 1S -0.04567 0.04687 0.00233 0.07276 0.00618 14 1PX 0.04308 -0.00920 -0.03458 0.08725 0.17184 15 1PY 0.10271 -0.28279 -0.08506 0.09916 0.13081 16 1PZ 0.12662 0.07906 -0.00470 0.01584 0.00711 17 5 H 1S -0.05807 -0.02862 -0.03912 -0.03935 0.07713 18 6 H 1S -0.01747 0.04701 0.00236 -0.14276 0.09051 19 7 C 1S 0.01199 -0.00751 0.02754 -0.00660 0.02846 20 1PX -0.00661 -0.01061 -0.02385 -0.21674 -0.14185 21 1PY -0.03958 -0.17440 0.06505 0.12309 -0.25086 22 1PZ -0.08282 -0.03971 0.24811 -0.05569 0.06689 23 8 H 1S 0.06002 0.02345 -0.17481 -0.07566 -0.09467 24 9 H 1S -0.05096 -0.14867 0.14696 0.03724 -0.17321 25 10 C 1S 0.00638 -0.01116 0.03201 -0.01881 0.00102 26 1PX -0.08983 0.11876 0.10145 0.27043 0.20161 27 1PY -0.01114 0.25218 -0.19218 -0.09708 0.25937 28 1PZ 0.06647 0.05977 -0.37465 0.03904 -0.12107 29 11 H 1S -0.06290 0.09770 0.06399 0.22508 0.15945 30 12 H 1S 0.07820 0.03593 -0.33072 -0.08706 -0.12444 31 13 C 1S -0.00853 -0.01472 0.02679 0.01066 -0.00259 32 1PX 0.04746 -0.17089 -0.05800 -0.20773 -0.21411 33 1PY -0.01122 -0.22376 0.16112 0.06049 -0.25300 34 1PZ 0.01081 -0.09668 0.41479 -0.06876 0.10967 35 14 H 1S 0.01891 0.03880 0.11405 -0.12117 0.16412 36 15 H 1S 0.00767 0.03563 -0.34153 -0.02913 -0.12598 37 16 C 1S -0.00813 -0.00097 0.02308 0.01366 0.03063 38 1PX -0.04992 0.15869 0.06878 0.23133 0.17460 39 1PY -0.04772 0.07785 -0.11276 -0.01494 0.21243 40 1PZ -0.09103 0.10035 -0.23460 0.08040 -0.03827 41 17 H 1S 0.07045 -0.13917 0.17632 -0.05914 -0.14585 42 18 H 1S -0.04482 0.00853 -0.17527 -0.00795 -0.10845 43 19 C 1S 0.07912 0.02882 0.00975 -0.01486 -0.00605 44 1PX -0.24176 0.09451 -0.01950 0.11199 -0.15585 45 1PY 0.02270 0.22387 0.12815 -0.18010 -0.14278 46 1PZ 0.29303 0.01344 0.01784 0.05781 0.01621 47 20 H 1S -0.03957 -0.05309 -0.00840 -0.08752 0.07331 48 21 H 1S -0.04817 -0.11631 -0.08067 0.16251 0.01351 49 22 C 1S 0.00984 -0.05970 -0.01223 -0.00065 0.03525 50 1PX 0.21988 -0.18943 -0.00646 -0.20279 0.18386 51 1PY 0.18679 -0.26453 -0.10143 0.16686 0.08111 52 1PZ -0.31232 -0.12547 -0.05337 -0.13670 0.04285 53 23 H 1S -0.26520 0.08828 0.03775 -0.18452 -0.01647 54 24 H 1S -0.06277 0.11924 0.00117 0.21625 -0.12888 55 25 C 1S -0.00479 -0.05557 -0.01514 0.00289 0.04166 56 1PX -0.23482 0.03109 0.00266 0.25955 -0.10395 57 1PY -0.24945 0.13788 0.03496 -0.14490 -0.00840 58 1PZ 0.28813 0.33770 0.12743 0.06839 -0.17323 59 26 H 1S 0.04545 0.11883 0.03945 0.23432 -0.12825 60 27 H 1S 0.25259 0.13615 0.05844 -0.15758 0.00433 61 28 C 1S -0.08019 0.00188 0.00349 -0.02531 -0.00549 62 1PX 0.13118 0.07315 0.02056 -0.19344 0.04282 63 1PY 0.34397 -0.09794 -0.02121 0.14677 -0.00701 64 1PZ -0.20249 -0.26439 -0.11178 -0.04898 0.14688 65 29 H 1S 0.06147 -0.11862 -0.03184 0.18629 -0.02138 66 30 H 1S 0.07125 -0.06785 -0.03015 -0.12277 0.07613 31 32 33 34 35 O O O V V Eigenvalues -- -0.39563 -0.35400 -0.28293 0.00768 0.07629 1 1 C 1S -0.01997 -0.04372 -0.04616 0.09302 -0.09086 2 1PX -0.14746 -0.19030 -0.35920 0.35032 -0.16196 3 1PY 0.14848 -0.15228 -0.46502 0.42715 -0.12663 4 1PZ -0.03407 0.00222 0.19416 -0.24169 0.05832 5 2 C 1S 0.00206 0.00893 0.01273 0.00533 -0.00672 6 1PX 0.17388 -0.15461 0.11283 0.11963 0.15996 7 1PY -0.14336 0.15085 -0.11151 -0.15071 -0.14620 8 1PZ 0.10969 0.44092 -0.37398 -0.37865 -0.49054 9 3 C 1S 0.00293 0.02418 0.03764 -0.01032 -0.00160 10 1PX -0.19307 -0.21279 -0.01714 -0.03733 -0.18008 11 1PY 0.17910 0.17836 -0.04857 0.06042 0.20207 12 1PZ -0.12509 0.49357 -0.23368 0.22340 0.59618 13 4 C 1S 0.03178 -0.02019 -0.03682 -0.07472 0.06255 14 1PX 0.23046 -0.04125 -0.08469 -0.08945 0.06287 15 1PY -0.11150 -0.02951 0.03887 -0.03684 0.04515 16 1PZ 0.00234 0.35056 0.50143 0.52063 -0.38524 17 5 H 1S 0.12430 0.09594 0.08551 0.02005 -0.01670 18 6 H 1S -0.20327 0.00502 -0.00288 0.00126 -0.00451 19 7 C 1S 0.00424 -0.00006 0.00023 -0.00574 -0.00924 20 1PX -0.21814 0.05663 -0.03205 -0.00304 -0.00735 21 1PY 0.17162 -0.05957 0.02932 0.01438 0.01643 22 1PZ -0.08802 -0.16609 0.07464 0.01770 -0.01074 23 8 H 1S -0.04847 0.16059 -0.08973 -0.06673 -0.09249 24 9 H 1S 0.07215 -0.10836 0.06006 0.05082 0.06179 25 10 C 1S -0.00658 0.00054 0.01224 0.01149 0.01877 26 1PX 0.14512 -0.00030 -0.00490 -0.00582 -0.00982 27 1PY -0.18522 -0.04933 0.01830 0.01223 0.03280 28 1PZ 0.08001 0.04188 -0.02615 -0.01220 -0.02547 29 11 H 1S 0.13330 0.00744 -0.00192 -0.00278 0.00112 30 12 H 1S -0.01913 0.02895 -0.01459 -0.00342 -0.00198 31 13 C 1S 0.01080 0.00590 0.00881 0.00603 0.01311 32 1PX -0.11158 -0.08085 -0.01072 -0.00865 -0.02050 33 1PY 0.16342 0.00569 0.01266 0.00276 0.00250 34 1PZ -0.14028 0.02738 -0.00252 0.00085 -0.00135 35 14 H 1S -0.20452 -0.00943 -0.00791 -0.00079 0.00791 36 15 H 1S 0.04646 -0.05164 0.00177 -0.00449 -0.00278 37 16 C 1S -0.00537 -0.01157 -0.01779 -0.01713 0.00656 38 1PX 0.14166 0.09212 0.01386 0.01005 -0.02128 39 1PY -0.21415 -0.09892 -0.02532 -0.03523 0.02831 40 1PZ 0.15854 -0.18038 0.05618 -0.00573 -0.01333 41 17 H 1S 0.01581 0.14009 -0.03419 0.02871 0.08945 42 18 H 1S 0.08934 -0.17873 0.04390 -0.03758 -0.10072 43 19 C 1S 0.02200 -0.02052 -0.05076 0.07508 -0.03621 44 1PX -0.14965 0.00123 -0.05778 0.08566 -0.00682 45 1PY 0.11010 -0.00451 -0.11500 0.12997 -0.03313 46 1PZ -0.00724 -0.10502 -0.04513 -0.03141 -0.02863 47 20 H 1S 0.08720 0.07379 0.06130 0.07133 -0.05564 48 21 H 1S -0.13933 -0.00620 0.03707 -0.03771 0.02211 49 22 C 1S 0.02176 -0.03734 -0.06261 -0.01675 0.02818 50 1PX 0.19349 -0.06333 -0.06654 -0.04785 0.04696 51 1PY -0.07101 -0.01348 -0.00058 0.02311 -0.02629 52 1PZ 0.03024 0.10486 0.08389 0.07834 -0.08061 53 23 H 1S 0.08024 0.04093 0.00928 0.02072 -0.00673 54 24 H 1S -0.15888 0.00228 -0.00028 0.02308 -0.01076 55 25 C 1S 0.01635 -0.03007 -0.06938 0.03348 -0.00312 56 1PX -0.18051 -0.00965 -0.04471 0.03045 -0.01502 57 1PY 0.09201 -0.03386 -0.11337 0.10698 -0.04284 58 1PZ -0.06991 0.01219 0.08982 -0.05262 0.00014 59 26 H 1S -0.16319 -0.00715 0.00769 -0.02193 0.01300 60 27 H 1S 0.11006 -0.00913 0.02557 -0.02361 0.01815 61 28 C 1S 0.01515 -0.03903 -0.03340 -0.06633 0.05165 62 1PX 0.17942 -0.01988 0.05027 -0.03663 0.01837 63 1PY -0.11035 0.04648 0.09280 0.02735 -0.02266 64 1PZ 0.03457 0.08894 0.06408 0.13185 -0.10597 65 29 H 1S -0.16679 0.03025 0.02034 0.02516 -0.01823 66 30 H 1S 0.11290 0.03183 0.08308 -0.06613 0.03029 36 37 38 39 40 V V V V V Eigenvalues -- 0.14197 0.14555 0.14959 0.15409 0.15574 1 1 C 1S 0.03512 0.06990 0.04418 -0.06682 -0.00311 2 1PX 0.04792 -0.07748 0.04345 -0.03623 -0.05130 3 1PY 0.05755 0.14892 0.00956 -0.01282 -0.03612 4 1PZ -0.01949 0.23684 0.07304 -0.04065 0.05294 5 2 C 1S 0.02472 -0.06745 0.08484 0.00010 0.03575 6 1PX -0.01416 -0.04905 0.23927 0.02994 0.11141 7 1PY -0.04805 0.07026 0.00383 0.07214 -0.02452 8 1PZ -0.02029 -0.02961 0.05531 0.00335 0.01368 9 3 C 1S 0.01984 -0.03813 -0.04497 -0.06334 0.03655 10 1PX -0.03782 -0.07335 0.26602 0.02344 0.05427 11 1PY -0.04216 0.16321 -0.07962 0.14746 -0.08334 12 1PZ 0.05352 -0.07648 0.12453 -0.04067 0.08340 13 4 C 1S 0.09815 -0.11762 0.14562 0.08028 0.03833 14 1PX -0.09982 0.05474 0.25033 0.02961 0.06963 15 1PY -0.19825 0.27836 -0.03252 -0.00716 0.03684 16 1PZ -0.09293 -0.04924 0.06591 0.01178 -0.06389 17 5 H 1S -0.01514 0.01238 0.07429 0.00523 -0.00553 18 6 H 1S 0.01611 -0.07267 0.08461 -0.08486 0.07774 19 7 C 1S 0.00342 0.00173 -0.04154 -0.09730 0.04469 20 1PX 0.00287 -0.10900 0.27424 -0.03460 0.14988 21 1PY -0.01802 0.07603 -0.06273 0.23709 -0.16575 22 1PZ 0.00772 -0.08299 0.14378 -0.14932 0.15917 23 8 H 1S -0.00217 -0.00157 -0.01924 -0.01858 -0.00043 24 9 H 1S 0.02027 -0.02898 -0.03349 -0.11911 0.03789 25 10 C 1S 0.00687 0.01145 -0.09054 -0.04817 -0.03648 26 1PX -0.00833 -0.01794 0.12536 0.07295 0.04327 27 1PY -0.04201 0.13432 0.01002 0.52601 -0.25354 28 1PZ -0.00156 -0.04501 0.13848 -0.02599 0.10598 29 11 H 1S 0.00602 0.03023 -0.13479 -0.05105 -0.05072 30 12 H 1S 0.00018 -0.00222 0.00177 -0.00181 -0.00312 31 13 C 1S 0.00197 0.03499 -0.08464 0.06325 -0.07054 32 1PX -0.03781 -0.03501 0.38806 0.29798 0.06541 33 1PY -0.03097 0.07091 0.08460 0.36763 -0.12714 34 1PZ -0.01071 0.00590 0.08411 0.13404 -0.01397 35 14 H 1S -0.01335 0.06159 -0.06707 0.09315 -0.08473 36 15 H 1S 0.00153 0.00405 -0.01389 0.00449 -0.00634 37 16 C 1S -0.02299 0.04964 0.07772 0.11069 -0.00202 38 1PX -0.01784 -0.09471 0.37518 0.17760 0.11528 39 1PY -0.05098 0.16695 -0.08315 0.15797 -0.08472 40 1PZ 0.01614 -0.06707 0.08838 -0.01798 0.05300 41 17 H 1S -0.01479 0.03558 0.05534 0.12427 -0.01406 42 18 H 1S -0.02092 0.01737 0.01383 0.04155 -0.01580 43 19 C 1S 0.14151 0.08735 -0.04611 0.04938 0.02958 44 1PX -0.39909 0.16245 0.08959 -0.12899 -0.08676 45 1PY -0.08349 0.22423 -0.04733 0.01691 0.02909 46 1PZ 0.42054 -0.03663 -0.07977 0.16018 0.14573 47 20 H 1S -0.00298 0.02777 0.03350 0.02830 0.07325 48 21 H 1S -0.00869 0.06558 -0.06226 0.03174 0.05795 49 22 C 1S -0.20961 0.13917 0.03134 -0.05367 0.13007 50 1PX -0.35003 0.13161 0.07053 -0.10406 0.07310 51 1PY -0.04268 0.19543 -0.09665 0.08749 0.40617 52 1PZ 0.35897 0.10356 -0.13703 0.18076 0.35314 53 23 H 1S -0.12473 -0.01973 -0.05433 0.02861 0.06016 54 24 H 1S -0.06972 0.05193 0.01834 -0.01953 0.04248 55 25 C 1S -0.05395 -0.25443 -0.06275 0.05090 -0.12623 56 1PX -0.10694 -0.02950 -0.06609 0.05205 0.13856 57 1PY -0.26951 -0.11404 -0.26200 0.22036 0.46765 58 1PZ 0.11248 0.39723 0.06834 -0.04980 0.25870 59 26 H 1S -0.01809 -0.08109 -0.02816 0.02266 -0.03896 60 27 H 1S -0.11786 -0.06446 0.01034 -0.02127 -0.05141 61 28 C 1S 0.13375 0.06709 0.05878 -0.04439 -0.04215 62 1PX -0.08926 -0.14018 -0.07024 0.06264 0.05296 63 1PY -0.25716 -0.23402 -0.19106 0.15327 0.16478 64 1PZ 0.13433 0.38112 0.17654 -0.14829 -0.07497 65 29 H 1S 0.00772 -0.04015 0.03091 -0.02248 -0.05665 66 30 H 1S 0.01603 -0.02703 0.01084 -0.01350 -0.06432 41 42 43 44 45 V V V V V Eigenvalues -- 0.16844 0.17275 0.17853 0.18271 0.18839 1 1 C 1S -0.09871 -0.03618 0.06160 -0.02931 0.20281 2 1PX -0.09972 -0.06527 0.01733 -0.08025 -0.13068 3 1PY 0.08662 0.03182 0.00927 -0.02027 0.28127 4 1PZ 0.03541 0.00448 -0.04291 -0.00072 0.44744 5 2 C 1S 0.03562 -0.21683 -0.05396 0.01061 0.05220 6 1PX 0.10946 -0.26273 -0.18911 0.22594 0.02643 7 1PY 0.05275 0.03151 -0.10667 0.06268 -0.04484 8 1PZ -0.00298 -0.10313 -0.05507 0.06858 0.02112 9 3 C 1S -0.22867 0.11396 0.15437 0.30174 0.01970 10 1PX -0.08528 -0.08524 -0.26515 0.03902 -0.02148 11 1PY 0.32684 -0.01550 -0.16167 -0.18741 -0.06611 12 1PZ -0.13230 -0.00416 -0.01499 0.04242 0.03116 13 4 C 1S 0.04422 -0.11539 -0.15410 -0.24132 0.20303 14 1PX 0.05566 -0.06100 -0.26859 0.06964 -0.16916 15 1PY 0.19380 0.17540 -0.07570 0.36808 -0.03579 16 1PZ 0.03656 -0.03413 -0.06539 -0.05550 -0.08881 17 5 H 1S 0.02145 -0.03350 -0.08946 -0.05058 -0.03380 18 6 H 1S -0.04529 0.00224 0.05959 0.06943 0.01985 19 7 C 1S 0.12465 0.13424 0.19397 -0.06518 -0.03981 20 1PX 0.14683 -0.33043 -0.18454 0.17436 0.04725 21 1PY -0.26169 -0.07497 -0.21238 0.08638 0.03319 22 1PZ 0.26181 -0.07705 0.18452 0.01344 -0.02862 23 8 H 1S 0.03382 0.03056 0.13438 -0.04286 -0.02425 24 9 H 1S 0.00411 0.07406 -0.02175 -0.07992 0.00773 25 10 C 1S -0.16315 0.08069 -0.24077 0.00997 0.02215 26 1PX 0.11875 -0.04282 0.15282 0.02069 -0.00200 27 1PY -0.21722 -0.16542 0.12487 0.08031 0.01595 28 1PZ 0.28315 -0.10878 0.38136 0.00278 -0.04214 29 11 H 1S -0.03928 -0.01573 -0.00150 -0.03137 -0.01394 30 12 H 1S -0.06511 0.06922 -0.16139 -0.01478 0.02285 31 13 C 1S 0.00873 -0.24515 0.15164 0.09713 -0.00087 32 1PX -0.02722 0.38842 0.07278 -0.09932 0.00357 33 1PY 0.02528 -0.22492 0.27828 0.04840 -0.01091 34 1PZ 0.01648 -0.07392 0.21857 0.07298 -0.00488 35 14 H 1S 0.01108 -0.05446 -0.10126 -0.07538 -0.00575 36 15 H 1S 0.03268 -0.11882 0.13811 0.06380 -0.00796 37 16 C 1S 0.14123 0.16967 -0.03483 -0.17442 -0.01524 38 1PX -0.12180 0.43762 0.05628 -0.03357 0.01546 39 1PY 0.37187 0.02424 -0.08494 -0.26780 -0.04281 40 1PZ -0.16718 0.00404 0.10453 0.15510 0.02643 41 17 H 1S 0.06580 -0.00920 0.05081 -0.00696 -0.00529 42 18 H 1S 0.06766 0.07644 -0.07821 -0.08711 -0.01650 43 19 C 1S 0.10192 0.12005 -0.04990 0.20658 -0.06784 44 1PX -0.00099 0.03277 -0.03794 0.07326 -0.15579 45 1PY 0.15847 0.15428 -0.04921 0.40764 -0.12605 46 1PZ 0.08999 0.03297 -0.11882 0.07417 -0.08247 47 20 H 1S 0.00548 -0.04638 -0.10513 -0.03832 -0.12980 48 21 H 1S 0.05158 0.05145 0.03534 0.17028 0.04650 49 22 C 1S -0.13118 -0.07868 0.05623 -0.13279 -0.00620 50 1PX -0.15580 -0.10369 0.05694 -0.19023 -0.06733 51 1PY -0.11755 -0.05942 0.03199 -0.05919 -0.00907 52 1PZ -0.00446 -0.00241 -0.04691 -0.00306 -0.10057 53 23 H 1S 0.01679 0.02406 0.00950 0.07797 0.06797 54 24 H 1S -0.04700 -0.03829 -0.00594 -0.08708 -0.10709 55 25 C 1S 0.10651 0.05555 -0.03248 0.07356 0.12309 56 1PX -0.04055 -0.03481 0.00614 -0.06863 -0.06251 57 1PY -0.03590 -0.02681 -0.01890 -0.03770 0.08343 58 1PZ -0.17337 -0.08935 0.05906 -0.11781 -0.14205 59 26 H 1S 0.05507 0.04005 -0.02097 0.07678 0.07864 60 27 H 1S -0.01394 -0.02001 0.00330 -0.04766 -0.09407 61 28 C 1S -0.04713 -0.02076 0.02351 -0.02051 -0.23538 62 1PX -0.00114 -0.01509 -0.01744 -0.02649 -0.09848 63 1PY 0.08384 0.03610 -0.04301 0.04497 0.34948 64 1PZ -0.02136 -0.01612 0.02245 -0.03690 0.40827 65 29 H 1S -0.03251 -0.02493 0.00045 -0.03731 -0.19822 66 30 H 1S 0.02724 0.02961 0.00173 0.05423 -0.02833 46 47 48 49 50 V V V V V Eigenvalues -- 0.19766 0.20479 0.20720 0.21159 0.21474 1 1 C 1S -0.00035 0.04562 -0.00817 0.01200 -0.04927 2 1PX 0.00599 -0.07664 0.04562 0.06740 -0.05236 3 1PY -0.03215 0.04509 0.01242 -0.06466 0.04880 4 1PZ 0.18951 0.08775 0.10585 0.09568 -0.05872 5 2 C 1S -0.16100 0.06882 -0.00839 -0.01161 -0.00452 6 1PX -0.24517 0.08551 0.03698 -0.10605 -0.08379 7 1PY -0.08630 0.02478 0.07179 -0.13599 -0.06397 8 1PZ -0.06348 0.01527 -0.00157 0.03011 0.08721 9 3 C 1S -0.16927 0.14306 0.04215 -0.09863 -0.08399 10 1PX 0.31110 -0.19884 0.00898 0.00066 0.00756 11 1PY -0.11257 -0.00195 0.05446 -0.11104 -0.07098 12 1PZ 0.13249 -0.02561 -0.03961 0.07205 -0.07257 13 4 C 1S 0.12124 -0.11653 -0.00948 -0.05320 0.07077 14 1PX 0.32077 -0.18734 -0.01224 0.13693 -0.01982 15 1PY 0.09319 0.09508 -0.05166 0.00592 0.04569 16 1PZ 0.00212 -0.11657 -0.02309 -0.03100 0.05127 17 5 H 1S 0.14622 -0.05682 0.11653 0.11692 -0.04695 18 6 H 1S 0.09650 -0.03838 -0.03786 0.10076 0.05774 19 7 C 1S 0.04841 0.01357 -0.00356 0.01607 -0.00812 20 1PX -0.28295 0.10522 0.01965 -0.03151 0.03916 21 1PY -0.05428 0.00615 0.05383 -0.23791 -0.26131 22 1PZ 0.02560 -0.01136 0.01692 -0.16054 -0.32756 23 8 H 1S 0.15877 -0.08229 0.00941 -0.14754 -0.31084 24 9 H 1S 0.04312 -0.02577 -0.05485 0.27372 0.37184 25 10 C 1S -0.05923 0.00939 0.04481 -0.11937 -0.05085 26 1PX -0.13722 0.13374 -0.06431 0.22144 0.18997 27 1PY 0.06146 0.00693 -0.03870 0.04887 0.01389 28 1PZ 0.11158 -0.01482 -0.03580 0.02323 -0.11436 29 11 H 1S 0.19539 -0.14589 0.03375 -0.13357 -0.14129 30 12 H 1S -0.15593 0.07805 -0.02342 0.16326 0.22359 31 13 C 1S 0.02203 0.04317 -0.04642 0.07655 -0.00710 32 1PX -0.07652 0.03648 0.00462 -0.02944 -0.04097 33 1PY 0.05174 0.03456 -0.11637 0.25092 -0.00999 34 1PZ 0.09851 -0.02870 0.07616 -0.21498 0.11236 35 14 H 1S -0.02784 0.00341 -0.10207 0.26769 -0.06265 36 15 H 1S 0.12851 -0.06970 0.09157 -0.21494 0.12339 37 16 C 1S -0.04300 0.05478 -0.00184 -0.04003 -0.00772 38 1PX -0.10555 0.01963 0.01501 -0.03534 -0.04995 39 1PY -0.08825 -0.09929 0.12989 -0.15424 0.15417 40 1PZ 0.10748 -0.10515 0.18591 -0.19435 0.29307 41 17 H 1S 0.02363 -0.15364 0.19972 -0.21857 0.27340 42 18 H 1S -0.13537 0.06413 -0.14318 0.17338 -0.26570 43 19 C 1S 0.03975 0.07532 -0.01731 0.05566 -0.09156 44 1PX 0.15121 0.19496 -0.19850 -0.02522 -0.02247 45 1PY 0.03021 -0.10289 0.11801 0.08407 0.05621 46 1PZ 0.21945 0.16616 -0.09217 -0.00203 0.00774 47 20 H 1S 0.25624 0.18803 -0.18052 -0.05384 0.06054 48 21 H 1S -0.12994 -0.25231 0.21663 0.05635 0.09621 49 22 C 1S -0.07121 -0.04960 -0.03529 -0.03322 0.00180 50 1PX -0.00982 0.16929 -0.05269 -0.12387 0.07960 51 1PY -0.11510 -0.27213 -0.00657 0.10504 -0.08089 52 1PZ 0.08560 0.21896 0.00711 -0.07030 0.04556 53 23 H 1S -0.09247 -0.32278 0.02136 0.15393 -0.09502 54 24 H 1S 0.09173 0.32890 -0.01941 -0.13392 0.09764 55 25 C 1S 0.07287 0.07089 0.02929 -0.01622 0.01628 56 1PX 0.04008 0.20577 0.33011 0.05268 0.02189 57 1PY 0.01862 -0.03092 -0.10189 -0.01944 -0.01270 58 1PZ -0.09972 -0.09276 -0.04362 -0.02864 0.01029 59 26 H 1S -0.02193 -0.18612 -0.29463 -0.02624 -0.03090 60 27 H 1S 0.02782 0.17465 0.29119 0.06981 0.00449 61 28 C 1S -0.08934 -0.05163 -0.04553 -0.04640 0.02283 62 1PX 0.04634 0.08066 0.34918 0.19202 -0.13290 63 1PY 0.11987 0.10398 -0.03181 -0.03476 0.01192 64 1PZ 0.08161 0.08441 0.12816 0.07411 -0.06627 65 29 H 1S 0.01059 0.02155 0.31263 0.19458 -0.11771 66 30 H 1S -0.05504 -0.10077 -0.32545 -0.16187 0.12234 51 52 53 54 55 V V V V V Eigenvalues -- 0.21826 0.22434 0.22511 0.22749 0.23043 1 1 C 1S -0.17685 0.16399 -0.02611 0.09797 -0.16075 2 1PX -0.16964 0.12017 0.00345 -0.08628 -0.08426 3 1PY 0.18739 -0.13803 0.01087 0.04972 0.07226 4 1PZ -0.10659 0.05439 -0.00211 -0.04092 -0.03310 5 2 C 1S -0.01745 -0.12419 0.00756 0.05252 0.32598 6 1PX 0.01641 0.11140 -0.11029 0.05005 -0.02350 7 1PY -0.11651 0.08585 -0.01666 -0.04472 -0.26430 8 1PZ 0.03872 0.00817 -0.07430 0.03126 0.08958 9 3 C 1S -0.04744 0.17322 -0.05684 0.02717 -0.21899 10 1PX 0.07797 -0.00599 0.06852 -0.11685 -0.27810 11 1PY -0.11111 0.07991 -0.05009 -0.03174 -0.23535 12 1PZ 0.04201 -0.03948 0.02648 -0.03678 -0.04282 13 4 C 1S 0.24450 -0.19216 0.05788 -0.03891 0.02735 14 1PX -0.07800 0.02412 0.04231 -0.09778 -0.10611 15 1PY 0.15909 -0.15962 0.00355 -0.00696 0.18678 16 1PZ 0.08126 -0.04610 0.02214 -0.05685 0.00363 17 5 H 1S -0.07940 0.00805 0.02028 -0.18339 0.03815 18 6 H 1S 0.13540 0.07587 -0.06029 0.02351 -0.02012 19 7 C 1S -0.07217 0.01924 0.06193 -0.04379 -0.21149 20 1PX -0.02332 0.03377 -0.19017 0.05631 0.07074 21 1PY 0.00865 -0.05059 0.18183 0.00570 0.04264 22 1PZ 0.06791 0.05326 0.28837 0.02669 0.05914 23 8 H 1S 0.11972 0.00553 0.29833 0.01991 0.15048 24 9 H 1S 0.01305 -0.00349 -0.28497 0.00537 0.07534 25 10 C 1S -0.05372 -0.10738 0.04788 -0.03560 0.01155 26 1PX -0.15391 -0.10592 0.41208 -0.10463 -0.13936 27 1PY 0.01454 -0.07180 -0.08512 -0.01887 0.02945 28 1PZ 0.05885 0.04813 -0.14689 0.00982 -0.03037 29 11 H 1S 0.17762 0.16266 -0.39693 0.11286 0.10805 30 12 H 1S -0.08736 -0.00184 0.28021 -0.02421 -0.04163 31 13 C 1S -0.03006 -0.08524 0.07830 -0.05485 -0.06017 32 1PX 0.00272 -0.01912 -0.05830 0.03332 0.10547 33 1PY 0.12164 0.15707 0.02156 0.04212 0.00316 34 1PZ -0.20496 -0.33504 -0.17133 -0.12871 -0.08552 35 14 H 1S 0.22667 0.35782 0.08210 0.12979 0.07257 36 15 H 1S -0.15220 -0.20813 -0.17727 -0.08045 -0.06908 37 16 C 1S -0.08798 -0.18140 0.01794 -0.00977 0.21170 38 1PX 0.04291 0.07427 -0.11658 0.04579 0.00290 39 1PY -0.07140 0.14678 0.00294 0.07710 0.02029 40 1PZ -0.05527 0.22681 0.18131 0.13573 0.13992 41 17 H 1S -0.04157 0.36644 0.06301 0.15072 -0.04854 42 18 H 1S 0.12178 -0.02896 -0.21159 -0.08447 -0.24884 43 19 C 1S -0.10418 -0.00975 -0.06739 -0.12016 -0.01409 44 1PX -0.20116 0.00675 -0.01629 0.19219 0.09656 45 1PY 0.12812 0.03294 0.03969 -0.09275 0.01475 46 1PZ -0.11327 -0.00914 0.01890 0.26117 0.01183 47 20 H 1S -0.12332 0.00414 0.05159 0.36685 0.06783 48 21 H 1S 0.29466 -0.00426 0.07385 -0.12936 -0.01368 49 22 C 1S -0.02224 0.04647 -0.00282 -0.12226 0.08304 50 1PX 0.12638 0.07664 -0.00054 -0.14564 -0.02733 51 1PY -0.09592 -0.13535 -0.00181 0.24499 -0.05485 52 1PZ 0.09621 0.08069 -0.01552 -0.19167 -0.03165 53 23 H 1S -0.12363 -0.17512 0.00806 0.35701 -0.07030 54 24 H 1S 0.17350 0.08007 -0.00517 -0.14312 -0.07468 55 25 C 1S -0.03027 0.05912 0.01271 -0.11980 0.11764 56 1PX 0.20828 -0.16592 0.02021 0.22390 -0.17280 57 1PY -0.07632 0.07983 -0.01473 -0.11535 0.03454 58 1PZ -0.00694 0.00083 0.00793 -0.07724 0.09863 59 26 H 1S -0.16528 0.10513 -0.02528 -0.07581 0.01942 60 27 H 1S 0.20088 -0.17719 0.00605 0.29567 -0.24753 61 28 C 1S 0.07016 -0.05148 0.01442 -0.05211 0.08172 62 1PX -0.17069 0.05643 -0.05030 -0.10835 0.21989 63 1PY -0.00613 0.04649 0.01317 -0.04532 -0.03430 64 1PZ -0.09805 0.05201 -0.01686 0.03077 -0.02120 65 29 H 1S -0.16812 0.04799 -0.05164 -0.01537 0.11636 66 30 H 1S 0.13898 -0.04760 0.03587 0.12596 -0.20528 56 57 58 59 60 V V V V V Eigenvalues -- 0.23247 0.23441 0.23719 0.23965 0.24044 1 1 C 1S 0.11196 0.27555 -0.09808 0.05488 0.00391 2 1PX 0.03269 0.16241 -0.03919 -0.18939 -0.04138 3 1PY -0.10643 -0.19114 0.09094 0.13944 0.03657 4 1PZ -0.02098 0.07997 0.02471 0.00861 -0.02108 5 2 C 1S 0.03138 0.26989 -0.07018 -0.10960 0.03400 6 1PX 0.00291 -0.05103 0.02323 0.06884 0.04045 7 1PY 0.04299 -0.16838 0.01858 -0.12233 0.14239 8 1PZ -0.00712 0.01023 0.00775 0.04971 -0.02748 9 3 C 1S -0.04404 -0.22653 0.04523 -0.02205 0.08527 10 1PX 0.01817 -0.20650 0.04342 0.02286 0.03515 11 1PY 0.04487 -0.12511 0.03217 0.01601 0.01365 12 1PZ -0.02385 0.01977 -0.01501 -0.00869 0.00772 13 4 C 1S -0.09963 -0.25820 0.08947 0.09022 0.02402 14 1PX 0.16078 0.23031 -0.06954 -0.02279 -0.03919 15 1PY 0.00093 -0.17796 0.06531 0.09238 0.01123 16 1PZ 0.03691 -0.05588 -0.00080 0.01113 -0.00349 17 5 H 1S -0.04608 -0.03316 0.03976 -0.18945 -0.04792 18 6 H 1S -0.06419 -0.09993 0.04772 0.20565 -0.13149 19 7 C 1S -0.02568 -0.17933 0.04701 -0.03277 -0.26208 20 1PX 0.01719 0.00890 0.00551 -0.03770 -0.10098 21 1PY -0.03797 0.02114 0.00832 0.03880 -0.09298 22 1PZ -0.00547 0.05628 -0.01029 0.05068 0.00088 23 8 H 1S 0.00153 0.15282 -0.03969 0.07080 0.20497 24 9 H 1S 0.04659 0.07883 -0.03362 -0.02833 0.24793 25 10 C 1S 0.00346 0.03088 -0.00347 -0.07210 0.37451 26 1PX -0.04887 -0.03740 0.00188 0.03039 0.10812 27 1PY -0.00745 0.03595 -0.01510 -0.01207 -0.00320 28 1PZ 0.04192 -0.04917 0.01143 -0.10801 0.12553 29 11 H 1S 0.03355 0.01148 -0.00029 0.02392 -0.33521 30 12 H 1S -0.04987 -0.00498 -0.00184 0.13709 -0.30504 31 13 C 1S -0.08726 0.02770 -0.04133 -0.04430 -0.34166 32 1PX 0.03138 0.05636 -0.00919 -0.03674 -0.15506 33 1PY 0.07804 -0.07797 0.03691 0.01345 0.09515 34 1PZ -0.08728 0.04951 -0.02614 0.06784 0.02002 35 14 H 1S 0.15201 -0.10168 0.06492 0.00516 0.29357 36 15 H 1S -0.00840 -0.01318 0.01694 0.09077 0.29993 37 16 C 1S 0.24341 0.03646 0.05920 -0.01611 -0.01754 38 1PX -0.09041 0.04059 -0.03195 -0.00475 0.07142 39 1PY -0.06505 0.08961 -0.03706 0.02002 -0.03187 40 1PZ 0.13536 -0.06577 0.06397 -0.01084 0.01202 41 17 H 1S -0.10934 -0.01365 -0.01828 0.02979 0.00156 42 18 H 1S -0.29100 0.04424 -0.10438 0.01378 0.01553 43 19 C 1S 0.39742 0.00785 0.12227 0.10964 -0.01493 44 1PX -0.00568 -0.10310 -0.07381 0.01182 -0.00475 45 1PY -0.11409 0.20202 -0.10116 -0.08098 -0.01211 46 1PZ -0.16612 -0.00495 -0.00913 -0.05936 0.00534 47 20 H 1S -0.36928 -0.05616 -0.13748 -0.09381 0.01058 48 21 H 1S -0.29881 0.17805 -0.11946 -0.11925 0.00517 49 22 C 1S 0.06390 -0.16998 -0.46720 0.16771 0.00377 50 1PX -0.12665 0.13807 0.27315 -0.05544 0.01855 51 1PY 0.02204 -0.02152 0.16106 -0.03434 0.00444 52 1PZ 0.04105 0.09110 -0.04499 0.09170 0.01957 53 23 H 1S -0.02069 0.03663 0.40834 -0.16083 -0.01229 54 24 H 1S -0.11707 0.24247 0.47619 -0.11434 0.01421 55 25 C 1S 0.10691 -0.08694 0.12189 -0.10397 -0.10499 56 1PX 0.21334 0.01607 -0.13306 -0.01158 -0.03795 57 1PY -0.02200 0.01839 -0.03710 0.13182 0.01505 58 1PZ 0.08192 -0.12713 0.04753 -0.05353 -0.06662 59 26 H 1S -0.25057 0.09980 -0.03290 0.12119 0.12677 60 27 H 1S 0.04707 0.11303 -0.19599 0.04918 0.06574 61 28 C 1S -0.01529 -0.19530 -0.09922 -0.42391 0.01011 62 1PX -0.18191 -0.14696 0.07269 0.07026 0.04173 63 1PY 0.08913 -0.00118 -0.10540 -0.27136 -0.02633 64 1PZ -0.04616 0.03649 -0.02736 -0.06127 0.02381 65 29 H 1S -0.15404 0.03089 0.17076 0.45991 0.03046 66 30 H 1S 0.14847 0.22553 0.05298 0.30955 -0.03911 61 62 63 64 65 V V V V V Eigenvalues -- 0.24075 0.24185 0.24458 0.24538 0.25005 1 1 C 1S -0.14884 -0.03977 0.00586 -0.05984 -0.34884 2 1PX 0.05957 -0.00345 -0.10032 0.03273 0.33540 3 1PY 0.00435 0.06023 0.07072 -0.01091 0.02488 4 1PZ 0.01008 0.02946 -0.04728 0.02932 0.28506 5 2 C 1S -0.02150 0.07056 0.07997 -0.13895 0.03896 6 1PX 0.05202 -0.13028 0.02944 0.08257 0.05230 7 1PY -0.10228 0.12482 0.33636 -0.24626 0.07858 8 1PZ 0.04898 -0.05408 -0.09732 0.12378 -0.01552 9 3 C 1S -0.01101 -0.00574 0.13095 -0.05423 0.12173 10 1PX -0.05313 0.05741 0.14892 -0.05326 -0.08285 11 1PY -0.03149 -0.01305 0.04216 0.00523 -0.00834 12 1PZ -0.02201 -0.01162 0.01539 -0.03822 -0.02722 13 4 C 1S -0.00188 0.06422 0.08515 -0.01713 -0.02160 14 1PX -0.04220 -0.01756 -0.02428 -0.00906 -0.20394 15 1PY 0.09103 0.00957 0.04542 0.04053 0.03336 16 1PZ 0.00295 0.00820 0.01997 0.00201 -0.06903 17 5 H 1S 0.16467 0.03243 -0.10331 0.08429 0.60363 18 6 H 1S 0.12878 -0.20319 -0.32722 0.34070 -0.08395 19 7 C 1S -0.06363 0.25444 -0.30032 -0.08199 -0.08031 20 1PX -0.01357 0.10255 -0.09597 -0.04973 0.01056 21 1PY 0.01382 0.02660 -0.23750 0.05371 -0.04170 22 1PZ 0.07066 -0.13285 0.06731 -0.09343 0.03093 23 8 H 1S 0.08945 -0.28321 0.26324 0.02657 0.05867 24 9 H 1S -0.00035 -0.13059 0.33150 0.05221 0.06165 25 10 C 1S -0.14517 0.11510 -0.11781 0.34005 -0.03119 26 1PX -0.00137 -0.05805 -0.01976 0.05388 -0.01849 27 1PY -0.01763 0.00353 0.09587 0.10635 0.00124 28 1PZ -0.14254 0.22064 -0.01922 0.18047 -0.01990 29 11 H 1S 0.09520 -0.02901 0.08860 -0.24844 0.03129 30 12 H 1S 0.19833 -0.24627 0.06458 -0.33769 0.02440 31 13 C 1S -0.03602 0.10513 0.32263 0.26265 -0.02473 32 1PX -0.01896 0.09647 0.09688 0.05287 0.00355 33 1PY 0.02200 -0.01375 -0.08037 -0.18889 0.02212 34 1PZ 0.05546 -0.17816 -0.05839 -0.12084 0.00329 35 14 H 1S 0.00653 0.00772 -0.23096 -0.20679 0.02302 36 15 H 1S 0.06779 -0.22039 -0.29731 -0.29274 0.01667 37 16 C 1S -0.03435 0.19860 -0.08903 -0.13276 -0.00979 38 1PX 0.01580 -0.10146 -0.06046 -0.03625 0.03157 39 1PY 0.04749 -0.10237 -0.03489 0.16234 -0.02616 40 1PZ 0.03629 0.14173 0.03986 0.02246 0.01380 41 17 H 1S 0.09612 -0.13701 0.05719 0.20053 0.00153 42 18 H 1S -0.01265 -0.28046 0.00660 0.08638 0.00329 43 19 C 1S 0.22534 -0.05589 0.04773 0.11910 -0.05421 44 1PX -0.00575 -0.04906 -0.00229 0.02846 0.02847 45 1PY -0.11402 0.02826 -0.06479 -0.06874 -0.03075 46 1PZ -0.06422 -0.00842 -0.01809 -0.02508 0.03186 47 20 H 1S -0.18965 0.00667 -0.04168 -0.07647 0.05309 48 21 H 1S -0.21417 0.09288 -0.07562 -0.14685 0.00243 49 22 C 1S -0.04510 0.04288 -0.00708 0.00164 0.05660 50 1PX 0.03622 0.04053 0.00766 -0.02538 -0.03953 51 1PY 0.06854 -0.00976 0.01622 0.01965 0.00648 52 1PZ 0.08813 0.07313 0.00673 0.00633 -0.00830 53 23 H 1S 0.02704 -0.07292 0.01187 0.01341 -0.02071 54 24 H 1S 0.06645 0.01704 0.01188 -0.01791 -0.07184 55 25 C 1S -0.38463 -0.26910 -0.02210 0.01088 0.02112 56 1PX -0.05205 -0.07037 -0.01987 0.02735 0.06893 57 1PY 0.00232 0.06294 0.00966 -0.00215 0.02665 58 1PZ -0.23099 -0.17297 -0.00882 0.01611 0.02752 59 26 H 1S 0.39114 0.31873 0.03136 -0.03488 -0.06640 60 27 H 1S 0.30476 0.18042 0.00117 0.00444 0.01400 61 28 C 1S 0.24264 -0.08226 -0.01460 0.00637 -0.18063 62 1PX 0.01854 0.01480 0.05278 -0.02410 -0.18519 63 1PY 0.05002 -0.09897 -0.03689 0.00577 -0.07391 64 1PZ 0.06544 0.01185 0.00501 -0.01965 -0.12514 65 29 H 1S -0.18247 0.10571 0.06001 -0.02145 0.03707 66 30 H 1S -0.21969 0.05889 -0.01619 0.01391 0.29671 66 V Eigenvalues -- 0.25256 1 1 C 1S 0.06015 2 1PX 0.06104 3 1PY -0.04802 4 1PZ 0.00019 5 2 C 1S -0.30816 6 1PX 0.26347 7 1PY -0.03624 8 1PZ 0.08801 9 3 C 1S 0.11976 10 1PX 0.00176 11 1PY 0.32620 12 1PZ -0.09152 13 4 C 1S -0.06380 14 1PX -0.04549 15 1PY -0.15076 16 1PZ -0.01586 17 5 H 1S -0.00274 18 6 H 1S 0.34291 19 7 C 1S -0.18299 20 1PX -0.07684 21 1PY -0.05719 22 1PZ 0.02807 23 8 H 1S 0.15220 24 9 H 1S 0.13446 25 10 C 1S -0.02571 26 1PX -0.01695 27 1PY 0.05728 28 1PZ -0.04530 29 11 H 1S 0.02732 30 12 H 1S 0.03628 31 13 C 1S 0.02956 32 1PX 0.09532 33 1PY -0.00593 34 1PZ 0.02190 35 14 H 1S -0.04265 36 15 H 1S -0.03146 37 16 C 1S 0.36394 38 1PX -0.13506 39 1PY -0.11178 40 1PZ 0.00590 41 17 H 1S -0.30979 42 18 H 1S -0.27315 43 19 C 1S -0.17819 44 1PX -0.03393 45 1PY 0.07172 46 1PZ 0.04079 47 20 H 1S 0.11233 48 21 H 1S 0.18898 49 22 C 1S -0.00220 50 1PX 0.03188 51 1PY -0.01705 52 1PZ -0.01723 53 23 H 1S -0.00704 54 24 H 1S 0.01649 55 25 C 1S -0.03169 56 1PX -0.02732 57 1PY -0.00517 58 1PZ -0.02885 59 26 H 1S 0.05812 60 27 H 1S 0.01535 61 28 C 1S 0.02935 62 1PX -0.00700 63 1PY 0.02372 64 1PZ 0.02959 65 29 H 1S -0.03430 66 30 H 1S -0.03497 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12185 2 1PX -0.01702 1.05673 3 1PY 0.05940 0.03658 1.05192 4 1PZ -0.05621 0.04472 -0.00915 0.98160 5 2 C 1S -0.01343 -0.01845 -0.00949 0.01113 1.11405 6 1PX 0.00331 -0.03198 -0.05986 0.02888 -0.01652 7 1PY 0.00561 0.05755 0.07501 -0.04764 0.05671 8 1PZ 0.00997 0.12560 0.19359 -0.11228 -0.02435 9 3 C 1S -0.01152 -0.03195 -0.00135 0.00328 0.32792 10 1PX 0.01169 0.02830 -0.00911 -0.00284 0.28197 11 1PY -0.00190 0.00980 -0.00370 0.00508 0.41295 12 1PZ 0.01078 0.02260 -0.00393 -0.00797 -0.04338 13 4 C 1S 0.30972 0.35297 -0.34557 -0.08333 -0.02078 14 1PX -0.23964 -0.01091 0.45886 -0.05714 -0.01922 15 1PY 0.42775 0.45778 -0.28734 -0.12066 -0.00164 16 1PZ -0.06268 -0.43224 -0.53221 0.49118 -0.00032 17 5 H 1S 0.57048 -0.64173 0.07508 -0.47301 0.00295 18 6 H 1S 0.00876 0.01967 0.01362 -0.00602 0.56802 19 7 C 1S 0.00258 0.00316 0.00273 -0.00225 0.23318 20 1PX -0.00403 -0.00009 0.00368 -0.00034 -0.46990 21 1PY -0.00202 -0.00872 -0.01056 0.00643 -0.05243 22 1PZ -0.00246 -0.01281 -0.01807 0.01106 -0.12431 23 8 H 1S 0.00121 0.01934 0.03047 -0.01746 0.00042 24 9 H 1S -0.00228 -0.01702 -0.02349 0.01442 -0.00611 25 10 C 1S -0.00162 -0.00520 -0.00433 0.00347 0.00031 26 1PX 0.00098 0.00293 0.00235 -0.00196 0.00998 27 1PY 0.00092 -0.00150 -0.00632 0.00232 0.00154 28 1PZ 0.00132 0.00478 0.00486 -0.00332 -0.00436 29 11 H 1S 0.00050 0.00129 0.00170 -0.00124 0.03683 30 12 H 1S 0.00008 0.00143 0.00215 -0.00130 -0.00288 31 13 C 1S -0.00315 -0.00658 -0.00049 0.00256 -0.02134 32 1PX 0.00638 0.01222 -0.00073 -0.00460 0.01173 33 1PY -0.00143 -0.00289 -0.00218 0.00248 -0.01458 34 1PZ 0.00123 0.00054 -0.00254 0.00037 -0.00310 35 14 H 1S 0.00438 0.00598 -0.00246 -0.00214 0.00868 36 15 H 1S -0.00008 0.00132 0.00255 -0.00159 0.00066 37 16 C 1S 0.02083 0.03367 -0.00469 -0.01384 -0.00380 38 1PX -0.01365 -0.01962 0.00099 0.01188 -0.00102 39 1PY 0.03235 0.05321 -0.00170 -0.02559 -0.01383 40 1PZ -0.01725 -0.01779 0.01474 0.00242 0.00345 41 17 H 1S 0.00367 0.00177 -0.00732 0.00143 0.02654 42 18 H 1S -0.00047 0.00237 0.00428 -0.00231 0.01792 43 19 C 1S -0.01421 -0.00668 -0.00296 0.01659 0.02118 44 1PX -0.00246 -0.00627 0.01337 0.00686 0.02646 45 1PY -0.01706 -0.05599 -0.03263 0.03323 0.02977 46 1PZ 0.01837 0.02895 0.03089 -0.02536 -0.00054 47 20 H 1S -0.01390 -0.04388 -0.04754 0.03396 -0.00562 48 21 H 1S 0.04258 0.03845 -0.02284 -0.02282 0.00432 49 22 C 1S -0.01785 0.02797 0.03381 -0.03703 -0.00159 50 1PX -0.00013 0.03959 0.06012 -0.04871 -0.00193 51 1PY -0.01239 -0.01043 -0.02585 -0.01520 -0.00026 52 1PZ -0.01404 -0.04423 -0.07314 0.02368 0.00265 53 23 H 1S 0.00699 -0.01750 -0.01987 0.01297 0.00272 54 24 H 1S 0.00106 -0.01195 -0.01570 0.01164 0.00111 55 25 C 1S -0.00020 0.00811 0.01357 0.00325 -0.00201 56 1PX -0.00317 -0.00102 -0.00766 -0.00026 0.00052 57 1PY -0.00245 -0.01291 -0.00992 0.00177 0.00107 58 1PZ 0.00156 0.01938 0.03430 -0.01996 0.00220 59 26 H 1S 0.01414 0.00599 0.02192 0.00700 0.00132 60 27 H 1S 0.02756 0.01173 0.02380 0.02504 -0.00035 61 28 C 1S 0.23344 -0.00110 0.19349 0.37403 -0.00572 62 1PX 0.08402 0.12085 0.10286 0.06816 -0.00627 63 1PY -0.11775 0.03797 0.03473 -0.18838 -0.00338 64 1PZ -0.47907 -0.03854 -0.41555 -0.54471 -0.00206 65 29 H 1S -0.00861 -0.01796 -0.02115 0.01007 0.00063 66 30 H 1S 0.00656 0.01033 0.01257 -0.02007 0.00437 6 7 8 9 10 6 1PX 0.98883 7 1PY -0.03004 1.03955 8 1PZ -0.00571 -0.02155 1.04443 9 3 C 1S -0.26403 -0.43710 0.04754 1.09162 10 1PX -0.02655 -0.39717 -0.13385 -0.00467 0.95081 11 1PY -0.38886 -0.31101 0.27327 -0.01368 0.00387 12 1PZ -0.17612 0.27851 0.79199 0.00448 -0.02000 13 4 C 1S 0.01551 0.00478 0.00157 0.28813 -0.46414 14 1PX 0.00582 0.01178 -0.00204 0.44465 -0.56141 15 1PY -0.01194 -0.01460 -0.02171 -0.01790 0.02186 16 1PZ 0.00413 0.02985 0.00371 0.16745 -0.29444 17 5 H 1S -0.00285 0.00226 -0.00076 0.04737 -0.06696 18 6 H 1S -0.31224 0.66432 -0.31591 -0.01355 -0.02162 19 7 C 1S 0.41278 0.00549 0.12929 -0.00401 -0.00569 20 1PX -0.64098 -0.03916 -0.23270 0.01543 0.00315 21 1PY -0.07632 0.08917 -0.00013 0.01032 0.00169 22 1PZ -0.21203 0.00757 0.08417 0.00449 0.02000 23 8 H 1S 0.01122 -0.01095 -0.03638 0.01448 -0.01642 24 9 H 1S -0.00977 0.01428 0.02460 0.03226 0.03822 25 10 C 1S -0.00356 0.00697 -0.00183 -0.02314 -0.01053 26 1PX 0.01707 0.00812 -0.00478 0.01089 0.00341 27 1PY -0.01042 0.00958 -0.01314 0.00268 0.00533 28 1PZ 0.01106 -0.00599 -0.00580 0.01693 0.00777 29 11 H 1S 0.05289 0.00250 0.02106 0.00808 0.00531 30 12 H 1S -0.00300 -0.00431 -0.00776 0.00106 -0.00013 31 13 C 1S -0.01035 0.01494 0.00205 -0.00382 -0.00034 32 1PX -0.01032 -0.02055 -0.01103 0.00933 0.00045 33 1PY -0.01680 -0.00213 -0.00760 -0.00826 0.01091 34 1PZ -0.00877 0.00073 -0.00263 0.00980 0.00133 35 14 H 1S 0.00511 -0.00263 -0.00031 0.03826 0.02187 36 15 H 1S 0.00211 -0.00592 -0.00772 -0.00002 -0.00121 37 16 C 1S 0.00055 0.01494 -0.00705 0.23911 0.16716 38 1PX 0.00115 -0.01217 0.01810 -0.16916 -0.00795 39 1PY 0.02307 0.02436 -0.02425 0.42167 0.25302 40 1PZ 0.01496 -0.03318 -0.05351 -0.19256 -0.12693 41 17 H 1S -0.04423 -0.00612 0.07733 -0.00037 -0.00107 42 18 H 1S 0.01586 -0.04897 -0.08745 0.00078 -0.01311 43 19 C 1S -0.02471 -0.00969 0.02742 -0.01427 0.01843 44 1PX -0.02826 -0.00958 0.04218 -0.02929 0.03535 45 1PY -0.03944 -0.00697 0.05622 -0.01052 0.02649 46 1PZ 0.00932 -0.00887 -0.02515 -0.00456 0.00430 47 20 H 1S 0.00137 0.00994 0.00559 0.03599 -0.05241 48 21 H 1S 0.00101 -0.01057 -0.01271 -0.01535 0.01866 49 22 C 1S -0.00191 0.00157 0.00763 0.00334 -0.00135 50 1PX 0.00158 -0.00251 -0.00346 0.00568 -0.00444 51 1PY -0.00070 0.00003 0.00059 -0.00036 0.00126 52 1PZ -0.00271 0.00213 0.00444 -0.00844 0.00672 53 23 H 1S -0.00366 0.00052 0.00596 -0.00129 0.00146 54 24 H 1S -0.00232 0.00164 0.00623 0.00001 -0.00139 55 25 C 1S -0.00414 0.00863 0.01710 -0.00196 0.00099 56 1PX -0.00244 0.00298 0.00774 -0.00287 0.00128 57 1PY -0.01290 0.01513 0.03798 -0.00243 0.00373 58 1PZ 0.00766 -0.01439 -0.02906 -0.00340 0.00490 59 26 H 1S 0.00149 -0.00403 -0.00698 0.00072 -0.00116 60 27 H 1S 0.00227 -0.00348 -0.00673 0.00295 -0.00380 61 28 C 1S 0.00630 -0.01035 -0.00920 -0.00868 0.01410 62 1PX 0.00774 -0.01405 -0.01855 -0.00477 0.00575 63 1PY 0.00440 -0.00346 -0.00755 -0.00164 -0.00129 64 1PZ -0.00251 0.01084 0.01368 0.00750 -0.01873 65 29 H 1S -0.00177 0.00378 0.00471 0.00360 -0.00658 66 30 H 1S -0.00220 -0.00535 -0.01230 0.00534 -0.00606 11 12 13 14 15 11 1PY 0.96029 12 1PZ 0.00913 0.98224 13 4 C 1S -0.01138 -0.15813 1.10278 14 1PX -0.01745 -0.22987 0.02589 0.95102 15 1PY 0.10125 0.01107 -0.00996 -0.02300 0.95553 16 1PZ 0.03780 0.22744 -0.04142 -0.00852 0.04279 17 5 H 1S 0.00123 -0.00590 -0.01743 -0.00199 -0.02049 18 6 H 1S -0.00757 -0.00194 -0.01542 -0.01811 0.00518 19 7 C 1S -0.00262 0.00242 0.02763 0.03507 0.00100 20 1PX 0.02913 0.01589 -0.05042 -0.06314 0.00113 21 1PY 0.00234 -0.03087 -0.00714 -0.00663 0.00232 22 1PZ -0.01040 -0.05279 -0.01143 -0.01420 0.00071 23 8 H 1S 0.04658 0.09460 -0.00347 -0.00370 -0.00197 24 9 H 1S 0.01290 -0.07281 -0.00495 -0.00581 0.00352 25 10 C 1S -0.00296 -0.02100 0.00427 0.00679 -0.00001 26 1PX -0.00078 0.00813 -0.00039 -0.00103 -0.00033 27 1PY -0.03517 -0.01250 -0.00101 -0.00184 -0.00022 28 1PZ 0.00787 0.01864 -0.00243 -0.00414 -0.00001 29 11 H 1S -0.00014 0.00862 0.00592 0.00714 -0.00053 30 12 H 1S 0.00401 0.00923 -0.00075 -0.00083 -0.00003 31 13 C 1S -0.00101 -0.00239 0.02035 0.02461 -0.00291 32 1PX -0.01359 0.00459 -0.03938 -0.04828 0.00398 33 1PY 0.00905 -0.00916 0.00220 0.00145 0.00184 34 1PZ -0.01216 -0.00222 -0.00557 -0.00620 -0.00048 35 14 H 1S -0.04905 0.01279 -0.00750 -0.01002 -0.00029 36 15 H 1S 0.00359 0.00732 0.00047 0.00074 -0.00013 37 16 C 1S -0.35524 0.15530 -0.01914 -0.02093 0.00513 38 1PX 0.22521 -0.10853 0.01599 0.01571 0.01044 39 1PY -0.48220 0.26453 -0.01386 -0.02992 -0.00185 40 1PZ 0.27453 0.02242 0.01412 0.01829 0.00186 41 17 H 1S -0.01010 -0.03186 -0.01097 -0.01297 0.00035 42 18 H 1S 0.00902 0.03513 0.00327 0.00532 -0.00063 43 19 C 1S 0.00746 0.00887 0.23641 -0.20302 -0.35389 44 1PX -0.00222 0.01479 0.30556 -0.13471 -0.40522 45 1PY 0.00227 0.01042 0.39253 -0.28975 -0.44388 46 1PZ -0.00366 -0.00629 -0.03573 0.00469 0.03463 47 20 H 1S 0.00104 0.00413 -0.00185 0.00201 0.01133 48 21 H 1S 0.00072 0.00401 -0.00120 -0.00199 -0.00027 49 22 C 1S -0.00233 -0.01527 -0.00130 0.00198 -0.00712 50 1PX -0.00197 -0.01689 -0.00418 -0.00658 -0.00093 51 1PY 0.00134 0.00092 -0.00216 -0.00823 0.00403 52 1PZ 0.00307 0.02108 0.00654 0.00099 -0.00223 53 23 H 1S 0.00045 0.00402 0.02615 -0.01666 -0.02437 54 24 H 1S 0.00015 0.00298 0.01667 -0.00380 -0.01875 55 25 C 1S -0.00129 -0.00497 -0.01698 0.02942 0.01524 56 1PX 0.00013 0.00283 0.00757 0.00399 -0.00480 57 1PY -0.00051 0.00268 0.01443 0.02317 -0.01607 58 1PZ 0.00132 0.00266 0.01004 -0.03478 -0.02201 59 26 H 1S 0.00067 0.00517 0.00336 -0.00626 -0.00306 60 27 H 1S -0.00030 -0.00010 0.00641 -0.01136 -0.00281 61 28 C 1S -0.00677 -0.02115 -0.00502 -0.00301 -0.00942 62 1PX -0.00247 -0.00514 -0.01486 -0.00559 -0.01436 63 1PY 0.00100 0.00832 0.00053 -0.00572 0.00470 64 1PZ 0.00519 0.02086 0.00893 0.00399 0.02610 65 29 H 1S 0.00357 0.00835 0.04085 -0.02084 0.04764 66 30 H 1S 0.00624 0.00701 -0.01104 -0.01237 -0.01266 16 17 18 19 20 16 1PZ 1.00575 17 5 H 1S 0.01124 0.86165 18 6 H 1S -0.00427 0.00130 0.85441 19 7 C 1S 0.00865 0.00286 -0.01932 1.08062 20 1PX -0.01536 -0.00582 0.02671 0.03513 1.02252 21 1PY -0.00769 -0.00083 0.00443 0.03123 0.00257 22 1PZ -0.01688 -0.00205 0.00192 -0.00901 -0.04740 23 8 H 1S 0.00419 -0.00001 0.01120 0.50202 0.48162 24 9 H 1S -0.00841 -0.00079 -0.01026 0.50821 0.12195 25 10 C 1S 0.00381 0.00128 0.03276 0.19995 0.10134 26 1PX -0.00011 -0.00027 -0.01832 -0.12665 0.02716 27 1PY 0.00068 -0.00025 0.04455 0.31034 0.15075 28 1PZ -0.00309 -0.00108 -0.03808 -0.28619 -0.13103 29 11 H 1S 0.00316 0.00096 -0.01076 -0.00984 0.00305 30 12 H 1S 0.00030 -0.00011 0.00309 0.00047 -0.00181 31 13 C 1S 0.01258 0.00424 0.00952 -0.00509 -0.00199 32 1PX -0.02297 -0.00858 -0.00495 -0.00169 -0.00093 33 1PY -0.00271 0.00013 0.00447 -0.00434 -0.00875 34 1PZ -0.00513 -0.00130 0.00243 0.01409 0.01128 35 14 H 1S -0.00369 -0.00237 0.00845 0.03591 0.01672 36 15 H 1S 0.00039 0.00011 -0.00014 -0.00945 -0.00563 37 16 C 1S -0.01200 -0.00840 0.04423 -0.01783 0.01481 38 1PX 0.00158 0.00482 -0.02536 -0.00630 -0.00713 39 1PY -0.01155 -0.01054 0.07148 -0.01907 0.02333 40 1PZ -0.00552 0.00554 -0.03153 0.00539 -0.01052 41 17 H 1S 0.00905 -0.00118 -0.00692 0.00658 -0.00134 42 18 H 1S -0.02009 -0.00133 -0.00429 0.00100 -0.00538 43 19 C 1S -0.06924 -0.01048 0.00499 -0.00430 0.00950 44 1PX -0.11094 -0.01286 0.00599 -0.00644 0.01362 45 1PY -0.14513 -0.00860 0.00720 -0.00528 0.01371 46 1PZ 0.18333 0.00548 -0.00030 -0.00025 -0.00076 47 20 H 1S -0.03428 0.01113 -0.00134 0.00373 -0.00675 48 21 H 1S 0.04086 0.01084 0.00001 -0.00154 0.00271 49 22 C 1S -0.01881 -0.00060 -0.00030 0.00083 -0.00117 50 1PX 0.02757 0.00126 -0.00096 0.00123 -0.00232 51 1PY 0.00951 0.00875 0.00032 -0.00007 0.00030 52 1PZ -0.01764 0.00150 0.00118 -0.00156 0.00304 53 23 H 1S -0.01802 0.00572 0.00053 -0.00057 0.00142 54 24 H 1S -0.01589 0.00561 0.00049 -0.00025 0.00069 55 25 C 1S -0.05580 0.00276 0.00079 0.00044 -0.00015 56 1PX -0.02084 0.00353 0.00038 -0.00029 0.00090 57 1PY -0.10962 0.00817 0.00173 -0.00024 0.00221 58 1PZ 0.06936 -0.00338 -0.00070 -0.00082 0.00043 59 26 H 1S 0.02352 0.00447 0.00024 -0.00020 0.00006 60 27 H 1S 0.03085 -0.00089 -0.00028 0.00033 -0.00092 61 28 C 1S 0.01209 -0.01178 -0.00159 0.00051 -0.00155 62 1PX 0.06202 0.00393 0.00088 0.00073 -0.00249 63 1PY -0.00539 0.00311 0.00028 0.00016 -0.00073 64 1PZ -0.06028 0.03017 -0.00298 -0.00004 0.00038 65 29 H 1S -0.01103 -0.01693 0.00124 0.00002 0.00013 66 30 H 1S 0.05874 0.06283 0.00977 0.00060 -0.00197 21 22 23 24 25 21 1PY 1.06482 22 1PZ 0.05182 1.08464 23 8 H 1S -0.05472 -0.68773 0.86014 24 9 H 1S 0.74423 0.37307 0.02228 0.86808 25 10 C 1S -0.33036 0.27153 0.00217 -0.00936 1.08670 26 1PX 0.16584 -0.13231 -0.00609 0.00622 0.02474 27 1PY -0.35398 0.37834 -0.00575 -0.00061 0.00533 28 1PZ 0.38983 -0.25896 0.00828 0.00823 0.04095 29 11 H 1S 0.00944 -0.00354 -0.01346 0.00352 0.51174 30 12 H 1S 0.00160 -0.01040 0.06200 -0.01149 0.50720 31 13 C 1S 0.00895 0.00866 -0.00389 0.03500 0.20050 32 1PX 0.01206 0.00806 -0.00613 0.02249 0.12304 33 1PY 0.01791 -0.01001 -0.00304 0.05406 0.39600 34 1PZ 0.00533 0.00879 -0.00192 0.01471 0.14823 35 14 H 1S -0.04749 0.03563 0.00325 -0.01226 -0.00911 36 15 H 1S 0.00739 -0.01242 0.01166 0.00629 0.00263 37 16 C 1S 0.01179 -0.00203 0.00018 0.00588 -0.00300 38 1PX 0.01088 -0.01164 0.00075 0.00284 -0.00256 39 1PY 0.00754 0.00419 -0.00084 0.00417 -0.00565 40 1PZ 0.00052 -0.00035 -0.00854 0.00346 -0.00957 41 17 H 1S -0.00551 -0.00256 0.01136 -0.00083 0.03290 42 18 H 1S 0.00299 0.00572 -0.01137 0.01018 0.00003 43 19 C 1S 0.00044 -0.00075 0.00565 -0.00064 -0.00265 44 1PX 0.00005 -0.00074 0.00787 -0.00146 -0.00343 45 1PY -0.00085 -0.00175 0.01078 -0.00244 -0.00052 46 1PZ 0.00111 0.00248 -0.00404 0.00273 0.00030 47 20 H 1S -0.00176 -0.00335 0.00087 -0.00242 0.00100 48 21 H 1S 0.00131 0.00204 -0.00191 0.00251 0.00024 49 22 C 1S -0.00024 -0.00039 0.00092 -0.00070 -0.00010 50 1PX 0.00031 0.00048 -0.00092 0.00059 0.00034 51 1PY -0.00007 -0.00022 0.00029 -0.00012 -0.00008 52 1PZ -0.00038 -0.00073 0.00134 -0.00072 -0.00040 53 23 H 1S -0.00015 -0.00033 0.00118 -0.00044 -0.00009 54 24 H 1S -0.00033 -0.00061 0.00109 -0.00071 -0.00037 55 25 C 1S -0.00095 -0.00154 0.00262 -0.00240 -0.00061 56 1PX -0.00038 -0.00067 0.00138 -0.00104 -0.00045 57 1PY -0.00185 -0.00324 0.00633 -0.00471 -0.00091 58 1PZ 0.00162 0.00272 -0.00449 0.00404 0.00063 59 26 H 1S 0.00047 0.00079 -0.00115 0.00107 0.00006 60 27 H 1S 0.00023 0.00040 -0.00118 0.00091 0.00024 61 28 C 1S 0.00017 0.00068 -0.00174 0.00157 -0.00053 62 1PX -0.00016 0.00022 -0.00298 0.00274 -0.00026 63 1PY -0.00035 -0.00062 -0.00090 0.00056 0.00001 64 1PZ -0.00180 -0.00338 0.00320 -0.00311 -0.00011 65 29 H 1S -0.00032 -0.00057 0.00078 -0.00092 -0.00009 66 30 H 1S 0.00105 0.00205 -0.00301 0.00370 0.00062 26 27 28 29 30 26 1PX 1.10419 27 1PY -0.01150 0.98695 28 1PZ -0.04714 0.01855 1.06960 29 11 H 1S 0.84073 -0.01293 0.07107 0.87789 30 12 H 1S -0.36205 0.14818 0.75022 0.01461 0.86723 31 13 C 1S -0.14959 -0.38322 -0.15904 -0.01016 0.00227 32 1PX 0.00815 -0.21823 -0.08493 0.00515 -0.00476 33 1PY -0.23228 -0.56526 -0.26237 -0.00938 -0.00518 34 1PZ -0.08825 -0.26100 -0.02384 -0.00269 -0.01048 35 14 H 1S 0.00499 0.00385 0.00785 -0.00393 -0.00605 36 15 H 1S -0.00461 0.00953 0.00405 -0.00652 0.06404 37 16 C 1S 0.01209 -0.00106 -0.00813 0.03565 -0.00909 38 1PX 0.01999 0.01281 0.00488 0.06163 -0.01473 39 1PY -0.01092 0.01519 0.00039 0.00395 0.00359 40 1PZ 0.00301 0.01230 -0.00255 0.00884 0.00091 41 17 H 1S -0.02146 -0.05489 -0.01256 -0.01068 0.00553 42 18 H 1S -0.00196 0.00363 -0.00510 0.00151 0.00955 43 19 C 1S 0.00164 0.00067 0.00200 0.00097 0.00005 44 1PX 0.00184 -0.00008 0.00275 0.00076 0.00023 45 1PY -0.00056 -0.00579 0.00134 -0.00164 0.00129 46 1PZ -0.00011 0.00119 -0.00042 0.00002 -0.00042 47 20 H 1S -0.00028 -0.00049 -0.00073 0.00045 0.00019 48 21 H 1S -0.00089 -0.00032 -0.00025 -0.00058 -0.00016 49 22 C 1S 0.00007 -0.00058 0.00027 0.00013 0.00000 50 1PX -0.00016 -0.00045 -0.00012 0.00005 -0.00012 51 1PY -0.00002 0.00000 0.00004 -0.00004 0.00004 52 1PZ 0.00021 0.00041 0.00021 -0.00004 0.00008 53 23 H 1S -0.00003 -0.00041 0.00015 -0.00013 0.00011 54 24 H 1S 0.00023 0.00003 0.00021 0.00013 0.00009 55 25 C 1S 0.00049 -0.00035 0.00028 0.00034 0.00002 56 1PX 0.00038 -0.00035 -0.00010 0.00018 0.00007 57 1PY 0.00038 -0.00104 0.00116 0.00006 0.00055 58 1PZ -0.00030 0.00032 -0.00099 -0.00026 -0.00036 59 26 H 1S -0.00028 0.00026 -0.00006 -0.00016 0.00068 60 27 H 1S -0.00012 0.00006 -0.00016 -0.00003 -0.00009 61 28 C 1S 0.00041 -0.00018 0.00009 0.00010 -0.00021 62 1PX 0.00033 -0.00009 -0.00045 0.00021 -0.00011 63 1PY 0.00011 0.00008 -0.00024 0.00012 -0.00006 64 1PZ 0.00028 -0.00015 -0.00025 0.00035 0.00029 65 29 H 1S 0.00008 0.00020 0.00009 0.00009 0.00001 66 30 H 1S -0.00070 0.00054 -0.00061 -0.00013 0.00065 31 32 33 34 35 31 13 C 1S 1.08556 32 1PX 0.03056 1.00011 33 1PY -0.03431 -0.02017 1.03220 34 1PZ -0.00830 -0.02781 -0.03184 1.12803 35 14 H 1S 0.51198 0.22698 -0.60622 0.54112 0.87814 36 15 H 1S 0.50559 0.35088 -0.13094 -0.75985 0.01575 37 16 C 1S 0.20195 -0.44238 0.01329 -0.04316 -0.01064 38 1PX 0.43632 -0.73734 -0.00049 -0.07403 -0.00739 39 1PY 0.03490 -0.03871 0.08822 -0.00729 -0.00800 40 1PZ 0.04252 -0.07350 0.00343 0.06664 0.00007 41 17 H 1S -0.00852 0.00423 -0.00797 -0.00063 0.00639 42 18 H 1S 0.00156 0.00842 0.00367 -0.00691 -0.01551 43 19 C 1S 0.00455 -0.00829 0.00028 -0.00121 -0.00112 44 1PX 0.00387 -0.00656 0.00092 -0.00097 -0.00117 45 1PY -0.00549 0.00922 -0.00022 0.00024 -0.00101 46 1PZ 0.00157 -0.00234 0.00054 -0.00010 0.00008 47 20 H 1S 0.00000 -0.00052 -0.00053 -0.00059 -0.00057 48 21 H 1S 0.00051 0.00070 0.00192 0.00130 0.00062 49 22 C 1S 0.00007 -0.00041 0.00001 0.00004 0.00007 50 1PX 0.00011 -0.00041 0.00016 -0.00008 -0.00008 51 1PY -0.00020 0.00048 0.00005 0.00007 0.00001 52 1PZ 0.00014 0.00004 -0.00025 -0.00010 0.00016 53 23 H 1S -0.00034 0.00070 -0.00004 -0.00011 -0.00005 54 24 H 1S 0.00014 -0.00020 0.00001 -0.00016 -0.00016 55 25 C 1S 0.00029 -0.00080 -0.00035 0.00003 0.00046 56 1PX 0.00041 -0.00095 -0.00018 0.00000 0.00046 57 1PY -0.00118 0.00220 -0.00056 -0.00018 0.00011 58 1PZ 0.00048 -0.00101 0.00040 0.00038 0.00002 59 26 H 1S -0.00007 0.00042 0.00022 -0.00048 -0.00008 60 27 H 1S -0.00007 0.00017 0.00009 0.00001 -0.00016 61 28 C 1S -0.00069 0.00114 0.00017 0.00043 0.00032 62 1PX -0.00018 0.00015 0.00009 0.00024 0.00009 63 1PY 0.00000 -0.00006 -0.00012 -0.00003 0.00018 64 1PZ 0.00064 -0.00143 -0.00045 -0.00053 -0.00014 65 29 H 1S -0.00002 0.00015 -0.00021 -0.00002 0.00048 66 30 H 1S 0.00057 -0.00100 0.00036 -0.00006 -0.00029 36 37 38 39 40 36 15 H 1S 0.86744 37 16 C 1S 0.00012 1.08401 38 1PX -0.00824 -0.01870 1.00885 39 1PY 0.00315 -0.03877 0.02358 1.05037 40 1PZ 0.00559 0.01240 -0.02743 0.03675 1.12703 41 17 H 1S -0.01417 0.50549 -0.20066 -0.63971 -0.50717 42 18 H 1S 0.06041 0.50266 -0.34523 -0.11984 0.75873 43 19 C 1S 0.00054 -0.02254 0.01008 0.01160 0.01428 44 1PX 0.00089 -0.02006 0.00318 0.00949 0.01476 45 1PY 0.00013 0.01535 -0.00585 -0.02909 -0.00743 46 1PZ -0.00029 -0.00470 -0.00072 0.00096 0.00043 47 20 H 1S 0.00045 0.00582 -0.00279 -0.00250 -0.00047 48 21 H 1S -0.00035 0.00122 -0.01779 -0.00553 -0.00767 49 22 C 1S -0.00034 0.00024 0.00048 -0.00033 -0.00354 50 1PX -0.00031 0.00137 -0.00107 -0.00270 -0.00283 51 1PY 0.00023 0.00094 -0.00120 0.00016 0.00153 52 1PZ 0.00016 -0.00315 0.00097 0.00323 0.00110 53 23 H 1S 0.00006 0.00056 -0.00119 -0.00132 -0.00067 54 24 H 1S 0.00034 -0.00093 -0.00018 0.00157 0.00297 55 25 C 1S -0.00053 -0.00304 0.00253 0.00422 -0.00626 56 1PX -0.00092 -0.00528 0.00338 0.00209 -0.00902 57 1PY 0.00090 0.00549 -0.00388 0.00308 0.00347 58 1PZ -0.00114 -0.00505 0.00456 -0.00545 -0.00664 59 26 H 1S 0.00029 -0.00087 -0.00240 0.00108 0.00184 60 27 H 1S 0.00016 0.00141 -0.00096 -0.00156 0.00174 61 28 C 1S -0.00015 0.00037 0.00011 0.00085 0.00004 62 1PX -0.00033 -0.00140 0.00105 -0.00215 -0.00096 63 1PY -0.00015 0.00015 -0.00022 0.00006 -0.00165 64 1PZ 0.00015 0.00030 -0.00028 0.00143 -0.00112 65 29 H 1S 0.00000 0.00214 -0.00142 0.00426 -0.00219 66 30 H 1S -0.00013 -0.00126 0.00085 -0.00273 0.00022 41 42 43 44 45 41 17 H 1S 0.86292 42 18 H 1S 0.02260 0.85826 43 19 C 1S -0.00276 0.00005 1.09194 44 1PX 0.00969 0.00291 -0.00716 1.06534 45 1PY 0.00086 0.00412 -0.04709 -0.04813 1.04974 46 1PZ -0.00013 0.00384 -0.02267 0.06883 -0.01288 47 20 H 1S 0.00106 0.00062 0.51161 -0.50122 -0.05185 48 21 H 1S 0.05092 0.00796 0.51650 0.44699 -0.70046 49 22 C 1S -0.00111 0.00190 0.19034 -0.23994 0.07604 50 1PX -0.00168 0.00481 0.26973 -0.21886 0.08377 51 1PY 0.00165 -0.00076 -0.03899 0.05769 0.05577 52 1PZ 0.00126 -0.00096 -0.33836 0.36127 -0.09716 53 23 H 1S 0.00073 0.00375 -0.00809 -0.00085 -0.00571 54 24 H 1S 0.00080 0.00034 -0.00558 0.00623 -0.00704 55 25 C 1S -0.00009 0.00043 -0.00043 -0.00155 -0.00907 56 1PX 0.00116 0.00367 -0.01251 0.00878 0.00198 57 1PY -0.00084 -0.00118 0.00306 -0.01084 0.00197 58 1PZ 0.00150 -0.00159 0.01348 -0.01309 0.01414 59 26 H 1S 0.00004 0.01623 0.00142 0.00213 0.00390 60 27 H 1S -0.00040 -0.00057 0.03694 -0.02994 0.01618 61 28 C 1S -0.00149 0.00217 0.00284 0.02344 0.01700 62 1PX -0.00048 0.00073 0.01633 0.00705 0.01989 63 1PY 0.00087 -0.00122 0.01616 -0.01672 0.00623 64 1PZ 0.00170 -0.00286 -0.03569 -0.02576 -0.05007 65 29 H 1S 0.00091 -0.00056 -0.00314 -0.00614 -0.00813 66 30 H 1S 0.00067 0.00018 0.00575 0.00267 0.00954 46 47 48 49 50 46 1PZ 1.05221 47 20 H 1S -0.66943 0.85719 48 21 H 1S 0.09795 0.02078 0.86326 49 22 C 1S 0.35327 -0.00843 -0.00927 1.09939 50 1PX 0.39767 -0.00109 -0.01935 -0.02519 1.07829 51 1PY -0.06398 -0.00906 0.00259 -0.02091 -0.02133 52 1PZ -0.44890 0.00364 0.00833 0.00667 0.05016 53 23 H 1S -0.00892 0.02905 -0.01809 0.51227 0.04196 54 24 H 1S -0.00273 -0.02194 0.04227 0.50753 -0.78779 55 25 C 1S -0.00624 0.01659 0.01440 0.20772 0.13873 56 1PX -0.00432 -0.00875 -0.00556 -0.08470 0.02687 57 1PY 0.03259 -0.04042 -0.01607 -0.30903 -0.15443 58 1PZ 0.01995 -0.01610 -0.02227 -0.30561 -0.16911 59 26 H 1S -0.00093 0.00256 0.00139 -0.00084 -0.00773 60 27 H 1S 0.04929 -0.00312 -0.00519 -0.01574 -0.01545 61 28 C 1S -0.02670 0.00750 -0.00424 -0.00016 -0.00213 62 1PX 0.00034 0.00654 -0.00569 0.00356 -0.00418 63 1PY 0.02755 -0.00299 -0.00067 0.00863 0.00568 64 1PZ 0.01298 -0.01146 0.01298 0.00612 0.00686 65 29 H 1S 0.00504 -0.00135 0.00707 0.01184 0.00965 66 30 H 1S -0.00229 0.00770 -0.00105 0.01907 0.00225 51 52 53 54 55 51 1PY 1.05100 52 1PZ -0.06028 1.01764 53 23 H 1S -0.69609 0.47550 0.87766 54 24 H 1S 0.12504 -0.28650 0.01426 0.87268 55 25 C 1S 0.35542 0.22090 -0.01469 -0.00099 1.10028 56 1PX -0.13588 -0.11530 -0.00461 0.00897 -0.00104 57 1PY -0.38992 -0.34355 -0.00801 0.00069 0.00278 58 1PZ -0.42274 -0.19651 0.01632 0.00746 0.03545 59 26 H 1S -0.00118 -0.00567 -0.01365 0.05820 0.50876 60 27 H 1S -0.00806 0.01101 0.00745 -0.01360 0.51379 61 28 C 1S -0.01542 0.00800 0.03588 0.00146 0.18701 62 1PX 0.01515 0.01085 -0.01672 0.00129 -0.12135 63 1PY 0.03629 0.01131 -0.05395 -0.00110 -0.37240 64 1PZ -0.01310 0.00049 0.02012 -0.00465 0.18356 65 29 H 1S 0.01945 0.01133 -0.00471 0.00235 -0.00927 66 30 H 1S 0.03459 0.02953 -0.00390 0.00186 -0.00951 56 57 58 59 60 56 1PX 1.12384 57 1PY -0.04629 0.98139 58 1PZ 0.00783 -0.01000 1.04461 59 26 H 1S 0.65652 -0.23835 0.47761 0.86921 60 27 H 1S -0.67855 0.16148 0.47318 0.01331 0.87735 61 28 C 1S 0.10807 0.35131 -0.22033 -0.00425 -0.00737 62 1PX 0.00163 -0.18023 0.11118 -0.00404 0.00416 63 1PY -0.17404 -0.50615 0.34687 0.00584 0.00903 64 1PZ 0.08952 0.30689 -0.10868 -0.00022 0.00289 65 29 H 1S 0.00432 -0.01692 0.01496 0.04439 -0.01776 66 30 H 1S -0.00555 0.00240 0.00786 -0.02071 0.02632 61 62 63 64 65 61 28 C 1S 1.08869 62 1PX 0.00209 1.12627 63 1PY 0.04756 -0.02515 1.02020 64 1PZ 0.03784 0.04695 0.01825 0.99210 65 29 H 1S 0.51851 -0.61678 0.56587 0.06410 0.87184 66 30 H 1S 0.51417 0.70553 0.26920 0.36277 0.01384 66 66 30 H 1S 0.85654 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12185 2 1PX 0.00000 1.05673 3 1PY 0.00000 0.00000 1.05192 4 1PZ 0.00000 0.00000 0.00000 0.98160 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11405 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98883 7 1PY 0.00000 1.03955 8 1PZ 0.00000 0.00000 1.04443 9 3 C 1S 0.00000 0.00000 0.00000 1.09162 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95081 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96029 12 1PZ 0.00000 0.98224 13 4 C 1S 0.00000 0.00000 1.10278 14 1PX 0.00000 0.00000 0.00000 0.95102 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95553 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00575 17 5 H 1S 0.00000 0.86165 18 6 H 1S 0.00000 0.00000 0.85441 19 7 C 1S 0.00000 0.00000 0.00000 1.08062 20 1PX 0.00000 0.00000 0.00000 0.00000 1.02252 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.06482 22 1PZ 0.00000 1.08464 23 8 H 1S 0.00000 0.00000 0.86014 24 9 H 1S 0.00000 0.00000 0.00000 0.86808 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08670 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.10419 27 1PY 0.00000 0.98695 28 1PZ 0.00000 0.00000 1.06960 29 11 H 1S 0.00000 0.00000 0.00000 0.87789 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86723 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08556 32 1PX 0.00000 1.00011 33 1PY 0.00000 0.00000 1.03220 34 1PZ 0.00000 0.00000 0.00000 1.12803 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87814 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86744 37 16 C 1S 0.00000 1.08401 38 1PX 0.00000 0.00000 1.00885 39 1PY 0.00000 0.00000 0.00000 1.05037 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12703 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86292 42 18 H 1S 0.00000 0.85826 43 19 C 1S 0.00000 0.00000 1.09194 44 1PX 0.00000 0.00000 0.00000 1.06534 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04974 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05221 47 20 H 1S 0.00000 0.85719 48 21 H 1S 0.00000 0.00000 0.86326 49 22 C 1S 0.00000 0.00000 0.00000 1.09939 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07829 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05100 52 1PZ 0.00000 1.01764 53 23 H 1S 0.00000 0.00000 0.87766 54 24 H 1S 0.00000 0.00000 0.00000 0.87268 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10028 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12384 57 1PY 0.00000 0.98139 58 1PZ 0.00000 0.00000 1.04461 59 26 H 1S 0.00000 0.00000 0.00000 0.86921 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87735 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08869 62 1PX 0.00000 1.12627 63 1PY 0.00000 0.00000 1.02020 64 1PZ 0.00000 0.00000 0.00000 0.99210 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87184 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85654 Gross orbital populations: 1 1 1 C 1S 1.12185 2 1PX 1.05673 3 1PY 1.05192 4 1PZ 0.98160 5 2 C 1S 1.11405 6 1PX 0.98883 7 1PY 1.03955 8 1PZ 1.04443 9 3 C 1S 1.09162 10 1PX 0.95081 11 1PY 0.96029 12 1PZ 0.98224 13 4 C 1S 1.10278 14 1PX 0.95102 15 1PY 0.95553 16 1PZ 1.00575 17 5 H 1S 0.86165 18 6 H 1S 0.85441 19 7 C 1S 1.08062 20 1PX 1.02252 21 1PY 1.06482 22 1PZ 1.08464 23 8 H 1S 0.86014 24 9 H 1S 0.86808 25 10 C 1S 1.08670 26 1PX 1.10419 27 1PY 0.98695 28 1PZ 1.06960 29 11 H 1S 0.87789 30 12 H 1S 0.86723 31 13 C 1S 1.08556 32 1PX 1.00011 33 1PY 1.03220 34 1PZ 1.12803 35 14 H 1S 0.87814 36 15 H 1S 0.86744 37 16 C 1S 1.08401 38 1PX 1.00885 39 1PY 1.05037 40 1PZ 1.12703 41 17 H 1S 0.86292 42 18 H 1S 0.85826 43 19 C 1S 1.09194 44 1PX 1.06534 45 1PY 1.04974 46 1PZ 1.05221 47 20 H 1S 0.85719 48 21 H 1S 0.86326 49 22 C 1S 1.09939 50 1PX 1.07829 51 1PY 1.05100 52 1PZ 1.01764 53 23 H 1S 0.87766 54 24 H 1S 0.87268 55 25 C 1S 1.10028 56 1PX 1.12384 57 1PY 0.98139 58 1PZ 1.04461 59 26 H 1S 0.86921 60 27 H 1S 0.87735 61 28 C 1S 1.08869 62 1PX 1.12627 63 1PY 1.02020 64 1PZ 0.99210 65 29 H 1S 0.87184 66 30 H 1S 0.85654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.186854 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.015073 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861652 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854415 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.252587 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868084 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.247444 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867231 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245902 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878140 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867441 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.270254 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.862925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858262 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.259226 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857190 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.863262 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.246321 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877658 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872680 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250114 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869212 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877352 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.227251 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871837 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856542 Mulliken charges: 1 1 C -0.212105 2 C -0.186854 3 C 0.015043 4 C -0.015073 5 H 0.138348 6 H 0.145585 7 C -0.252587 8 H 0.139859 9 H 0.131916 10 C -0.247444 11 H 0.122112 12 H 0.132769 13 C -0.245902 14 H 0.121860 15 H 0.132559 16 C -0.270254 17 H 0.137075 18 H 0.141738 19 C -0.259226 20 H 0.142810 21 H 0.136738 22 C -0.246321 23 H 0.122342 24 H 0.127320 25 C -0.250114 26 H 0.130788 27 H 0.122648 28 C -0.227251 29 H 0.128163 30 H 0.143458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073757 2 C -0.041269 3 C 0.015043 4 C -0.015073 7 C 0.019188 10 C 0.007436 13 C 0.008517 16 C 0.008560 19 C 0.020322 22 C 0.003341 25 C 0.003322 28 C 0.044370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2745 Y= -0.8590 Z= 1.0664 Tot= 1.3966 N-N= 4.134769350173D+02 E-N=-7.431274550099D+02 KE=-4.349634865429D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096984 -1.161973 2 O -1.065811 -1.131000 3 O -0.966552 -1.029358 4 O -0.958767 -1.017906 5 O -0.934687 -0.999890 6 O -0.901016 -0.959181 7 O -0.803784 -0.855715 8 O -0.781426 -0.832411 9 O -0.757689 -0.813409 10 O -0.732787 -0.790076 11 O -0.665720 -0.720724 12 O -0.631658 -0.681130 13 O -0.593902 -0.633048 14 O -0.577205 -0.625016 15 O -0.553134 -0.578843 16 O -0.549382 -0.599513 17 O -0.538083 -0.580193 18 O -0.527380 -0.573082 19 O -0.507705 -0.546552 20 O -0.496846 -0.517187 21 O -0.477677 -0.529427 22 O -0.476422 -0.511759 23 O -0.468627 -0.484364 24 O -0.462517 -0.501842 25 O -0.445278 -0.508789 26 O -0.435622 -0.473172 27 O -0.426543 -0.455869 28 O -0.416007 -0.481711 29 O -0.410138 -0.470928 30 O -0.405885 -0.447070 31 O -0.395627 -0.448062 32 O -0.354000 -0.426022 33 O -0.282928 -0.362952 34 V 0.007681 -0.330931 35 V 0.076288 -0.290324 36 V 0.141966 -0.229180 37 V 0.145549 -0.234043 38 V 0.149592 -0.223485 39 V 0.154087 -0.216122 40 V 0.155738 -0.213466 41 V 0.168439 -0.223737 42 V 0.172748 -0.228916 43 V 0.178532 -0.230552 44 V 0.182706 -0.237090 45 V 0.188389 -0.218039 46 V 0.197661 -0.234367 47 V 0.204789 -0.259722 48 V 0.207197 -0.270775 49 V 0.211586 -0.256512 50 V 0.214737 -0.263477 51 V 0.218265 -0.253351 52 V 0.224343 -0.252657 53 V 0.225112 -0.249102 54 V 0.227489 -0.250758 55 V 0.230428 -0.237561 56 V 0.232473 -0.268894 57 V 0.234414 -0.236317 58 V 0.237189 -0.267114 59 V 0.239655 -0.262544 60 V 0.240445 -0.275009 61 V 0.240749 -0.273417 62 V 0.241852 -0.262033 63 V 0.244585 -0.253136 64 V 0.245382 -0.260217 65 V 0.250054 -0.250468 66 V 0.252561 -0.245807 Total kinetic energy from orbitals=-4.349634865429D+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 0.000704341 -0.000479805 -0.000229080 2 6 0.000411644 0.000379210 0.000242362 3 6 -0.000350946 -0.000749561 0.000077630 4 6 -0.000560375 -0.000133899 -0.000092508 5 1 -0.000255763 -0.000118015 0.000285435 6 1 0.000080597 -0.000149637 -0.000083188 7 6 -0.000189349 0.000248621 0.000274868 8 1 -0.000131388 0.000026024 -0.000093663 9 1 -0.000033822 -0.000262499 0.000040457 10 6 -0.001214125 0.000751758 0.000735700 11 1 0.001927975 -0.000063768 -0.000052153 12 1 -0.000638360 0.000971810 -0.001672502 13 6 -0.001114097 -0.000706938 0.000014684 14 1 0.000004997 -0.000271503 -0.000078722 15 1 -0.000038580 -0.000057259 0.000168546 16 6 -0.000068463 -0.000678496 0.000366172 17 1 0.000305695 0.000703576 -0.000337432 18 1 0.000506583 -0.000136820 0.000739463 19 6 -0.000089799 -0.000317901 -0.000360062 20 1 0.000085148 -0.000035131 -0.000189026 21 1 -0.000495555 0.000688758 0.000071596 22 6 0.000808974 0.000699990 -0.000205027 23 1 0.000101555 0.000650155 0.000563118 24 1 -0.000113030 -0.000233290 -0.000039267 25 6 0.001155405 -0.001046515 -0.000964407 26 1 -0.001377744 -0.000103230 0.001012018 27 1 -0.000001595 -0.000145353 0.000002546 28 6 0.000479738 -0.000950839 -0.000022401 29 1 -0.000921958 0.000782713 0.000155964 30 1 0.001022299 0.000737845 -0.000331118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001927975 RMS 0.000584339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002010259 RMS 0.000420868 Search for a local minimum. Step number 1 out of a maximum of 180 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 --- 0.00324 0.00514 0.00521 0.00579 0.01217 Eigenvalues --- 0.01290 0.01292 0.01579 0.01716 0.01786 Eigenvalues --- 0.02452 0.02655 0.02922 0.03028 0.03621 Eigenvalues --- 0.04070 0.04222 0.04719 0.04857 0.04954 Eigenvalues --- 0.05116 0.05238 0.05281 0.05732 0.05919 Eigenvalues --- 0.06060 0.06766 0.07242 0.07420 0.07515 Eigenvalues --- 0.07888 0.07903 0.07949 0.08111 0.08962 Eigenvalues --- 0.09028 0.09414 0.09486 0.09555 0.10934 Eigenvalues --- 0.11829 0.12206 0.12527 0.13581 0.16000 Eigenvalues --- 0.16538 0.18728 0.19148 0.19474 0.22110 Eigenvalues --- 0.22497 0.23233 0.24531 0.24882 0.25000 Eigenvalues --- 0.26102 0.27878 0.28151 0.28301 0.31080 Eigenvalues --- 0.31280 0.32141 0.32536 0.32593 0.32597 Eigenvalues --- 0.32733 0.32778 0.32824 0.32836 0.32850 Eigenvalues --- 0.33101 0.33147 0.33183 0.33349 0.33376 Eigenvalues --- 0.33447 0.33501 0.33518 0.33708 0.34913 Eigenvalues --- 0.35355 0.36914 0.45819 0.52987 RFO step: Lambda=-3.06257150D-04 EMin= 3.24425975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03718311 RMS(Int)= 0.00036181 Iteration 2 RMS(Cart)= 0.00067960 RMS(Int)= 0.00002084 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60036 0.00079 0.00000 0.00165 0.00165 2.60201 R2 2.05103 -0.00037 0.00000 -0.00106 -0.00106 2.04997 R3 2.81423 -0.00028 0.00000 -0.00121 -0.00122 2.81301 R4 2.55111 -0.00031 0.00000 -0.00063 -0.00062 2.55049 R5 2.05816 0.00019 0.00000 0.00054 0.00054 2.05869 R6 2.82825 0.00051 0.00000 0.00176 0.00177 2.83002 R7 2.75976 0.00062 0.00000 0.00167 0.00167 2.76143 R8 2.84858 0.00039 0.00000 0.00087 0.00088 2.84945 R9 2.83722 0.00043 0.00000 0.00119 0.00119 2.83840 R10 2.09873 0.00016 0.00000 0.00048 0.00048 2.09921 R11 2.09315 0.00027 0.00000 0.00081 0.00081 2.09396 R12 2.90239 -0.00012 0.00000 0.00001 0.00000 2.90239 R13 2.09444 -0.00192 0.00000 -0.00585 -0.00585 2.08859 R14 2.09772 -0.00201 0.00000 -0.00616 -0.00616 2.09156 R15 2.90113 -0.00150 0.00000 -0.00509 -0.00510 2.89604 R16 2.08875 -0.00023 0.00000 -0.00069 -0.00069 2.08806 R17 2.09361 -0.00014 0.00000 -0.00044 -0.00044 2.09317 R18 2.90073 0.00075 0.00000 0.00237 0.00236 2.90308 R19 2.09341 0.00083 0.00000 0.00254 0.00254 2.09594 R20 2.09524 0.00089 0.00000 0.00270 0.00270 2.09794 R21 2.08396 0.00019 0.00000 0.00057 0.00057 2.08453 R22 2.07825 0.00084 0.00000 0.00249 0.00249 2.08074 R23 2.98101 0.00065 0.00000 0.00286 0.00286 2.98387 R24 2.08151 0.00086 0.00000 0.00256 0.00256 2.08408 R25 2.08793 -0.00007 0.00000 -0.00022 -0.00022 2.08771 R26 2.95044 0.00094 0.00000 0.00391 0.00391 2.95435 R27 2.08180 0.00165 0.00000 0.00493 0.00493 2.08673 R28 2.08273 0.00004 0.00000 0.00013 0.00013 2.08286 R29 2.98862 -0.00024 0.00000 -0.00113 -0.00114 2.98749 R30 2.08442 -0.00121 0.00000 -0.00362 -0.00362 2.08081 R31 2.08732 -0.00128 0.00000 -0.00385 -0.00385 2.08347 A1 2.12161 0.00014 0.00000 -0.00018 -0.00018 2.12143 A2 1.96082 0.00014 0.00000 0.00141 0.00142 1.96225 A3 2.03753 -0.00031 0.00000 -0.00331 -0.00333 2.03421 A4 2.11495 0.00005 0.00000 -0.00008 -0.00012 2.11483 A5 2.16037 -0.00010 0.00000 0.00004 0.00002 2.16039 A6 2.00786 0.00005 0.00000 -0.00001 -0.00006 2.00780 A7 2.08338 0.00070 0.00000 0.00301 0.00289 2.08627 A8 2.13399 -0.00016 0.00000 -0.00094 -0.00103 2.13295 A9 2.06581 -0.00054 0.00000 -0.00197 -0.00208 2.06373 A10 2.16191 0.00120 0.00000 0.00867 0.00862 2.17053 A11 1.88193 -0.00028 0.00000 0.00047 0.00043 1.88236 A12 2.15197 -0.00083 0.00000 -0.00129 -0.00139 2.15058 A13 1.89990 0.00006 0.00000 -0.00124 -0.00124 1.89866 A14 1.92018 -0.00011 0.00000 0.00029 0.00029 1.92047 A15 1.95703 0.00010 0.00000 0.00257 0.00256 1.95959 A16 1.84716 0.00000 0.00000 -0.00062 -0.00062 1.84654 A17 1.91914 -0.00021 0.00000 -0.00243 -0.00243 1.91671 A18 1.91717 0.00015 0.00000 0.00120 0.00121 1.91837 A19 1.92382 0.00002 0.00000 0.00193 0.00193 1.92575 A20 1.91551 -0.00004 0.00000 -0.00097 -0.00097 1.91454 A21 1.92024 0.00035 0.00000 0.00345 0.00343 1.92367 A22 1.85754 0.00004 0.00000 -0.00091 -0.00091 1.85663 A23 1.92448 -0.00004 0.00000 0.00176 0.00175 1.92623 A24 1.92140 -0.00035 0.00000 -0.00546 -0.00545 1.91594 A25 1.92626 -0.00014 0.00000 -0.00226 -0.00225 1.92401 A26 1.90921 0.00001 0.00000 0.00103 0.00105 1.91027 A27 1.94339 -0.00003 0.00000 -0.00117 -0.00121 1.94219 A28 1.85399 0.00001 0.00000 0.00041 0.00041 1.85439 A29 1.91789 0.00012 0.00000 0.00005 0.00006 1.91795 A30 1.91092 0.00002 0.00000 0.00205 0.00205 1.91297 A31 1.98041 0.00001 0.00000 -0.00060 -0.00061 1.97980 A32 1.91682 -0.00001 0.00000 -0.00178 -0.00179 1.91503 A33 1.88971 -0.00016 0.00000 0.00031 0.00031 1.89002 A34 1.90754 -0.00023 0.00000 -0.00212 -0.00211 1.90543 A35 1.91462 0.00039 0.00000 0.00415 0.00414 1.91876 A36 1.85018 -0.00001 0.00000 0.00015 0.00015 1.85033 A37 1.98210 -0.00003 0.00000 -0.00193 -0.00193 1.98017 A38 1.97532 -0.00030 0.00000 -0.00054 -0.00055 1.97477 A39 1.79051 0.00039 0.00000 0.00254 0.00254 1.79305 A40 1.85747 0.00006 0.00000 -0.00041 -0.00041 1.85706 A41 1.92029 -0.00034 0.00000 -0.00163 -0.00162 1.91867 A42 1.93938 0.00023 0.00000 0.00207 0.00206 1.94144 A43 1.89349 0.00013 0.00000 0.00244 0.00244 1.89593 A44 1.87660 0.00013 0.00000 -0.00170 -0.00170 1.87490 A45 2.04802 -0.00037 0.00000 -0.00099 -0.00100 2.04702 A46 1.86389 -0.00002 0.00000 0.00083 0.00083 1.86473 A47 1.88296 0.00032 0.00000 0.00278 0.00278 1.88574 A48 1.89104 -0.00017 0.00000 -0.00322 -0.00323 1.88781 A49 1.88421 0.00033 0.00000 0.00247 0.00248 1.88669 A50 1.88767 0.00005 0.00000 0.00096 0.00096 1.88863 A51 2.04286 -0.00001 0.00000 0.00154 0.00153 2.04439 A52 1.87141 0.00000 0.00000 -0.00022 -0.00023 1.87118 A53 1.87337 -0.00031 0.00000 -0.00384 -0.00383 1.86954 A54 1.89760 -0.00005 0.00000 -0.00104 -0.00105 1.89656 A55 1.75997 0.00040 0.00000 0.00221 0.00220 1.76217 A56 1.96616 0.00000 0.00000 0.00152 0.00153 1.96769 A57 2.00493 -0.00013 0.00000 -0.00090 -0.00089 2.00404 A58 1.94250 -0.00008 0.00000 0.00027 0.00026 1.94276 A59 1.92059 -0.00029 0.00000 -0.00294 -0.00292 1.91767 A60 1.86946 0.00008 0.00000 -0.00020 -0.00020 1.86926 D1 2.67353 -0.00009 0.00000 -0.01625 -0.01629 2.65724 D2 -0.89467 -0.00015 0.00000 0.00108 0.00110 -0.89357 D3 -1.07139 -0.00026 0.00000 -0.02078 -0.02082 -1.09221 D4 1.64360 -0.00032 0.00000 -0.00345 -0.00343 1.64017 D5 -0.90381 0.00006 0.00000 -0.00081 -0.00084 -0.90464 D6 -2.97596 -0.00009 0.00000 -0.00309 -0.00310 -2.97906 D7 1.16011 -0.00010 0.00000 -0.00336 -0.00337 1.15674 D8 1.66572 0.00005 0.00000 -0.00404 -0.00406 1.66167 D9 -0.40643 -0.00009 0.00000 -0.00632 -0.00632 -0.41276 D10 -2.55354 -0.00010 0.00000 -0.00659 -0.00660 -2.56014 D11 -0.02768 0.00053 0.00000 0.02286 0.02289 -0.00479 D12 3.11838 0.00016 0.00000 -0.00513 -0.00514 3.11324 D13 3.11774 0.00070 0.00000 0.03934 0.03938 -3.12607 D14 -0.01938 0.00033 0.00000 0.01135 0.01135 -0.00804 D15 1.81460 0.00002 0.00000 0.00323 0.00322 1.81782 D16 -2.45186 0.00000 0.00000 0.00194 0.00194 -2.44992 D17 -0.31275 0.00018 0.00000 0.00547 0.00547 -0.30728 D18 -1.32338 0.00018 0.00000 0.01879 0.01879 -1.30459 D19 0.69335 0.00016 0.00000 0.01750 0.01751 0.71086 D20 2.83246 0.00035 0.00000 0.02103 0.02104 2.85349 D21 -0.57505 -0.00028 0.00000 -0.01731 -0.01730 -0.59235 D22 3.05730 -0.00046 0.00000 -0.03822 -0.03825 3.01905 D23 2.56225 0.00008 0.00000 0.00959 0.00962 2.57187 D24 -0.08859 -0.00009 0.00000 -0.01132 -0.01133 -0.09991 D25 -0.18657 -0.00033 0.00000 -0.01949 -0.01949 -0.20605 D26 -2.32714 -0.00003 0.00000 -0.01498 -0.01499 -2.34213 D27 1.94325 0.00007 0.00000 -0.01437 -0.01438 1.92887 D28 2.95945 -0.00070 0.00000 -0.04722 -0.04718 2.91227 D29 0.81888 -0.00041 0.00000 -0.04272 -0.04269 0.77619 D30 -1.19391 -0.00030 0.00000 -0.04211 -0.04208 -1.23599 D31 1.17902 -0.00007 0.00000 -0.00070 -0.00068 1.17834 D32 -2.98380 -0.00026 0.00000 -0.00315 -0.00313 -2.98693 D33 -0.89264 0.00011 0.00000 0.00064 0.00064 -0.89200 D34 -2.38619 0.00048 0.00000 0.01950 0.01947 -2.36672 D35 -0.26582 0.00029 0.00000 0.01704 0.01701 -0.24881 D36 1.82533 0.00066 0.00000 0.02083 0.02079 1.84612 D37 2.95388 0.00007 0.00000 -0.00484 -0.00484 2.94903 D38 -1.28889 0.00011 0.00000 -0.00539 -0.00539 -1.29428 D39 0.82787 -0.00012 0.00000 -0.01059 -0.01060 0.81727 D40 0.83755 0.00008 0.00000 -0.00330 -0.00329 0.83426 D41 2.87798 0.00012 0.00000 -0.00385 -0.00384 2.87413 D42 -1.28845 -0.00012 0.00000 -0.00904 -0.00905 -1.29750 D43 -1.18849 0.00011 0.00000 -0.00184 -0.00183 -1.19033 D44 0.85193 0.00015 0.00000 -0.00239 -0.00238 0.84954 D45 2.96868 -0.00009 0.00000 -0.00758 -0.00759 2.96109 D46 3.10211 0.00011 0.00000 0.00527 0.00528 3.10739 D47 1.06831 0.00017 0.00000 0.00546 0.00547 1.07378 D48 -1.04615 0.00015 0.00000 0.00296 0.00297 -1.04318 D49 0.97649 -0.00012 0.00000 -0.00058 -0.00058 0.97591 D50 -1.05731 -0.00006 0.00000 -0.00039 -0.00039 -1.05770 D51 3.11142 -0.00008 0.00000 -0.00290 -0.00289 3.10853 D52 -1.06785 0.00006 0.00000 0.00276 0.00276 -1.06509 D53 -3.10165 0.00013 0.00000 0.00296 0.00295 -3.09869 D54 1.06708 0.00011 0.00000 0.00045 0.00045 1.06753 D55 0.71545 0.00014 0.00000 0.01189 0.01190 0.72735 D56 2.86114 -0.00003 0.00000 0.00759 0.00760 2.86874 D57 -1.40045 0.00005 0.00000 0.00890 0.00890 -1.39155 D58 2.85520 0.00004 0.00000 0.00827 0.00827 2.86347 D59 -1.28229 -0.00013 0.00000 0.00397 0.00397 -1.27832 D60 0.73930 -0.00006 0.00000 0.00527 0.00527 0.74457 D61 -1.39801 0.00013 0.00000 0.00998 0.00999 -1.38803 D62 0.74767 -0.00004 0.00000 0.00568 0.00569 0.75336 D63 2.76927 0.00004 0.00000 0.00699 0.00699 2.77626 D64 -2.28161 0.00006 0.00000 -0.00039 -0.00038 -2.28199 D65 1.99178 -0.00006 0.00000 -0.00171 -0.00171 1.99007 D66 -0.14338 0.00032 0.00000 0.00464 0.00464 -0.13875 D67 1.88697 0.00004 0.00000 0.00123 0.00123 1.88820 D68 -0.12282 -0.00007 0.00000 -0.00009 -0.00009 -0.12292 D69 -2.25799 0.00030 0.00000 0.00625 0.00625 -2.25174 D70 -0.16564 0.00004 0.00000 0.00149 0.00149 -0.16415 D71 -2.17543 -0.00007 0.00000 0.00016 0.00017 -2.17527 D72 1.97259 0.00031 0.00000 0.00651 0.00651 1.97910 D73 -1.39983 -0.00001 0.00000 -0.00568 -0.00567 -1.40550 D74 2.86380 -0.00021 0.00000 -0.00720 -0.00719 2.85660 D75 0.71451 -0.00016 0.00000 -0.00772 -0.00770 0.70681 D76 0.74379 0.00016 0.00000 -0.00084 -0.00084 0.74295 D77 -1.27577 -0.00004 0.00000 -0.00236 -0.00236 -1.27813 D78 2.85814 0.00001 0.00000 -0.00288 -0.00287 2.85527 D79 2.75564 0.00022 0.00000 -0.00008 -0.00009 2.75555 D80 0.73608 0.00002 0.00000 -0.00160 -0.00161 0.73447 D81 -1.41321 0.00006 0.00000 -0.00212 -0.00212 -1.41532 D82 -0.19197 -0.00014 0.00000 0.00407 0.00407 -0.18789 D83 1.89726 0.00005 0.00000 0.00719 0.00719 1.90445 D84 -2.31632 -0.00009 0.00000 0.00522 0.00522 -2.31110 D85 1.92805 0.00004 0.00000 0.00533 0.00533 1.93338 D86 -2.26591 0.00023 0.00000 0.00845 0.00845 -2.25747 D87 -0.19631 0.00010 0.00000 0.00648 0.00648 -0.18983 D88 -2.33615 -0.00015 0.00000 0.00252 0.00252 -2.33362 D89 -0.24692 0.00004 0.00000 0.00564 0.00564 -0.24128 D90 1.82268 -0.00009 0.00000 0.00367 0.00368 1.82636 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.146929 0.001800 NO RMS Displacement 0.037029 0.001200 NO Predicted change in Energy=-1.555922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689674 -0.962964 -0.962577 2 6 0 -1.284756 -0.941888 -0.761587 3 6 0 -0.513496 0.112253 -0.421686 4 6 0 0.884734 0.147948 -0.844806 5 1 0 2.519875 -0.990966 -1.660264 6 1 0 -0.884854 -1.766514 -1.350564 7 6 0 -2.731543 -1.067421 -0.395799 8 1 0 -3.347695 -0.854886 -1.295344 9 1 0 -2.962093 -2.113567 -0.112502 10 6 0 -3.128538 -0.117235 0.743704 11 1 0 -4.227771 -0.089435 0.855297 12 1 0 -2.726996 -0.496686 1.702763 13 6 0 -2.584116 1.289710 0.474038 14 1 0 -2.899144 1.981630 1.275865 15 1 0 -3.023658 1.681744 -0.464055 16 6 0 -1.051989 1.282624 0.361843 17 1 0 -0.716507 2.231399 -0.104458 18 1 0 -0.598327 1.262027 1.374893 19 6 0 1.774094 1.342080 -0.646956 20 1 0 2.383160 1.587580 -1.533276 21 1 0 1.218947 2.257044 -0.388062 22 6 0 2.710271 0.885983 0.539959 23 1 0 2.725882 1.682636 1.302435 24 1 0 3.736832 0.805963 0.139602 25 6 0 2.359008 -0.460154 1.253169 26 1 0 1.546220 -0.264277 1.974542 27 1 0 3.239095 -0.782577 1.833117 28 6 0 1.889206 -1.660141 0.337423 29 1 0 2.656980 -2.447662 0.284622 30 1 0 0.980903 -2.120689 0.759845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.981288 0.000000 3 C 2.510501 1.349662 0.000000 4 C 1.376925 2.429271 1.461285 0.000000 5 H 1.084796 3.909635 3.457240 2.153086 0.000000 6 H 2.724780 1.089414 2.128494 2.655635 3.505648 7 C 4.458622 1.497582 2.512376 3.841379 5.402047 8 H 5.049506 2.132647 3.119506 4.372884 5.880481 9 H 4.866771 2.146533 3.323477 4.522035 5.805840 10 C 5.180909 2.519025 2.872149 4.324354 6.200567 11 H 6.251710 3.464438 3.932836 5.392997 7.257515 12 H 5.179617 2.889859 3.127887 4.466571 6.251714 13 C 5.040207 2.862715 2.544837 3.882769 5.983933 14 H 5.893939 3.912086 3.473840 4.709286 6.842730 15 H 5.427570 3.161607 2.960745 4.215808 6.269374 16 C 3.783315 2.502944 1.507866 2.548409 4.692157 17 H 4.090236 3.290058 2.152354 2.729992 4.824763 18 H 3.955920 3.145310 2.134684 2.892699 4.900137 19 C 2.328083 3.819190 2.606969 1.502018 2.650677 20 H 2.704052 4.521872 3.435526 2.189021 2.585289 21 H 3.304558 4.079364 2.757284 2.183712 3.722967 22 C 2.591880 4.582072 3.451971 2.407251 2.898305 23 H 3.633622 5.218576 3.991525 3.218033 3.996020 24 H 2.921430 5.392909 4.342991 3.088123 2.819478 25 C 2.368619 4.191459 3.374029 2.635294 2.965760 26 H 3.022484 3.994995 3.182156 2.925101 3.832479 27 H 3.201430 5.217576 4.468423 3.685128 3.572732 28 C 1.488580 3.434784 3.080683 2.382397 2.199157 29 H 2.166913 4.347320 4.135693 3.339708 2.433791 30 H 2.193039 2.972800 2.935179 2.780444 3.082472 6 7 8 9 10 6 H 0.000000 7 C 2.193301 0.000000 8 H 2.626728 1.110853 0.000000 9 H 2.442983 1.108075 1.769768 0.000000 10 C 3.484279 1.535879 2.179420 2.178563 0.000000 11 H 4.342063 2.181833 2.446570 2.575982 1.105233 12 H 3.785335 2.174793 3.082567 2.442287 1.106804 13 C 3.944258 2.516827 2.883237 3.474074 1.532516 14 H 5.000408 3.481273 3.854625 4.324600 2.177395 15 H 4.153417 2.765484 2.688966 3.812056 2.169333 16 C 3.501074 2.986241 3.547603 3.925253 2.533274 17 H 4.190995 3.876528 4.226881 4.890956 3.471794 18 H 4.084395 3.621090 4.378414 4.381138 2.950039 19 C 4.150714 5.115617 5.610685 5.887156 5.300880 20 H 4.686497 5.873932 6.234177 6.654985 6.202406 21 H 4.641272 5.163187 5.600133 6.054689 5.081211 22 C 4.851263 5.857028 6.564901 6.449708 5.927871 23 H 5.654420 6.342736 7.076427 6.983285 6.150280 24 H 5.495290 6.755450 7.416739 7.311827 6.953455 25 C 4.359890 5.385311 6.262363 5.736981 5.521803 26 H 4.384423 4.956088 5.915351 5.300992 4.836315 27 H 5.301973 6.379476 7.292345 6.634132 6.494324 28 C 3.249004 4.715957 5.544321 4.893172 5.265299 29 H 3.960099 5.603947 6.410098 5.642988 6.254108 30 H 2.839070 4.028293 4.956089 4.038349 4.571826 11 12 13 14 15 11 H 0.000000 12 H 1.770982 0.000000 13 C 2.179220 2.172875 0.000000 14 H 2.496285 2.520699 1.104954 0.000000 15 H 2.515483 3.086854 1.107659 1.769960 0.000000 16 C 3.494515 2.787411 1.536246 2.176242 2.174600 17 H 4.316987 3.840646 2.170116 2.594529 2.398829 18 H 3.907594 2.780612 2.180749 2.412757 3.072479 19 C 6.350463 5.400190 4.500374 5.093665 4.813237 20 H 7.226484 6.397642 5.365806 5.995773 5.512331 21 H 6.059590 5.246431 4.017741 4.450076 4.282107 22 C 7.013367 5.729552 5.310168 5.762599 5.875307 23 H 7.189816 5.885880 5.388573 5.633030 6.014790 24 H 8.046668 6.776536 6.348248 6.834433 6.843656 25 C 6.609190 5.105968 5.301278 5.797499 6.042324 26 H 5.884068 4.288153 4.661123 5.029265 5.533312 27 H 7.562451 5.974359 6.328606 6.754950 7.111396 28 C 6.336617 4.952485 5.360121 6.088634 5.995565 29 H 7.299774 5.899546 6.439947 7.174379 7.062731 30 H 5.591547 4.156321 4.941849 5.670103 5.656231 16 17 18 19 20 16 C 0.000000 17 H 1.109125 0.000000 18 H 1.110182 1.772605 0.000000 19 C 3.001325 2.699682 3.118118 0.000000 20 H 3.935064 3.473321 4.177643 1.103085 0.000000 21 H 2.582440 1.956289 2.720396 1.101078 1.764962 22 C 3.787302 3.737409 3.432980 1.578993 2.213040 23 H 3.913698 3.759059 3.351496 2.195906 2.857928 24 H 4.817614 4.682271 4.530733 2.181384 2.289513 25 C 3.932765 4.306553 3.424406 2.683402 3.458046 26 H 3.427009 3.958607 2.699679 3.082946 4.053965 27 H 4.984286 5.337137 4.372206 3.579268 4.205101 28 C 4.160660 4.704156 3.975328 3.161579 3.780370 29 H 5.260936 5.781471 5.054454 4.001183 4.434288 30 H 3.984168 4.750673 3.783520 3.820865 4.579955 21 22 23 24 25 21 H 0.000000 22 C 2.228246 0.000000 23 H 2.336360 1.102846 0.000000 24 H 2.953610 1.104770 1.772783 0.000000 25 C 3.372913 1.563375 2.174529 2.177496 0.000000 26 H 3.470744 2.176268 2.373563 3.051426 1.104251 27 H 4.272462 2.176237 2.573381 2.374700 1.102202 28 C 4.039791 2.682894 3.578468 3.087803 1.580909 29 H 4.965350 3.343834 4.254416 3.431208 2.230932 30 H 4.531986 3.475506 4.219554 4.067572 2.213575 26 27 28 29 30 26 H 0.000000 27 H 1.776080 0.000000 28 C 2.178585 2.197594 0.000000 29 H 2.976035 2.347169 1.101115 0.000000 30 H 2.289397 2.835822 1.102523 1.772564 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717602 1.091422 -0.806792 2 6 0 1.256497 1.108782 -0.600622 3 6 0 0.512407 -0.008496 -0.460594 4 6 0 -0.884663 -0.001914 -0.888968 5 1 0 -2.548570 1.224629 -1.491286 6 1 0 0.835515 2.016233 -1.032050 7 6 0 2.699801 1.202130 -0.212147 8 1 0 3.320732 1.171688 -1.132752 9 1 0 2.903849 2.185029 0.257007 10 6 0 3.121321 0.071368 0.737917 11 1 0 4.220958 0.051346 0.847180 12 1 0 2.710722 0.260494 1.748191 13 6 0 2.612670 -1.276571 0.215480 14 1 0 2.945536 -2.094269 0.879930 15 1 0 3.061587 -1.480918 -0.776298 16 6 0 1.080805 -1.287649 0.100077 17 1 0 0.769301 -2.144276 -0.531836 18 1 0 0.627237 -1.462410 1.098195 19 6 0 -1.743327 -1.234026 -0.914497 20 1 0 -2.346376 -1.329968 -1.833150 21 1 0 -1.165009 -2.166563 -0.823412 22 6 0 -2.690230 -1.024248 0.331531 23 1 0 -2.685255 -1.946059 0.936931 24 1 0 -3.718677 -0.898720 -0.051946 25 6 0 -2.372924 0.178668 1.278344 26 1 0 -1.555090 -0.124309 1.955634 27 1 0 -3.260643 0.368466 1.903468 28 6 0 -1.934165 1.536164 0.597193 29 1 0 -2.721710 2.300723 0.684808 30 1 0 -1.037652 1.935114 1.099847 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7811602 0.6187326 0.5521088 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7623648548 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004486 0.002451 -0.001500 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.670823938506E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0015 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 -0.000000824 0.000718114 0.000267706 2 6 0.000034730 0.000391643 -0.000084291 3 6 0.000273823 0.000166160 -0.000851353 4 6 -0.000464953 -0.000822203 0.000394040 5 1 0.000004398 0.000139417 -0.000006404 6 1 0.000091251 -0.000181911 0.000309090 7 6 0.000207974 -0.000054355 0.000172639 8 1 0.000050843 -0.000059819 -0.000156632 9 1 0.000046431 0.000017787 0.000103342 10 6 -0.000425613 -0.000352608 0.000171575 11 1 0.000300839 -0.000130982 -0.000088347 12 1 -0.000049140 -0.000086852 0.000033428 13 6 0.000207971 0.000435881 -0.000290267 14 1 0.000061739 0.000151576 0.000014826 15 1 0.000188918 0.000064137 0.000022518 16 6 -0.000174459 -0.000339329 0.000488377 17 1 0.000237846 0.000378746 0.000109949 18 1 -0.000158766 -0.000174186 -0.000042480 19 6 0.000314839 -0.000594422 0.000118534 20 1 0.000037797 0.000010357 -0.000038824 21 1 -0.000194854 0.000113337 0.000182536 22 6 -0.000169928 -0.000207675 -0.000258342 23 1 -0.000169553 -0.000146058 -0.000073630 24 1 -0.000054480 -0.000059662 0.000031592 25 6 0.000344096 0.000350502 -0.000442977 26 1 -0.000233001 0.000134513 0.000194611 27 1 -0.000042641 0.000136106 -0.000068060 28 6 -0.000000280 -0.000229564 -0.000170824 29 1 -0.000198497 0.000099787 0.000022862 30 1 -0.000066507 0.000131561 -0.000065195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851353 RMS 0.000255733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886687 RMS 0.000170563 Search for a local minimum. Step number 2 out of a maximum of 180 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= -1.61D-04 DEPred=-1.56D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 5.0454D-01 3.7971D-01 Trust test= 1.03D+00 RLast= 1.27D-01 DXMaxT set to 3.80D-01 ITU= 1 0 Eigenvalues --- 0.00323 0.00426 0.00521 0.00569 0.01126 Eigenvalues --- 0.01281 0.01431 0.01590 0.01692 0.01795 Eigenvalues --- 0.02486 0.02650 0.02867 0.03017 0.03633 Eigenvalues --- 0.04083 0.04186 0.04716 0.04857 0.04971 Eigenvalues --- 0.05124 0.05236 0.05319 0.05731 0.05911 Eigenvalues --- 0.06066 0.06772 0.07262 0.07428 0.07535 Eigenvalues --- 0.07915 0.07948 0.07968 0.08154 0.09012 Eigenvalues --- 0.09034 0.09438 0.09528 0.09606 0.10940 Eigenvalues --- 0.11823 0.12179 0.12530 0.13647 0.15997 Eigenvalues --- 0.16602 0.18684 0.19132 0.19520 0.22116 Eigenvalues --- 0.22407 0.23211 0.24537 0.24919 0.25310 Eigenvalues --- 0.26322 0.28041 0.28304 0.28913 0.30969 Eigenvalues --- 0.31226 0.31894 0.32298 0.32540 0.32649 Eigenvalues --- 0.32692 0.32794 0.32825 0.32848 0.32994 Eigenvalues --- 0.33106 0.33143 0.33243 0.33299 0.33376 Eigenvalues --- 0.33426 0.33457 0.33672 0.33900 0.34914 Eigenvalues --- 0.35357 0.38120 0.46996 0.53002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.43235322D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06019 -0.06019 Iteration 1 RMS(Cart)= 0.01602797 RMS(Int)= 0.00012910 Iteration 2 RMS(Cart)= 0.00019151 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60201 -0.00081 0.00010 -0.00161 -0.00151 2.60050 R2 2.04997 0.00000 -0.00006 -0.00021 -0.00027 2.04970 R3 2.81301 -0.00029 -0.00007 -0.00140 -0.00147 2.81154 R4 2.55049 -0.00043 -0.00004 -0.00106 -0.00109 2.54940 R5 2.05869 0.00000 0.00003 0.00012 0.00016 2.05885 R6 2.83002 -0.00030 0.00011 -0.00011 0.00001 2.83003 R7 2.76143 -0.00089 0.00010 -0.00220 -0.00210 2.75933 R8 2.84945 0.00015 0.00005 -0.00005 -0.00001 2.84945 R9 2.83840 -0.00036 0.00007 -0.00110 -0.00103 2.83737 R10 2.09921 0.00009 0.00003 0.00038 0.00041 2.09962 R11 2.09396 0.00000 0.00005 0.00017 0.00022 2.09418 R12 2.90239 -0.00004 0.00000 0.00053 0.00054 2.90293 R13 2.08859 -0.00031 -0.00035 -0.00223 -0.00258 2.08600 R14 2.09156 0.00004 -0.00037 -0.00116 -0.00153 2.09003 R15 2.89604 0.00062 -0.00031 0.00152 0.00122 2.89725 R16 2.08806 0.00009 -0.00004 0.00014 0.00010 2.08816 R17 2.09317 -0.00007 -0.00003 -0.00032 -0.00035 2.09282 R18 2.90308 -0.00025 0.00014 -0.00104 -0.00091 2.90217 R19 2.09594 0.00035 0.00015 0.00166 0.00181 2.09776 R20 2.09794 -0.00010 0.00016 0.00024 0.00040 2.09834 R21 2.08453 0.00005 0.00003 0.00029 0.00033 2.08485 R22 2.08074 0.00024 0.00015 0.00126 0.00141 2.08215 R23 2.98387 -0.00068 0.00017 -0.00192 -0.00175 2.98211 R24 2.08408 -0.00016 0.00015 0.00003 0.00019 2.08426 R25 2.08771 -0.00006 -0.00001 -0.00023 -0.00024 2.08747 R26 2.95435 -0.00065 0.00024 -0.00143 -0.00120 2.95315 R27 2.08673 0.00032 0.00030 0.00205 0.00235 2.08908 R28 2.08286 -0.00011 0.00001 -0.00032 -0.00031 2.08255 R29 2.98749 -0.00004 -0.00007 -0.00022 -0.00028 2.98720 R30 2.08081 -0.00021 -0.00022 -0.00143 -0.00165 2.07916 R31 2.08347 -0.00003 -0.00023 -0.00089 -0.00112 2.08235 A1 2.12143 -0.00003 -0.00001 0.00040 0.00039 2.12182 A2 1.96225 -0.00011 0.00009 -0.00176 -0.00168 1.96057 A3 2.03421 0.00019 -0.00020 0.00133 0.00113 2.03534 A4 2.11483 0.00000 -0.00001 -0.00035 -0.00032 2.11451 A5 2.16039 0.00003 0.00000 0.00092 0.00084 2.16123 A6 2.00780 -0.00002 0.00000 -0.00050 -0.00047 2.00733 A7 2.08627 -0.00028 0.00017 -0.00007 0.00014 2.08641 A8 2.13295 0.00022 -0.00006 -0.00016 -0.00033 2.13262 A9 2.06373 0.00007 -0.00013 0.00039 0.00030 2.06404 A10 2.17053 0.00018 0.00052 0.00293 0.00345 2.17398 A11 1.88236 -0.00007 0.00003 -0.00097 -0.00095 1.88141 A12 2.15058 -0.00008 -0.00008 -0.00034 -0.00043 2.15014 A13 1.89866 -0.00015 -0.00007 -0.00231 -0.00237 1.89629 A14 1.92047 0.00007 0.00002 -0.00015 -0.00012 1.92036 A15 1.95959 0.00000 0.00015 0.00314 0.00324 1.96283 A16 1.84654 0.00002 -0.00004 -0.00016 -0.00021 1.84633 A17 1.91671 0.00016 -0.00015 -0.00010 -0.00023 1.91648 A18 1.91837 -0.00009 0.00007 -0.00064 -0.00055 1.91782 A19 1.92575 -0.00009 0.00012 -0.00098 -0.00085 1.92490 A20 1.91454 -0.00006 -0.00006 -0.00117 -0.00122 1.91332 A21 1.92367 0.00006 0.00021 0.00274 0.00289 1.92656 A22 1.85663 -0.00001 -0.00005 -0.00086 -0.00092 1.85571 A23 1.92623 0.00012 0.00011 0.00146 0.00158 1.92781 A24 1.91594 -0.00002 -0.00033 -0.00136 -0.00167 1.91428 A25 1.92401 0.00007 -0.00014 0.00020 0.00009 1.92410 A26 1.91027 0.00022 0.00006 0.00285 0.00293 1.91319 A27 1.94219 -0.00017 -0.00007 -0.00198 -0.00213 1.94005 A28 1.85439 -0.00003 0.00002 0.00028 0.00029 1.85468 A29 1.91795 0.00003 0.00000 -0.00071 -0.00067 1.91728 A30 1.91297 -0.00012 0.00012 -0.00050 -0.00036 1.91261 A31 1.97980 -0.00010 -0.00004 -0.00241 -0.00256 1.97724 A32 1.91503 0.00010 -0.00011 0.00162 0.00155 1.91659 A33 1.89002 0.00000 0.00002 -0.00029 -0.00024 1.88978 A34 1.90543 -0.00002 -0.00013 0.00087 0.00078 1.90621 A35 1.91876 0.00006 0.00025 0.00038 0.00066 1.91942 A36 1.85033 -0.00003 0.00001 -0.00002 -0.00002 1.85031 A37 1.98017 -0.00001 -0.00012 0.00028 0.00017 1.98033 A38 1.97477 -0.00003 -0.00003 -0.00105 -0.00108 1.97369 A39 1.79305 0.00003 0.00015 -0.00006 0.00009 1.79314 A40 1.85706 0.00006 -0.00002 0.00092 0.00089 1.85795 A41 1.91867 0.00006 -0.00010 0.00011 0.00001 1.91868 A42 1.94144 -0.00011 0.00012 -0.00024 -0.00012 1.94132 A43 1.89593 -0.00003 0.00015 -0.00075 -0.00060 1.89532 A44 1.87490 0.00007 -0.00010 0.00099 0.00089 1.87579 A45 2.04702 -0.00006 -0.00006 -0.00053 -0.00059 2.04643 A46 1.86473 0.00005 0.00005 0.00144 0.00149 1.86622 A47 1.88574 -0.00006 0.00017 -0.00087 -0.00071 1.88503 A48 1.88781 0.00003 -0.00019 -0.00005 -0.00025 1.88756 A49 1.88669 -0.00006 0.00015 -0.00024 -0.00008 1.88660 A50 1.88863 -0.00007 0.00006 -0.00045 -0.00040 1.88824 A51 2.04439 0.00000 0.00009 0.00005 0.00013 2.04453 A52 1.87118 0.00001 -0.00001 0.00028 0.00027 1.87144 A53 1.86954 0.00004 -0.00023 -0.00034 -0.00057 1.86897 A54 1.89656 0.00007 -0.00006 0.00073 0.00067 1.89722 A55 1.76217 -0.00017 0.00013 -0.00174 -0.00162 1.76055 A56 1.96769 0.00010 0.00009 0.00147 0.00156 1.96925 A57 2.00404 -0.00005 -0.00005 -0.00121 -0.00126 2.00278 A58 1.94276 0.00002 0.00002 0.00099 0.00101 1.94377 A59 1.91767 0.00010 -0.00018 -0.00035 -0.00053 1.91714 A60 1.86926 0.00000 -0.00001 0.00075 0.00074 1.87001 D1 2.65724 0.00002 -0.00098 -0.00040 -0.00139 2.65585 D2 -0.89357 0.00006 0.00007 0.00331 0.00338 -0.89019 D3 -1.09221 0.00018 -0.00125 -0.00006 -0.00132 -1.09352 D4 1.64017 0.00023 -0.00021 0.00366 0.00345 1.64362 D5 -0.90464 -0.00012 -0.00005 -0.00539 -0.00544 -0.91008 D6 -2.97906 -0.00010 -0.00019 -0.00620 -0.00639 -2.98545 D7 1.15674 -0.00013 -0.00020 -0.00747 -0.00767 1.14907 D8 1.66167 -0.00005 -0.00024 -0.00534 -0.00559 1.65608 D9 -0.41276 -0.00002 -0.00038 -0.00615 -0.00653 -0.41929 D10 -2.56014 -0.00006 -0.00040 -0.00742 -0.00782 -2.56796 D11 -0.00479 0.00012 0.00138 0.01080 0.01219 0.00740 D12 3.11324 0.00031 -0.00031 0.01883 0.01853 3.13177 D13 -3.12607 -0.00005 0.00237 0.00647 0.00884 -3.11723 D14 -0.00804 0.00014 0.00068 0.01449 0.01518 0.00714 D15 1.81782 0.00012 0.00019 0.00962 0.00981 1.82763 D16 -2.44992 0.00010 0.00012 0.00804 0.00816 -2.44176 D17 -0.30728 0.00003 0.00033 0.00929 0.00963 -0.29765 D18 -1.30459 -0.00004 0.00113 0.00552 0.00665 -1.29794 D19 0.71086 -0.00007 0.00105 0.00394 0.00500 0.71586 D20 2.85349 -0.00013 0.00127 0.00520 0.00647 2.85997 D21 -0.59235 0.00007 -0.00104 -0.00136 -0.00240 -0.59475 D22 3.01905 0.00001 -0.00230 -0.00566 -0.00797 3.01108 D23 2.57187 -0.00011 0.00058 -0.00907 -0.00848 2.56339 D24 -0.09991 -0.00018 -0.00068 -0.01337 -0.01405 -0.11396 D25 -0.20605 -0.00029 -0.00117 -0.02934 -0.03051 -0.23656 D26 -2.34213 -0.00027 -0.00090 -0.02998 -0.03088 -2.37301 D27 1.92887 -0.00029 -0.00087 -0.03067 -0.03155 1.89732 D28 2.91227 -0.00011 -0.00284 -0.02142 -0.02425 2.88802 D29 0.77619 -0.00009 -0.00257 -0.02206 -0.02462 0.75157 D30 -1.23599 -0.00011 -0.00253 -0.02275 -0.02529 -1.26128 D31 1.17834 -0.00009 -0.00004 0.00200 0.00196 1.18031 D32 -2.98693 -0.00004 -0.00019 0.00263 0.00245 -2.98448 D33 -0.89200 -0.00017 0.00004 0.00177 0.00181 -0.89019 D34 -2.36672 0.00003 0.00117 0.00660 0.00777 -2.35895 D35 -0.24881 0.00008 0.00102 0.00724 0.00826 -0.24055 D36 1.84612 -0.00005 0.00125 0.00637 0.00762 1.85374 D37 2.94903 -0.00001 -0.00029 -0.01339 -0.01369 2.93535 D38 -1.29428 -0.00010 -0.00032 -0.01571 -0.01603 -1.31031 D39 0.81727 -0.00013 -0.00064 -0.01640 -0.01705 0.80023 D40 0.83426 0.00007 -0.00020 -0.01248 -0.01268 0.82158 D41 2.87413 -0.00002 -0.00023 -0.01481 -0.01503 2.85911 D42 -1.29750 -0.00005 -0.00054 -0.01550 -0.01604 -1.31354 D43 -1.19033 0.00001 -0.00011 -0.01186 -0.01198 -1.20231 D44 0.84954 -0.00008 -0.00014 -0.01419 -0.01433 0.83522 D45 2.96109 -0.00011 -0.00046 -0.01487 -0.01534 2.94576 D46 3.10739 0.00010 0.00032 0.00407 0.00440 3.11179 D47 1.07378 -0.00003 0.00033 0.00194 0.00228 1.07606 D48 -1.04318 0.00007 0.00018 0.00195 0.00216 -1.04102 D49 0.97591 0.00009 -0.00004 0.00250 0.00247 0.97838 D50 -1.05770 -0.00004 -0.00002 0.00037 0.00034 -1.05736 D51 3.10853 0.00007 -0.00017 0.00038 0.00023 3.10875 D52 -1.06509 0.00004 0.00017 0.00349 0.00366 -1.06143 D53 -3.09869 -0.00009 0.00018 0.00137 0.00153 -3.09716 D54 1.06753 0.00002 0.00003 0.00138 0.00142 1.06895 D55 0.72735 0.00006 0.00072 0.01992 0.02062 0.74797 D56 2.86874 0.00011 0.00046 0.02099 0.02143 2.89017 D57 -1.39155 0.00008 0.00054 0.02168 0.02222 -1.36933 D58 2.86347 0.00006 0.00050 0.01834 0.01883 2.88230 D59 -1.27832 0.00010 0.00024 0.01941 0.01964 -1.25869 D60 0.74457 0.00008 0.00032 0.02010 0.02043 0.76500 D61 -1.38803 -0.00003 0.00060 0.01797 0.01858 -1.36945 D62 0.75336 0.00002 0.00034 0.01904 0.01939 0.77275 D63 2.77626 -0.00001 0.00042 0.01974 0.02017 2.79643 D64 -2.28199 0.00008 -0.00002 -0.00098 -0.00100 -2.28300 D65 1.99007 0.00000 -0.00010 -0.00281 -0.00291 1.98716 D66 -0.13875 -0.00006 0.00028 -0.00317 -0.00289 -0.14163 D67 1.88820 0.00005 0.00007 -0.00133 -0.00125 1.88695 D68 -0.12292 -0.00004 -0.00001 -0.00315 -0.00316 -0.12608 D69 -2.25174 -0.00009 0.00038 -0.00351 -0.00314 -2.25487 D70 -0.16415 0.00001 0.00009 -0.00238 -0.00229 -0.16644 D71 -2.17527 -0.00008 0.00001 -0.00421 -0.00420 -2.17947 D72 1.97910 -0.00013 0.00039 -0.00457 -0.00417 1.97492 D73 -1.40550 0.00005 -0.00034 0.00157 0.00123 -1.40427 D74 2.85660 0.00010 -0.00043 0.00160 0.00117 2.85777 D75 0.70681 0.00006 -0.00046 0.00097 0.00051 0.70732 D76 0.74295 -0.00007 -0.00005 -0.00054 -0.00059 0.74237 D77 -1.27813 -0.00002 -0.00014 -0.00051 -0.00065 -1.27878 D78 2.85527 -0.00006 -0.00017 -0.00114 -0.00131 2.85396 D79 2.75555 -0.00003 -0.00001 0.00068 0.00067 2.75622 D80 0.73447 0.00002 -0.00010 0.00071 0.00061 0.73508 D81 -1.41532 -0.00002 -0.00013 0.00007 -0.00005 -1.41538 D82 -0.18789 -0.00003 0.00025 0.00322 0.00346 -0.18443 D83 1.90445 -0.00001 0.00043 0.00439 0.00482 1.90927 D84 -2.31110 0.00006 0.00031 0.00572 0.00603 -2.30507 D85 1.93338 -0.00007 0.00032 0.00267 0.00299 1.93637 D86 -2.25747 -0.00005 0.00051 0.00384 0.00435 -2.25311 D87 -0.18983 0.00003 0.00039 0.00517 0.00556 -0.18426 D88 -2.33362 0.00000 0.00015 0.00319 0.00334 -2.33028 D89 -0.24128 0.00003 0.00034 0.00436 0.00470 -0.23658 D90 1.82636 0.00010 0.00022 0.00569 0.00591 1.83227 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.084901 0.001800 NO RMS Displacement 0.016020 0.001200 NO Predicted change in Energy=-4.240944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690437 -0.962336 -0.961174 2 6 0 -1.286186 -0.945827 -0.754562 3 6 0 -0.514570 0.106761 -0.412956 4 6 0 0.881604 0.144262 -0.838872 5 1 0 2.518114 -0.986138 -1.661784 6 1 0 -0.884206 -1.773570 -1.337879 7 6 0 -2.734928 -1.068859 -0.395703 8 1 0 -3.344047 -0.866258 -1.302570 9 1 0 -2.966377 -2.112629 -0.104047 10 6 0 -3.144014 -0.108527 0.731334 11 1 0 -4.243431 -0.073060 0.823772 12 1 0 -2.762796 -0.486682 1.698236 13 6 0 -2.582953 1.293768 0.467969 14 1 0 -2.904007 1.989726 1.263959 15 1 0 -3.001244 1.690029 -0.477816 16 6 0 -1.049728 1.270354 0.382848 17 1 0 -0.693721 2.224214 -0.059530 18 1 0 -0.613849 1.224316 1.403077 19 6 0 1.767512 1.341337 -0.647574 20 1 0 2.368523 1.589970 -1.538723 21 1 0 1.209539 2.253839 -0.382951 22 6 0 2.714493 0.888680 0.530824 23 1 0 2.733487 1.685909 1.292765 24 1 0 3.737801 0.809739 0.122364 25 6 0 2.371462 -0.456773 1.247933 26 1 0 1.562841 -0.261363 1.975988 27 1 0 3.256651 -0.776389 1.821319 28 6 0 1.896227 -1.658475 0.337515 29 1 0 2.661623 -2.446951 0.282628 30 1 0 0.989140 -2.115511 0.764792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.983831 0.000000 3 C 2.511088 1.349084 0.000000 4 C 1.376127 2.427903 1.460175 0.000000 5 H 1.084652 3.911186 3.457046 2.152476 0.000000 6 H 2.725582 1.089498 2.127852 2.654274 3.507242 7 C 4.462618 1.497588 2.512443 3.840230 5.404096 8 H 5.046961 2.131064 3.121557 4.369472 5.874380 9 H 4.872756 2.146541 3.321516 4.521114 5.811640 10 C 5.192831 2.522000 2.875713 4.328400 6.209421 11 H 6.260003 3.463836 3.932714 5.392364 7.261555 12 H 5.208646 2.899553 3.140673 4.485160 6.279108 13 C 5.039277 2.862162 2.542287 3.877157 5.979523 14 H 5.897017 3.912703 3.473761 4.707281 6.842159 15 H 5.411150 3.156857 2.948642 4.194790 6.247156 16 C 3.781508 2.502213 1.507862 2.547690 4.690604 17 H 4.080597 3.298976 2.154209 2.723091 4.815544 18 H 3.959907 3.133204 2.134658 2.903315 4.908021 19 C 2.326197 3.816758 2.605211 1.501472 2.647483 20 H 2.703262 4.516865 3.432125 2.188788 2.583380 21 H 3.302935 4.074874 2.753797 2.183053 3.720918 22 C 2.588630 4.585091 3.453833 2.406181 2.891546 23 H 3.630618 5.222581 3.994129 3.217145 3.989433 24 H 2.916504 5.393649 4.343202 3.086211 2.809981 25 C 2.366335 4.198518 3.377174 2.633568 2.961113 26 H 3.022344 4.005165 3.187194 2.924390 3.830305 27 H 3.198416 5.225059 4.471470 3.683078 3.566712 28 C 1.487801 3.439223 3.080780 2.379750 2.199086 29 H 2.166640 4.349062 4.134427 3.337756 2.436249 30 H 2.191025 2.975519 2.930312 2.773063 3.082453 6 7 8 9 10 6 H 0.000000 7 C 2.193054 0.000000 8 H 2.622075 1.111072 0.000000 9 H 2.443918 1.108191 1.769896 0.000000 10 C 3.487226 1.536165 2.179664 2.178495 0.000000 11 H 4.341527 2.180439 2.441185 2.579061 1.103866 12 H 3.795151 2.173543 3.080059 2.435851 1.105995 13 C 3.944032 2.520125 2.894785 3.475306 1.533161 14 H 5.001155 3.483965 3.864887 4.324887 2.178063 15 H 4.149467 2.772928 2.707829 3.821142 2.171919 16 C 3.500538 2.986296 3.559444 3.918569 2.531559 17 H 4.201516 3.888942 4.256806 4.896443 3.474346 18 H 4.071026 3.604614 4.375501 4.352127 2.937592 19 C 4.148587 5.113165 5.606294 5.885151 5.303450 20 H 4.683373 5.866948 6.222723 6.650465 6.198880 21 H 4.638499 5.157452 5.596057 6.048314 5.076990 22 C 4.850799 5.864009 6.568641 6.456252 5.946152 23 H 5.654731 6.351632 7.084189 6.990594 6.170917 24 H 5.492608 6.759715 7.415657 7.316931 6.969464 25 C 4.361164 5.399205 6.272144 5.749976 5.550552 26 H 4.388225 4.974715 5.932317 5.316723 4.871037 27 H 5.302980 6.395291 7.303148 6.649710 6.527069 28 C 3.248231 4.725765 5.547789 4.903687 5.287860 29 H 3.956310 5.610886 6.409331 5.651166 6.274950 30 H 2.836825 4.038678 4.960961 4.049815 4.594787 11 12 13 14 15 11 H 0.000000 12 H 1.768629 0.000000 13 C 2.179908 2.171612 0.000000 14 H 2.498581 2.518161 1.105005 0.000000 15 H 2.519056 3.087090 1.107474 1.770043 0.000000 16 C 3.492695 2.784246 1.535764 2.175363 2.173771 17 H 4.319506 3.836635 2.170986 2.586885 2.405198 18 H 3.897774 2.762717 2.180968 2.418684 3.074784 19 C 6.347977 5.419241 4.491463 5.088955 4.784499 20 H 7.215607 6.412552 5.350856 5.984514 5.474480 21 H 6.050250 5.255591 4.003598 4.438844 4.249420 22 C 7.030182 5.766729 5.313283 5.772117 5.859109 23 H 7.210500 5.923992 5.394311 5.645748 6.001842 24 H 8.060482 6.813357 6.348673 6.841727 6.822745 25 C 6.639575 5.154054 5.312152 5.815169 6.037627 26 H 5.922487 4.340398 4.677623 5.052437 5.537143 27 H 7.598750 6.027672 6.341773 6.776117 7.108480 28 C 6.359669 4.993111 5.366173 6.099994 5.988528 29 H 7.321747 5.938934 6.444603 7.184940 7.054144 30 H 5.617374 4.195406 4.946831 5.679678 5.652378 16 17 18 19 20 16 C 0.000000 17 H 1.110085 0.000000 18 H 1.110396 1.773526 0.000000 19 C 3.000608 2.680100 3.144797 0.000000 20 H 3.934339 3.459424 4.205048 1.103258 0.000000 21 H 2.580306 1.930772 2.752192 1.101825 1.766288 22 C 3.786414 3.707842 3.457071 1.578066 2.212357 23 H 3.913227 3.723470 3.380813 2.194710 2.856523 24 H 4.816684 4.655342 4.555102 2.181156 2.289736 25 C 3.928853 4.276973 3.429609 2.681587 3.457545 26 H 3.421954 3.926003 2.696934 3.081172 4.053363 27 H 4.980287 5.305342 4.377045 3.577392 4.204557 28 C 4.154365 4.684096 3.968173 3.160039 3.780969 29 H 5.253811 5.761527 5.046021 4.001980 4.438463 30 H 3.970762 4.727023 3.759179 3.814504 4.575966 21 22 23 24 25 21 H 0.000000 22 C 2.227897 0.000000 23 H 2.335162 1.102945 0.000000 24 H 2.955144 1.104641 1.773741 0.000000 25 C 3.370054 1.562741 2.173513 2.176658 0.000000 26 H 3.466361 2.176557 2.372567 3.051825 1.105494 27 H 4.269866 2.175263 2.572155 2.373553 1.102037 28 C 4.036931 2.682336 3.577486 3.087031 1.580758 29 H 4.964773 3.345270 4.255123 3.433638 2.230878 30 H 4.522953 3.472282 4.215719 4.065087 2.212611 26 27 28 29 30 26 H 0.000000 27 H 1.777124 0.000000 28 C 2.178913 2.197840 0.000000 29 H 2.975161 2.347851 1.100244 0.000000 30 H 2.287792 2.837446 1.101932 1.771873 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718426 1.092436 -0.803463 2 6 0 1.257718 1.112841 -0.590394 3 6 0 0.513249 -0.003639 -0.451597 4 6 0 -0.881651 0.002863 -0.883247 5 1 0 -2.546660 1.223970 -1.491356 6 1 0 0.834618 2.023429 -1.013266 7 6 0 2.702972 1.204038 -0.208695 8 1 0 3.316765 1.187079 -1.134681 9 1 0 2.907871 2.181800 0.270975 10 6 0 3.136721 0.063310 0.724260 11 1 0 4.236714 0.039021 0.813405 12 1 0 2.746306 0.247438 1.742542 13 6 0 2.611450 -1.280213 0.205013 14 1 0 2.950363 -2.102466 0.860813 15 1 0 3.039394 -1.485088 -0.795681 16 6 0 1.078099 -1.279991 0.118944 17 1 0 0.746346 -2.144802 -0.492881 18 1 0 0.641510 -1.433387 1.128320 19 6 0 -1.736745 -1.230805 -0.919267 20 1 0 -2.331513 -1.326229 -1.843563 21 1 0 -1.155645 -2.162132 -0.824556 22 6 0 -2.694570 -1.026567 0.318130 23 1 0 -2.693028 -1.950591 0.920348 24 1 0 -3.719684 -0.899509 -0.073314 25 6 0 -2.385669 0.172155 1.271967 26 1 0 -1.572108 -0.133529 1.955190 27 1 0 -3.278527 0.358525 1.890479 28 6 0 -1.941460 1.532376 0.600197 29 1 0 -2.726693 2.298046 0.687923 30 1 0 -1.046165 1.925598 1.108211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7883910 0.6174210 0.5506292 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.7482516156 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001551 0.000251 -0.000057 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.670238312285E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0015 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 0.000019306 0.000047155 -0.000228202 2 6 -0.000368786 -0.000214467 0.000140759 3 6 0.000183874 0.000367162 -0.000002642 4 6 -0.000399589 -0.000164607 -0.000337214 5 1 0.000095464 0.000075910 -0.000070655 6 1 -0.000034406 -0.000033944 -0.000027310 7 6 0.000124209 0.000127671 -0.000043119 8 1 0.000007692 -0.000040316 -0.000070370 9 1 0.000054560 0.000069178 0.000109268 10 6 0.000245840 -0.000183869 -0.000236399 11 1 -0.000347669 0.000056137 -0.000101815 12 1 0.000125033 -0.000239240 0.000471839 13 6 0.000098839 0.000188805 -0.000147658 14 1 -0.000065860 0.000101755 -0.000003631 15 1 0.000041146 -0.000123248 0.000014061 16 6 -0.000043359 0.000137508 -0.000003514 17 1 0.000109391 0.000031151 0.000317965 18 1 -0.000157004 -0.000151364 -0.000206960 19 6 0.000442603 0.000150470 -0.000121456 20 1 -0.000042431 0.000081276 0.000007507 21 1 -0.000093269 -0.000019790 0.000079780 22 6 -0.000088303 0.000046859 0.000093659 23 1 -0.000007212 -0.000106533 -0.000080507 24 1 0.000029608 0.000036710 0.000023312 25 6 -0.000020550 0.000250989 0.000323892 26 1 0.000220933 0.000025670 -0.000142510 27 1 -0.000025718 0.000048092 0.000008873 28 6 0.000112733 -0.000250493 0.000082913 29 1 0.000105242 -0.000172277 0.000029461 30 1 -0.000322319 -0.000142351 0.000120676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471839 RMS 0.000167105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537395 RMS 0.000103030 Search for a local minimum. Step number 3 out of a maximum of 180 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= -5.86D-05 DEPred=-4.24D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 6.3859D-01 3.3952D-01 Trust test= 1.38D+00 RLast= 1.13D-01 DXMaxT set to 3.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00194 0.00324 0.00522 0.00571 0.01099 Eigenvalues --- 0.01279 0.01428 0.01636 0.01709 0.01795 Eigenvalues --- 0.02522 0.02656 0.02950 0.03090 0.03679 Eigenvalues --- 0.04116 0.04244 0.04720 0.04856 0.04975 Eigenvalues --- 0.05095 0.05235 0.05364 0.05728 0.05910 Eigenvalues --- 0.06068 0.06792 0.07259 0.07453 0.07524 Eigenvalues --- 0.07913 0.07966 0.07971 0.08184 0.09006 Eigenvalues --- 0.09035 0.09469 0.09498 0.09574 0.10940 Eigenvalues --- 0.11790 0.12198 0.12543 0.13624 0.16001 Eigenvalues --- 0.16614 0.18734 0.19127 0.19534 0.22113 Eigenvalues --- 0.22538 0.23209 0.24718 0.25076 0.25266 Eigenvalues --- 0.26274 0.28004 0.28308 0.28854 0.30996 Eigenvalues --- 0.31734 0.32189 0.32490 0.32581 0.32689 Eigenvalues --- 0.32793 0.32820 0.32848 0.32984 0.33093 Eigenvalues --- 0.33131 0.33177 0.33256 0.33375 0.33419 Eigenvalues --- 0.33453 0.33649 0.33711 0.34913 0.35308 Eigenvalues --- 0.37626 0.39306 0.48008 0.54382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.70756128D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58340 -0.51260 -0.07081 Iteration 1 RMS(Cart)= 0.02230281 RMS(Int)= 0.00026019 Iteration 2 RMS(Cart)= 0.00037716 RMS(Int)= 0.00004462 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60050 0.00019 -0.00076 0.00096 0.00020 2.60071 R2 2.04970 0.00012 -0.00023 0.00036 0.00012 2.04982 R3 2.81154 0.00047 -0.00094 0.00211 0.00117 2.81270 R4 2.54940 0.00027 -0.00068 0.00079 0.00011 2.54951 R5 2.05885 0.00003 0.00013 0.00019 0.00032 2.05917 R6 2.83003 -0.00028 0.00013 -0.00037 -0.00020 2.82983 R7 2.75933 0.00008 -0.00111 0.00077 -0.00034 2.75899 R8 2.84945 0.00011 0.00006 0.00010 0.00012 2.84957 R9 2.83737 0.00031 -0.00052 0.00188 0.00136 2.83874 R10 2.09962 0.00005 0.00027 0.00025 0.00053 2.10015 R11 2.09418 -0.00005 0.00018 -0.00011 0.00007 2.09425 R12 2.90293 -0.00017 0.00031 -0.00036 -0.00002 2.90291 R13 2.08600 0.00034 -0.00192 0.00086 -0.00106 2.08494 R14 2.09003 0.00054 -0.00133 0.00165 0.00032 2.09035 R15 2.89725 0.00022 0.00035 0.00021 0.00058 2.89783 R16 2.08816 0.00008 0.00001 0.00025 0.00026 2.08842 R17 2.09282 -0.00007 -0.00023 -0.00037 -0.00060 2.09222 R18 2.90217 0.00000 -0.00036 -0.00029 -0.00069 2.90148 R19 2.09776 -0.00006 0.00124 -0.00005 0.00119 2.09894 R20 2.09834 -0.00025 0.00043 -0.00074 -0.00032 2.09803 R21 2.08485 -0.00001 0.00023 0.00001 0.00024 2.08510 R22 2.08215 0.00005 0.00100 0.00049 0.00149 2.08364 R23 2.98211 0.00002 -0.00082 0.00071 -0.00011 2.98201 R24 2.08426 -0.00013 0.00029 -0.00022 0.00008 2.08434 R25 2.08747 0.00002 -0.00016 0.00006 -0.00010 2.08737 R26 2.95315 0.00000 -0.00042 0.00053 0.00011 2.95326 R27 2.08908 -0.00025 0.00172 -0.00055 0.00117 2.09025 R28 2.08255 -0.00003 -0.00017 -0.00009 -0.00026 2.08229 R29 2.98720 0.00038 -0.00025 0.00201 0.00176 2.98896 R30 2.07916 0.00020 -0.00122 0.00045 -0.00076 2.07840 R31 2.08235 0.00037 -0.00092 0.00118 0.00025 2.08260 A1 2.12182 -0.00003 0.00022 -0.00041 -0.00020 2.12163 A2 1.96057 -0.00003 -0.00088 0.00009 -0.00080 1.95977 A3 2.03534 0.00005 0.00042 0.00013 0.00056 2.03590 A4 2.11451 0.00001 -0.00020 -0.00007 -0.00019 2.11432 A5 2.16123 0.00006 0.00049 0.00097 0.00129 2.16252 A6 2.00733 -0.00008 -0.00028 -0.00095 -0.00115 2.00618 A7 2.08641 -0.00011 0.00028 0.00030 0.00070 2.08710 A8 2.13262 -0.00009 -0.00027 -0.00170 -0.00221 2.13041 A9 2.06404 0.00021 0.00003 0.00144 0.00158 2.06561 A10 2.17398 0.00004 0.00262 0.00038 0.00300 2.17698 A11 1.88141 -0.00005 -0.00053 -0.00018 -0.00072 1.88069 A12 2.15014 -0.00001 -0.00035 -0.00090 -0.00127 2.14888 A13 1.89629 -0.00008 -0.00147 -0.00100 -0.00243 1.89386 A14 1.92036 0.00002 -0.00005 -0.00034 -0.00035 1.92001 A15 1.96283 0.00007 0.00207 0.00218 0.00413 1.96695 A16 1.84633 0.00004 -0.00016 0.00025 0.00007 1.84640 A17 1.91648 0.00006 -0.00031 -0.00014 -0.00042 1.91605 A18 1.91782 -0.00011 -0.00024 -0.00107 -0.00127 1.91656 A19 1.92490 -0.00004 -0.00036 -0.00134 -0.00164 1.92326 A20 1.91332 0.00001 -0.00078 0.00098 0.00021 1.91352 A21 1.92656 -0.00002 0.00193 -0.00024 0.00157 1.92813 A22 1.85571 0.00002 -0.00060 0.00063 0.00001 1.85571 A23 1.92781 -0.00001 0.00105 -0.00109 -0.00001 1.92779 A24 1.91428 0.00005 -0.00136 0.00113 -0.00020 1.91408 A25 1.92410 -0.00004 -0.00011 0.00036 0.00031 1.92441 A26 1.91319 0.00001 0.00178 -0.00049 0.00135 1.91454 A27 1.94005 0.00001 -0.00133 -0.00165 -0.00318 1.93687 A28 1.85468 0.00001 0.00020 0.00043 0.00059 1.85527 A29 1.91728 0.00004 -0.00039 0.00136 0.00106 1.91834 A30 1.91261 -0.00003 -0.00007 0.00009 0.00005 1.91266 A31 1.97724 -0.00004 -0.00154 -0.00244 -0.00427 1.97297 A32 1.91659 0.00008 0.00078 0.00333 0.00421 1.92080 A33 1.88978 -0.00002 -0.00012 -0.00175 -0.00179 1.88799 A34 1.90621 0.00005 0.00031 0.00227 0.00268 1.90888 A35 1.91942 -0.00001 0.00068 -0.00057 0.00015 1.91957 A36 1.85031 -0.00005 0.00000 -0.00075 -0.00079 1.84951 A37 1.98033 0.00003 -0.00004 0.00103 0.00099 1.98133 A38 1.97369 -0.00006 -0.00067 -0.00208 -0.00275 1.97094 A39 1.79314 0.00002 0.00023 0.00113 0.00136 1.79450 A40 1.85795 0.00001 0.00049 -0.00013 0.00036 1.85832 A41 1.91868 0.00006 -0.00011 0.00101 0.00090 1.91958 A42 1.94132 -0.00005 0.00008 -0.00091 -0.00083 1.94049 A43 1.89532 -0.00001 -0.00018 -0.00010 -0.00028 1.89505 A44 1.87579 -0.00002 0.00040 0.00015 0.00054 1.87633 A45 2.04643 0.00007 -0.00042 0.00061 0.00020 2.04662 A46 1.86622 0.00000 0.00093 -0.00045 0.00048 1.86670 A47 1.88503 -0.00006 -0.00022 -0.00044 -0.00066 1.88438 A48 1.88756 0.00002 -0.00037 0.00014 -0.00024 1.88733 A49 1.88660 -0.00008 0.00013 -0.00071 -0.00058 1.88602 A50 1.88824 -0.00003 -0.00016 0.00008 -0.00008 1.88816 A51 2.04453 0.00006 0.00019 0.00042 0.00060 2.04513 A52 1.87144 0.00000 0.00014 -0.00048 -0.00034 1.87110 A53 1.86897 0.00003 -0.00060 0.00011 -0.00049 1.86847 A54 1.89722 0.00001 0.00031 0.00049 0.00081 1.89803 A55 1.76055 -0.00011 -0.00079 -0.00029 -0.00109 1.75945 A56 1.96925 0.00006 0.00102 0.00087 0.00189 1.97114 A57 2.00278 0.00000 -0.00080 -0.00040 -0.00120 2.00158 A58 1.94377 0.00002 0.00061 0.00002 0.00063 1.94440 A59 1.91714 0.00006 -0.00052 0.00001 -0.00051 1.91663 A60 1.87001 -0.00003 0.00042 -0.00021 0.00020 1.87021 D1 2.65585 0.00003 -0.00196 0.00138 -0.00059 2.65526 D2 -0.89019 -0.00002 0.00205 -0.00059 0.00147 -0.88872 D3 -1.09352 0.00004 -0.00224 0.00113 -0.00112 -1.09464 D4 1.64362 -0.00002 0.00177 -0.00084 0.00094 1.64455 D5 -0.91008 -0.00001 -0.00323 -0.00325 -0.00648 -0.91657 D6 -2.98545 0.00000 -0.00394 -0.00350 -0.00744 -2.99289 D7 1.14907 -0.00001 -0.00472 -0.00360 -0.00832 1.14075 D8 1.65608 -0.00004 -0.00355 -0.00369 -0.00724 1.64884 D9 -0.41929 -0.00002 -0.00426 -0.00394 -0.00820 -0.42749 D10 -2.56796 -0.00004 -0.00503 -0.00405 -0.00908 -2.57703 D11 0.00740 -0.00002 0.00873 0.00142 0.01017 0.01757 D12 3.13177 0.00003 0.01044 0.00422 0.01468 -3.13674 D13 -3.11723 -0.00001 0.00795 0.00519 0.01316 -3.10407 D14 0.00714 0.00004 0.00966 0.00798 0.01766 0.02480 D15 1.82763 0.00002 0.00595 0.00744 0.01338 1.84101 D16 -2.44176 0.00003 0.00490 0.00699 0.01190 -2.42985 D17 -0.29765 -0.00004 0.00601 0.00689 0.01292 -0.28473 D18 -1.29794 0.00003 0.00521 0.01099 0.01619 -1.28175 D19 0.71586 0.00004 0.00416 0.01054 0.01471 0.73057 D20 2.85997 -0.00003 0.00526 0.01044 0.01573 2.87569 D21 -0.59475 -0.00006 -0.00263 -0.00703 -0.00965 -0.60441 D22 3.01108 0.00001 -0.00736 -0.00500 -0.01236 2.99872 D23 2.56339 -0.00011 -0.00427 -0.00969 -0.01395 2.54943 D24 -0.11396 -0.00004 -0.00900 -0.00765 -0.01666 -0.13062 D25 -0.23656 -0.00006 -0.01918 -0.01993 -0.03908 -0.27565 D26 -2.37301 -0.00015 -0.01908 -0.02361 -0.04265 -2.41566 D27 1.89732 -0.00012 -0.01942 -0.02353 -0.04297 1.85435 D28 2.88802 -0.00001 -0.01749 -0.01717 -0.03464 2.85338 D29 0.75157 -0.00010 -0.01739 -0.02086 -0.03821 0.71336 D30 -1.26128 -0.00007 -0.01773 -0.02078 -0.03853 -1.29981 D31 1.18031 0.00005 0.00110 0.00478 0.00588 1.18619 D32 -2.98448 0.00004 0.00121 0.00380 0.00501 -2.97947 D33 -0.89019 -0.00004 0.00110 0.00236 0.00346 -0.88672 D34 -2.35895 0.00001 0.00591 0.00321 0.00911 -2.34984 D35 -0.24055 -0.00001 0.00602 0.00222 0.00824 -0.23231 D36 1.85374 -0.00008 0.00592 0.00078 0.00669 1.86043 D37 2.93535 -0.00005 -0.00833 -0.01164 -0.01998 2.91537 D38 -1.31031 -0.00005 -0.00974 -0.01108 -0.02081 -1.33112 D39 0.80023 0.00000 -0.01070 -0.00920 -0.01992 0.78031 D40 0.82158 -0.00004 -0.00763 -0.01173 -0.01935 0.80223 D41 2.85911 -0.00004 -0.00904 -0.01117 -0.02018 2.83892 D42 -1.31354 0.00001 -0.01000 -0.00929 -0.01929 -1.33283 D43 -1.20231 -0.00006 -0.00712 -0.01133 -0.01846 -1.22077 D44 0.83522 -0.00005 -0.00853 -0.01077 -0.01929 0.81593 D45 2.94576 -0.00001 -0.00949 -0.00889 -0.01840 2.92736 D46 3.11179 -0.00004 0.00294 -0.00361 -0.00062 3.11117 D47 1.07606 -0.00003 0.00172 -0.00406 -0.00232 1.07374 D48 -1.04102 -0.00002 0.00147 -0.00276 -0.00122 -1.04224 D49 0.97838 0.00003 0.00140 -0.00103 0.00039 0.97877 D50 -1.05736 0.00004 0.00017 -0.00147 -0.00131 -1.05866 D51 3.10875 0.00005 -0.00007 -0.00017 -0.00020 3.10855 D52 -1.06143 -0.00002 0.00233 -0.00182 0.00051 -1.06091 D53 -3.09716 -0.00001 0.00110 -0.00227 -0.00119 -3.09835 D54 1.06895 0.00001 0.00086 -0.00097 -0.00009 1.06886 D55 0.74797 0.00002 0.01287 0.01698 0.02982 0.77780 D56 2.89017 0.00013 0.01304 0.02126 0.03426 2.92443 D57 -1.36933 0.00009 0.01359 0.02133 0.03493 -1.33440 D58 2.88230 0.00000 0.01157 0.01726 0.02881 2.91111 D59 -1.25869 0.00011 0.01174 0.02154 0.03324 -1.22544 D60 0.76500 0.00007 0.01229 0.02161 0.03391 0.79891 D61 -1.36945 0.00001 0.01154 0.01861 0.03016 -1.33929 D62 0.77275 0.00012 0.01171 0.02289 0.03460 0.80735 D63 2.79643 0.00008 0.01227 0.02296 0.03527 2.83171 D64 -2.28300 0.00004 -0.00061 -0.00056 -0.00118 -2.28417 D65 1.98716 0.00006 -0.00182 -0.00006 -0.00188 1.98528 D66 -0.14163 0.00000 -0.00136 -0.00079 -0.00214 -0.14378 D67 1.88695 -0.00003 -0.00064 -0.00289 -0.00354 1.88341 D68 -0.12608 -0.00001 -0.00185 -0.00239 -0.00425 -0.13032 D69 -2.25487 -0.00007 -0.00139 -0.00312 -0.00451 -2.25938 D70 -0.16644 -0.00004 -0.00123 -0.00281 -0.00405 -0.17049 D71 -2.17947 -0.00002 -0.00244 -0.00231 -0.00475 -2.18422 D72 1.97492 -0.00008 -0.00197 -0.00304 -0.00501 1.96991 D73 -1.40427 -0.00002 0.00032 -0.00246 -0.00214 -1.40641 D74 2.85777 0.00004 0.00017 -0.00157 -0.00140 2.85638 D75 0.70732 0.00000 -0.00025 -0.00260 -0.00285 0.70447 D76 0.74237 -0.00003 -0.00040 -0.00252 -0.00292 0.73945 D77 -1.27878 0.00003 -0.00055 -0.00162 -0.00217 -1.28094 D78 2.85396 -0.00001 -0.00097 -0.00265 -0.00362 2.85034 D79 2.75622 -0.00006 0.00039 -0.00320 -0.00281 2.75341 D80 0.73508 0.00001 0.00024 -0.00230 -0.00206 0.73301 D81 -1.41538 -0.00003 -0.00018 -0.00333 -0.00351 -1.41889 D82 -0.18443 0.00001 0.00231 0.00384 0.00615 -0.17829 D83 1.90927 0.00003 0.00332 0.00470 0.00802 1.91729 D84 -2.30507 0.00004 0.00389 0.00445 0.00834 -2.29672 D85 1.93637 -0.00003 0.00212 0.00327 0.00539 1.94176 D86 -2.25311 -0.00001 0.00314 0.00413 0.00727 -2.24585 D87 -0.18426 0.00000 0.00370 0.00389 0.00759 -0.17667 D88 -2.33028 -0.00001 0.00213 0.00301 0.00514 -2.32514 D89 -0.23658 0.00001 0.00314 0.00387 0.00701 -0.22957 D90 1.83227 0.00002 0.00371 0.00363 0.00734 1.83961 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.124424 0.001800 NO RMS Displacement 0.022300 0.001200 NO Predicted change in Energy=-3.073869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691476 -0.964013 -0.959220 2 6 0 -1.291051 -0.950466 -0.746828 3 6 0 -0.516359 0.098576 -0.401077 4 6 0 0.877588 0.138609 -0.833396 5 1 0 2.515483 -0.983932 -1.664361 6 1 0 -0.890365 -1.778654 -1.330719 7 6 0 -2.742115 -1.068666 -0.396274 8 1 0 -3.342917 -0.876781 -1.311325 9 1 0 -2.975829 -2.109158 -0.094737 10 6 0 -3.164266 -0.096966 0.716089 11 1 0 -4.264518 -0.048910 0.782539 12 1 0 -2.809933 -0.474407 1.693632 13 6 0 -2.581464 1.298016 0.459411 14 1 0 -2.912789 2.001603 1.244603 15 1 0 -2.971122 1.694831 -0.497928 16 6 0 -1.047491 1.252487 0.411465 17 1 0 -0.662913 2.212506 0.006313 18 1 0 -0.638047 1.169165 1.440066 19 6 0 1.759715 1.340583 -0.649832 20 1 0 2.349763 1.594884 -1.546848 21 1 0 1.196898 2.248914 -0.377930 22 6 0 2.720961 0.894094 0.519257 23 1 0 2.743577 1.692513 1.279909 24 1 0 3.740445 0.818911 0.100790 25 6 0 2.391523 -0.451551 1.242479 26 1 0 1.590926 -0.257140 1.980540 27 1 0 3.284569 -0.766808 1.805738 28 6 0 1.907802 -1.657136 0.340078 29 1 0 2.670975 -2.447023 0.282680 30 1 0 1.002872 -2.110524 0.776070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.990110 0.000000 3 C 2.512996 1.349140 0.000000 4 C 1.376234 2.428285 1.459996 0.000000 5 H 1.084716 3.915697 3.458291 2.152511 0.000000 6 H 2.732682 1.089667 2.127935 2.654974 3.513218 7 C 4.470412 1.497480 2.513258 3.840682 5.409026 8 H 5.047444 2.129376 3.125589 4.367161 5.870006 9 H 4.882870 2.146222 3.319176 4.521825 5.821028 10 C 5.209285 2.525376 2.880574 4.335087 6.221961 11 H 6.272559 3.463131 3.933370 5.393298 7.268425 12 H 5.247858 2.913671 3.158575 4.512147 6.316311 13 C 5.038582 2.859344 2.538456 3.870480 5.974660 14 H 5.903471 3.912869 3.474573 4.706993 6.844095 15 H 5.387213 3.143594 2.929723 4.164965 6.216042 16 C 3.780686 2.500793 1.507925 2.548790 4.690992 17 H 4.070094 3.311520 2.157810 2.716487 4.807345 18 H 3.966572 3.114764 2.133255 2.920244 4.921183 19 C 2.326272 3.816476 2.604799 1.502194 2.646474 20 H 2.706771 4.513797 3.430216 2.190217 2.586806 21 H 3.302334 4.069644 2.749498 2.182383 3.720869 22 C 2.588106 4.593648 3.458337 2.407997 2.887453 23 H 3.630117 5.231751 3.999191 3.219098 3.985487 24 H 2.915598 5.400472 4.346392 3.087307 2.804733 25 C 2.366466 4.215164 3.385217 2.636200 2.957789 26 H 3.025222 4.028030 3.199887 2.929796 3.829926 27 H 3.197159 5.242673 4.479506 3.684884 3.560930 28 C 1.488419 3.451581 3.083568 2.379723 2.200058 29 H 2.168191 4.358580 4.136024 3.338766 2.440447 30 H 2.190865 2.987814 2.928115 2.768515 3.084299 6 7 8 9 10 6 H 0.000000 7 C 2.192315 0.000000 8 H 2.613190 1.111350 0.000000 9 H 2.446639 1.108229 1.770196 0.000000 10 C 3.491149 1.536153 2.179550 2.177583 0.000000 11 H 4.340827 2.178810 2.432897 2.583594 1.103304 12 H 3.812151 2.173810 3.078269 2.428620 1.106166 13 C 3.940848 2.521743 2.906038 3.474398 1.533465 14 H 5.001283 3.485422 3.873355 4.323907 2.178660 15 H 4.133786 2.774832 2.722689 3.825300 2.172942 16 C 3.499673 2.985288 3.573621 3.908374 2.528745 17 H 4.215299 3.905284 4.296776 4.902711 3.477672 18 H 4.053461 3.578706 4.367192 4.309089 2.917021 19 C 4.149238 5.112265 5.602779 5.885086 5.308284 20 H 4.682511 5.860507 6.210572 6.647593 6.195785 21 H 4.635276 5.150000 5.590270 6.040252 5.071467 22 C 4.858772 5.876718 6.577054 6.469152 5.971334 23 H 5.663031 6.366044 7.096561 7.003853 6.198607 24 H 5.499178 6.770052 7.419127 7.329404 6.992313 25 C 4.376453 5.424075 6.291784 5.774451 5.591923 26 H 4.408655 5.008299 5.963483 5.347149 4.923041 27 H 5.318954 6.423465 7.324735 6.678795 6.574458 28 C 3.261299 4.744496 5.559329 4.923743 5.319905 29 H 3.966474 5.626935 6.416651 5.669480 6.305605 30 H 2.851849 4.060146 4.976466 4.072882 4.628504 11 12 13 14 15 11 H 0.000000 12 H 1.768320 0.000000 13 C 2.179746 2.171862 0.000000 14 H 2.499056 2.518499 1.105142 0.000000 15 H 2.520536 3.087801 1.107155 1.770291 0.000000 16 C 3.490071 2.780705 1.535398 2.175921 2.173251 17 H 4.322972 3.830958 2.173115 2.576778 2.418693 18 H 3.881667 2.735455 2.180633 2.430146 3.078212 19 C 6.346162 5.446806 4.480856 5.085089 4.746514 20 H 7.202556 6.434682 5.331998 5.970935 5.424209 21 H 6.037694 5.269017 3.985143 4.425302 4.206400 22 C 7.053757 5.817451 5.318124 5.787213 5.837435 23 H 7.238323 5.975632 5.402306 5.664914 5.984856 24 H 8.080676 6.864202 6.350172 6.853655 6.794912 25 C 6.684052 5.221035 5.329614 5.844116 6.032739 26 H 5.980367 4.415550 4.705442 5.091854 5.546646 27 H 7.651865 6.102542 6.362896 6.810743 7.106351 28 C 6.393724 5.048562 5.375935 6.119039 5.978448 29 H 7.355398 5.993526 6.453269 7.203749 7.042554 30 H 5.656473 4.249268 4.956398 5.697500 5.647692 16 17 18 19 20 16 C 0.000000 17 H 1.110713 0.000000 18 H 1.110229 1.773365 0.000000 19 C 3.002419 2.657047 3.185329 0.000000 20 H 3.936186 3.445283 4.246162 1.103387 0.000000 21 H 2.579398 1.899438 2.799641 1.102615 1.767264 22 C 3.786990 3.667686 3.493778 1.578009 2.213071 23 H 3.914079 3.673773 3.425627 2.194479 2.855727 24 H 4.817555 4.619587 4.592115 2.181482 2.291471 25 C 3.926977 4.237320 3.441519 2.681747 3.459767 26 H 3.420850 3.882848 2.700885 3.082218 4.055650 27 H 4.978785 5.262780 4.389604 3.577164 4.206101 28 C 4.147863 4.657693 3.959709 3.160407 3.785691 29 H 5.246900 5.736061 5.036466 4.005738 4.448299 30 H 3.955600 4.696376 3.726910 3.810006 4.576036 21 22 23 24 25 21 H 0.000000 22 C 2.227835 0.000000 23 H 2.334573 1.102986 0.000000 24 H 2.956977 1.104588 1.774049 0.000000 25 C 3.368288 1.562798 2.173097 2.176492 0.000000 26 H 3.463806 2.176618 2.370788 3.051521 1.106113 27 H 4.268648 2.175151 2.572436 2.372589 1.101898 28 C 4.034619 2.683674 3.577981 3.089765 1.581692 29 H 4.965998 3.349855 4.258579 3.441392 2.231865 30 H 4.513763 3.470664 4.212718 4.065943 2.213161 26 27 28 29 30 26 H 0.000000 27 H 1.777286 0.000000 28 C 2.179796 2.199166 0.000000 29 H 2.974025 2.349325 1.099841 0.000000 30 H 2.287266 2.841114 1.102065 1.771789 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719065 1.096487 -0.799002 2 6 0 1.262776 1.117743 -0.577795 3 6 0 0.514945 0.003444 -0.438992 4 6 0 -0.877400 0.010509 -0.878211 5 1 0 -2.543101 1.227861 -1.492049 6 1 0 0.841305 2.030560 -0.997914 7 6 0 2.710255 1.204205 -0.203929 8 1 0 3.316022 1.202573 -1.135671 9 1 0 2.917307 2.175091 0.288698 10 6 0 3.156680 0.051796 0.708443 11 1 0 4.257779 0.019592 0.770276 12 1 0 2.792558 0.230045 1.737640 13 6 0 2.609667 -1.284297 0.191580 14 1 0 2.958566 -2.114291 0.832454 15 1 0 3.009589 -1.484481 -0.821229 16 6 0 1.075046 -1.268873 0.145247 17 1 0 0.715160 -2.145054 -0.434816 18 1 0 0.663305 -1.390381 1.169118 19 6 0 -1.728689 -1.226188 -0.927957 20 1 0 -2.311801 -1.322211 -1.859741 21 1 0 -1.143005 -2.155081 -0.828497 22 6 0 -2.701342 -1.031246 0.299258 23 1 0 -2.703847 -1.958581 0.896435 24 1 0 -3.722285 -0.904305 -0.102832 25 6 0 -2.406494 0.162493 1.263826 26 1 0 -1.601427 -0.146979 1.956342 27 1 0 -3.307447 0.344016 1.871701 28 6 0 -1.953360 1.527744 0.606172 29 1 0 -2.736383 2.295067 0.694157 30 1 0 -1.060399 1.913659 1.124089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7964642 0.6148172 0.5481834 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.5768377149 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002241 0.000538 0.000010 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669877352606E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0015 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 -0.000233071 0.000041472 0.000304487 2 6 -0.000153276 -0.000135241 0.000110651 3 6 0.000270497 0.000115340 0.000227534 4 6 0.000254428 -0.000033589 -0.000238389 5 1 0.000057551 0.000019005 -0.000000310 6 1 -0.000055947 0.000109657 -0.000155930 7 6 0.000083852 0.000048918 -0.000097969 8 1 -0.000008818 -0.000043892 0.000015965 9 1 0.000051204 0.000016088 0.000070879 10 6 0.000502860 -0.000106316 -0.000258459 11 1 -0.000652629 0.000125814 -0.000005937 12 1 0.000105823 -0.000189984 0.000380819 13 6 0.000096513 0.000131185 0.000087992 14 1 -0.000030207 0.000027463 -0.000069738 15 1 -0.000061704 -0.000098973 -0.000071225 16 6 0.000060380 0.000401156 -0.000307542 17 1 -0.000075355 -0.000320631 0.000311781 18 1 -0.000055727 -0.000034033 -0.000096567 19 6 0.000255601 0.000106388 -0.000132081 20 1 -0.000118813 -0.000024401 0.000150220 21 1 -0.000018630 -0.000147209 0.000011908 22 6 -0.000262495 -0.000071603 0.000028965 23 1 0.000043414 -0.000084137 -0.000111585 24 1 0.000025465 0.000072296 -0.000008226 25 6 -0.000510972 0.000099266 0.000291080 26 1 0.000433520 -0.000070097 -0.000360909 27 1 -0.000017365 -0.000037888 -0.000050205 28 6 0.000062828 0.000384311 -0.000098618 29 1 0.000209281 -0.000162567 -0.000026340 30 1 -0.000258207 -0.000137801 0.000097748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652629 RMS 0.000191640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655947 RMS 0.000103374 Search for a local minimum. Step number 4 out of a maximum of 180 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= -3.61D-05 DEPred=-3.07D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 6.3859D-01 4.8983D-01 Trust test= 1.17D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00142 0.00323 0.00523 0.00569 0.01163 Eigenvalues --- 0.01278 0.01427 0.01626 0.01759 0.01806 Eigenvalues --- 0.02492 0.02672 0.02964 0.03146 0.03687 Eigenvalues --- 0.04126 0.04218 0.04730 0.04858 0.04981 Eigenvalues --- 0.05082 0.05236 0.05376 0.05726 0.05914 Eigenvalues --- 0.06067 0.06810 0.07262 0.07447 0.07518 Eigenvalues --- 0.07911 0.07974 0.07981 0.08203 0.09013 Eigenvalues --- 0.09035 0.09488 0.09506 0.09583 0.10941 Eigenvalues --- 0.11824 0.12213 0.12550 0.13625 0.16002 Eigenvalues --- 0.16605 0.18695 0.19102 0.19613 0.22107 Eigenvalues --- 0.22713 0.23192 0.24835 0.25071 0.25307 Eigenvalues --- 0.26298 0.27994 0.28317 0.28820 0.31031 Eigenvalues --- 0.31918 0.32206 0.32528 0.32673 0.32783 Eigenvalues --- 0.32816 0.32843 0.32925 0.33082 0.33131 Eigenvalues --- 0.33156 0.33243 0.33312 0.33406 0.33446 Eigenvalues --- 0.33629 0.33655 0.34126 0.34918 0.35364 Eigenvalues --- 0.37610 0.39360 0.48567 0.54434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.86022185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32045 -0.35862 -0.04458 0.08275 Iteration 1 RMS(Cart)= 0.00810144 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00006154 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60071 -0.00021 -0.00001 -0.00063 -0.00065 2.60006 R2 2.04982 0.00004 0.00014 -0.00009 0.00005 2.04986 R3 2.81270 -0.00015 0.00053 -0.00124 -0.00071 2.81199 R4 2.54951 0.00011 0.00013 -0.00002 0.00011 2.54961 R5 2.05917 -0.00002 0.00005 -0.00001 0.00004 2.05921 R6 2.82983 -0.00012 -0.00021 0.00017 -0.00004 2.82979 R7 2.75899 -0.00003 -0.00017 -0.00022 -0.00039 2.75860 R8 2.84957 0.00002 -0.00003 -0.00002 -0.00006 2.84950 R9 2.83874 -0.00012 0.00038 -0.00073 -0.00035 2.83838 R10 2.10015 -0.00002 0.00011 0.00000 0.00012 2.10027 R11 2.09425 -0.00001 -0.00005 0.00013 0.00008 2.09433 R12 2.90291 -0.00003 -0.00003 0.00021 0.00018 2.90309 R13 2.08494 0.00066 0.00024 0.00125 0.00149 2.08643 R14 2.09035 0.00044 0.00067 0.00034 0.00101 2.09136 R15 2.89783 0.00013 0.00056 -0.00022 0.00034 2.89817 R16 2.08842 -0.00002 0.00014 -0.00022 -0.00008 2.08833 R17 2.09222 0.00005 -0.00014 0.00015 0.00001 2.09223 R18 2.90148 0.00005 -0.00038 0.00016 -0.00024 2.90124 R19 2.09894 -0.00042 0.00010 -0.00103 -0.00093 2.09802 R20 2.09803 -0.00011 -0.00034 0.00015 -0.00019 2.09784 R21 2.08510 -0.00019 0.00002 -0.00060 -0.00058 2.08451 R22 2.08364 -0.00011 0.00022 0.00001 0.00023 2.08387 R23 2.98201 -0.00018 -0.00020 -0.00079 -0.00100 2.98101 R24 2.08434 -0.00014 -0.00019 -0.00009 -0.00028 2.08406 R25 2.08737 0.00002 0.00000 0.00001 0.00001 2.08738 R26 2.95326 -0.00005 -0.00024 0.00008 -0.00016 2.95310 R27 2.09025 -0.00057 -0.00012 -0.00107 -0.00119 2.08906 R28 2.08229 -0.00003 -0.00008 -0.00010 -0.00019 2.08210 R29 2.98896 -0.00016 0.00067 -0.00133 -0.00066 2.98831 R30 2.07840 0.00026 0.00012 0.00022 0.00034 2.07874 R31 2.08260 0.00031 0.00044 0.00028 0.00072 2.08333 A1 2.12163 -0.00004 -0.00006 0.00002 -0.00005 2.12158 A2 1.95977 0.00004 -0.00031 0.00020 -0.00011 1.95966 A3 2.03590 0.00000 0.00041 -0.00029 0.00013 2.03602 A4 2.11432 -0.00004 -0.00004 -0.00040 -0.00042 2.11390 A5 2.16252 0.00007 0.00038 0.00057 0.00093 2.16345 A6 2.00618 -0.00004 -0.00035 -0.00022 -0.00055 2.00564 A7 2.08710 -0.00016 -0.00002 -0.00018 -0.00018 2.08692 A8 2.13041 -0.00007 -0.00061 -0.00072 -0.00138 2.12903 A9 2.06561 0.00023 0.00067 0.00087 0.00156 2.06717 A10 2.17698 -0.00020 0.00012 -0.00044 -0.00032 2.17667 A11 1.88069 0.00012 -0.00023 0.00046 0.00023 1.88093 A12 2.14888 0.00006 -0.00027 -0.00047 -0.00073 2.14815 A13 1.89386 -0.00001 -0.00059 -0.00007 -0.00065 1.89321 A14 1.92001 -0.00001 -0.00013 -0.00037 -0.00049 1.91952 A15 1.96695 0.00003 0.00099 0.00085 0.00181 1.96876 A16 1.84640 0.00002 0.00008 0.00002 0.00009 1.84649 A17 1.91605 0.00000 0.00007 -0.00043 -0.00035 1.91570 A18 1.91656 -0.00003 -0.00048 -0.00005 -0.00052 1.91603 A19 1.92326 0.00004 -0.00065 0.00042 -0.00022 1.92305 A20 1.91352 0.00002 0.00019 0.00021 0.00040 1.91393 A21 1.92813 -0.00007 0.00011 -0.00023 -0.00015 1.92799 A22 1.85571 0.00000 0.00011 0.00013 0.00024 1.85595 A23 1.92779 -0.00004 -0.00021 -0.00057 -0.00077 1.92702 A24 1.91408 0.00006 0.00045 0.00006 0.00052 1.91460 A25 1.92441 -0.00001 0.00028 0.00037 0.00066 1.92507 A26 1.91454 -0.00006 0.00023 -0.00083 -0.00059 1.91396 A27 1.93687 0.00002 -0.00084 -0.00077 -0.00165 1.93522 A28 1.85527 0.00001 0.00015 0.00017 0.00031 1.85558 A29 1.91834 0.00000 0.00036 0.00066 0.00104 1.91938 A30 1.91266 0.00004 -0.00014 0.00045 0.00032 1.91298 A31 1.97297 -0.00001 -0.00122 -0.00112 -0.00240 1.97057 A32 1.92080 0.00002 0.00144 0.00097 0.00243 1.92323 A33 1.88799 0.00001 -0.00059 -0.00027 -0.00085 1.88714 A34 1.90888 0.00007 0.00100 0.00078 0.00180 1.91069 A35 1.91957 -0.00004 -0.00032 0.00017 -0.00014 1.91943 A36 1.84951 -0.00004 -0.00026 -0.00050 -0.00077 1.84875 A37 1.98133 0.00003 0.00047 0.00030 0.00077 1.98209 A38 1.97094 -0.00001 -0.00079 -0.00102 -0.00181 1.96913 A39 1.79450 -0.00011 0.00022 -0.00059 -0.00037 1.79413 A40 1.85832 0.00000 0.00012 0.00058 0.00070 1.85902 A41 1.91958 0.00007 0.00042 0.00058 0.00100 1.92058 A42 1.94049 0.00002 -0.00043 0.00016 -0.00027 1.94021 A43 1.89505 0.00001 -0.00027 0.00017 -0.00010 1.89494 A44 1.87633 -0.00005 0.00028 -0.00044 -0.00016 1.87618 A45 2.04662 0.00004 0.00017 0.00007 0.00024 2.04686 A46 1.86670 -0.00002 0.00003 -0.00042 -0.00039 1.86631 A47 1.88438 -0.00003 -0.00041 0.00043 0.00001 1.88439 A48 1.88733 0.00006 0.00020 0.00014 0.00034 1.88767 A49 1.88602 -0.00004 -0.00039 0.00063 0.00024 1.88626 A50 1.88816 0.00002 -0.00009 -0.00004 -0.00013 1.88803 A51 2.04513 0.00004 0.00006 0.00011 0.00018 2.04530 A52 1.87110 0.00001 -0.00010 0.00021 0.00011 1.87121 A53 1.86847 0.00002 0.00018 0.00019 0.00037 1.86885 A54 1.89803 -0.00005 0.00032 -0.00109 -0.00077 1.89726 A55 1.75945 -0.00007 -0.00047 -0.00034 -0.00081 1.75864 A56 1.97114 0.00001 0.00042 -0.00001 0.00042 1.97156 A57 2.00158 0.00002 -0.00026 -0.00008 -0.00034 2.00124 A58 1.94440 0.00003 0.00014 -0.00007 0.00007 1.94447 A59 1.91663 0.00002 0.00010 0.00007 0.00017 1.91680 A60 1.87021 0.00000 0.00005 0.00038 0.00044 1.87065 D1 2.65526 0.00007 0.00121 0.00189 0.00311 2.65837 D2 -0.88872 0.00005 0.00025 0.00068 0.00093 -0.88779 D3 -1.09464 0.00008 0.00141 0.00167 0.00310 -1.09155 D4 1.64455 0.00005 0.00045 0.00047 0.00092 1.64547 D5 -0.91657 0.00003 -0.00180 -0.00009 -0.00188 -0.91845 D6 -2.99289 0.00004 -0.00188 0.00020 -0.00168 -2.99457 D7 1.14075 0.00003 -0.00209 -0.00025 -0.00234 1.13841 D8 1.64884 0.00002 -0.00177 -0.00018 -0.00195 1.64689 D9 -0.42749 0.00003 -0.00185 0.00011 -0.00175 -0.42923 D10 -2.57703 0.00001 -0.00206 -0.00035 -0.00241 -2.57944 D11 0.01757 -0.00011 0.00090 -0.00129 -0.00038 0.01720 D12 -3.13674 -0.00011 0.00442 -0.00382 0.00061 -3.13613 D13 -3.10407 -0.00007 0.00062 0.00140 0.00203 -3.10203 D14 0.02480 -0.00007 0.00414 -0.00113 0.00302 0.02782 D15 1.84101 0.00001 0.00365 0.00622 0.00987 1.85088 D16 -2.42985 0.00002 0.00334 0.00601 0.00935 -2.42050 D17 -0.28473 0.00000 0.00332 0.00626 0.00959 -0.27515 D18 -1.28175 0.00005 0.00338 0.00876 0.01214 -1.26960 D19 0.73057 0.00006 0.00308 0.00854 0.01163 0.74220 D20 2.87569 0.00004 0.00305 0.00880 0.01186 2.88756 D21 -0.60441 -0.00003 -0.00157 -0.00439 -0.00596 -0.61037 D22 2.99872 0.00001 -0.00049 -0.00321 -0.00370 2.99503 D23 2.54943 -0.00003 -0.00494 -0.00194 -0.00689 2.54254 D24 -0.13062 0.00001 -0.00386 -0.00076 -0.00463 -0.13524 D25 -0.27565 0.00006 -0.00975 -0.00547 -0.01521 -0.29085 D26 -2.41566 -0.00003 -0.01125 -0.00640 -0.01764 -2.43330 D27 1.85435 0.00000 -0.01137 -0.00618 -0.01755 1.83680 D28 2.85338 0.00005 -0.00627 -0.00798 -0.01424 2.83913 D29 0.71336 -0.00004 -0.00777 -0.00891 -0.01668 0.69668 D30 -1.29981 0.00000 -0.00790 -0.00869 -0.01659 -1.31640 D31 1.18619 0.00005 0.00187 0.00090 0.00276 1.18895 D32 -2.97947 0.00006 0.00177 0.00112 0.00288 -2.97659 D33 -0.88672 0.00002 0.00099 0.00042 0.00141 -0.88531 D34 -2.34984 -0.00006 0.00101 -0.00028 0.00074 -2.34910 D35 -0.23231 -0.00004 0.00092 -0.00006 0.00086 -0.23145 D36 1.86043 -0.00009 0.00013 -0.00075 -0.00061 1.85982 D37 2.91537 -0.00005 -0.00548 -0.00531 -0.01079 2.90458 D38 -1.33112 -0.00002 -0.00561 -0.00478 -0.01039 -1.34151 D39 0.78031 0.00002 -0.00485 -0.00472 -0.00958 0.77073 D40 0.80223 -0.00006 -0.00544 -0.00549 -0.01093 0.79130 D41 2.83892 -0.00002 -0.00558 -0.00496 -0.01053 2.82840 D42 -1.33283 0.00001 -0.00482 -0.00490 -0.00972 -1.34254 D43 -1.22077 -0.00006 -0.00531 -0.00523 -0.01054 -1.23131 D44 0.81593 -0.00003 -0.00544 -0.00470 -0.01014 0.80579 D45 2.92736 0.00001 -0.00468 -0.00464 -0.00933 2.91803 D46 3.11117 -0.00004 -0.00081 -0.00215 -0.00295 3.10822 D47 1.07374 0.00000 -0.00128 -0.00208 -0.00337 1.07037 D48 -1.04224 -0.00003 -0.00072 -0.00159 -0.00230 -1.04454 D49 0.97877 -0.00002 0.00008 -0.00214 -0.00205 0.97671 D50 -1.05866 0.00002 -0.00040 -0.00207 -0.00247 -1.06114 D51 3.10855 -0.00001 0.00017 -0.00158 -0.00141 3.10714 D52 -1.06091 -0.00003 -0.00020 -0.00200 -0.00220 -1.06312 D53 -3.09835 0.00001 -0.00068 -0.00193 -0.00262 -3.10097 D54 1.06886 -0.00002 -0.00012 -0.00144 -0.00156 1.06731 D55 0.77780 0.00001 0.00779 0.00675 0.01453 0.79233 D56 2.92443 0.00007 0.00953 0.00780 0.01732 2.94176 D57 -1.33440 0.00003 0.00961 0.00774 0.01735 -1.31704 D58 2.91111 0.00001 0.00783 0.00714 0.01497 2.92607 D59 -1.22544 0.00007 0.00957 0.00819 0.01776 -1.20769 D60 0.79891 0.00003 0.00965 0.00813 0.01779 0.81670 D61 -1.33929 0.00004 0.00813 0.00799 0.01613 -1.32316 D62 0.80735 0.00010 0.00988 0.00904 0.01892 0.82627 D63 2.83171 0.00006 0.00995 0.00899 0.01895 2.85066 D64 -2.28417 -0.00001 -0.00031 -0.00118 -0.00149 -2.28567 D65 1.98528 0.00004 -0.00035 -0.00055 -0.00090 1.98438 D66 -0.14378 -0.00002 -0.00096 -0.00043 -0.00139 -0.14517 D67 1.88341 -0.00002 -0.00119 -0.00148 -0.00267 1.88074 D68 -0.13032 0.00003 -0.00123 -0.00084 -0.00208 -0.13240 D69 -2.25938 -0.00003 -0.00184 -0.00072 -0.00256 -2.26194 D70 -0.17049 -0.00008 -0.00133 -0.00266 -0.00399 -0.17448 D71 -2.18422 -0.00002 -0.00138 -0.00202 -0.00340 -2.18762 D72 1.96991 -0.00008 -0.00199 -0.00190 -0.00389 1.96602 D73 -1.40641 -0.00002 -0.00026 -0.00042 -0.00069 -1.40710 D74 2.85638 -0.00002 0.00010 -0.00099 -0.00089 2.85549 D75 0.70447 0.00000 -0.00029 0.00041 0.00012 0.70459 D76 0.73945 -0.00001 -0.00084 0.00020 -0.00065 0.73881 D77 -1.28094 -0.00001 -0.00047 -0.00037 -0.00084 -1.28179 D78 2.85034 0.00001 -0.00087 0.00103 0.00016 2.85050 D79 2.75341 -0.00002 -0.00092 -0.00001 -0.00092 2.75249 D80 0.73301 -0.00003 -0.00055 -0.00057 -0.00112 0.73189 D81 -1.41889 0.00000 -0.00095 0.00083 -0.00012 -1.41901 D82 -0.17829 0.00001 0.00150 0.00006 0.00156 -0.17672 D83 1.91729 -0.00001 0.00179 -0.00017 0.00162 1.91891 D84 -2.29672 0.00002 0.00201 0.00031 0.00232 -2.29440 D85 1.94176 0.00001 0.00117 0.00112 0.00230 1.94406 D86 -2.24585 -0.00001 0.00146 0.00089 0.00236 -2.24349 D87 -0.17667 0.00001 0.00168 0.00137 0.00305 -0.17362 D88 -2.32514 0.00000 0.00131 0.00093 0.00224 -2.32290 D89 -0.22957 -0.00002 0.00160 0.00070 0.00230 -0.22727 D90 1.83961 0.00001 0.00182 0.00118 0.00300 1.84260 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.052202 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-7.928629D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691731 -0.963453 -0.959238 2 6 0 -1.291282 -0.950529 -0.745046 3 6 0 -0.515371 0.097039 -0.397342 4 6 0 0.877153 0.138233 -0.833418 5 1 0 2.515646 -0.982712 -1.664544 6 1 0 -0.892074 -1.776164 -1.333583 7 6 0 -2.742055 -1.069838 -0.393744 8 1 0 -3.342708 -0.885316 -1.310480 9 1 0 -2.972921 -2.109171 -0.085920 10 6 0 -3.169067 -0.093002 0.712380 11 1 0 -4.270409 -0.040210 0.769641 12 1 0 -2.823912 -0.468654 1.694488 13 6 0 -2.579523 1.299249 0.455195 14 1 0 -2.916157 2.007871 1.233508 15 1 0 -2.958457 1.692124 -0.508059 16 6 0 -1.045515 1.246352 0.422270 17 1 0 -0.650238 2.208406 0.033937 18 1 0 -0.647238 1.147565 1.453774 19 6 0 1.757957 1.341184 -0.651439 20 1 0 2.345036 1.597805 -1.549361 21 1 0 1.192890 2.247445 -0.376824 22 6 0 2.721538 0.895384 0.515275 23 1 0 2.745855 1.694131 1.275315 24 1 0 3.740106 0.820596 0.094498 25 6 0 2.394099 -0.449838 1.240003 26 1 0 1.596184 -0.255385 1.980008 27 1 0 3.288828 -0.764937 1.800478 28 6 0 1.908706 -1.655972 0.339842 29 1 0 2.671371 -2.446605 0.282546 30 1 0 1.003223 -2.108042 0.777020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.990721 0.000000 3 C 2.512304 1.349197 0.000000 4 C 1.375892 2.428029 1.459789 0.000000 5 H 1.084742 3.916531 3.458139 2.152195 0.000000 6 H 2.734352 1.089687 2.127755 2.654288 3.514492 7 C 4.470968 1.497461 2.513908 3.840758 5.409800 8 H 5.047282 2.128924 3.129325 4.368349 5.869852 9 H 4.882042 2.145881 3.317212 4.520249 5.821111 10 C 5.213382 2.526958 2.882655 4.337610 6.225537 11 H 6.276026 3.463835 3.934589 5.394352 7.270770 12 H 5.260999 2.921041 3.166247 4.522887 6.329157 13 C 5.036273 2.856859 2.536306 3.867440 5.971715 14 H 5.905043 3.912420 3.474870 4.707115 6.844471 15 H 5.374002 3.133569 2.919799 4.151186 6.201452 16 C 3.779460 2.499863 1.507892 2.549772 4.690991 17 H 4.065944 3.316115 2.159181 2.714930 4.805298 18 H 3.968602 3.106703 2.132516 2.928100 4.926035 19 C 2.326043 3.815570 2.603937 1.502006 2.645934 20 H 2.708338 4.512619 3.429486 2.190343 2.588714 21 H 3.301199 4.066170 2.746421 2.181042 3.720460 22 C 2.586497 4.593313 3.456560 2.407075 2.884658 23 H 3.628658 5.232070 3.998010 3.218637 3.982620 24 H 2.913594 5.399683 4.344483 3.085960 2.800974 25 C 2.365117 4.215820 3.383044 2.635532 2.955524 26 H 3.024840 4.030708 3.199166 2.930411 3.828470 27 H 3.194708 5.243238 4.477203 3.683653 3.556912 28 C 1.488042 3.451746 3.081012 2.379036 2.199823 29 H 2.168285 4.358533 4.133727 3.338560 2.440982 30 H 2.190598 2.986850 2.923634 2.766796 3.084644 6 7 8 9 10 6 H 0.000000 7 C 2.191946 0.000000 8 H 2.607634 1.111413 0.000000 9 H 2.448976 1.108272 1.770342 0.000000 10 C 3.493380 1.536248 2.179420 2.177313 0.000000 11 H 4.341686 2.179327 2.429349 2.587674 1.104092 12 H 3.822407 2.174588 3.077757 2.425562 1.106699 13 C 3.937687 2.521842 2.910735 3.473455 1.533645 14 H 5.000580 3.485765 3.876126 4.323673 2.179268 15 H 4.120735 2.772785 2.726669 3.824690 2.172672 16 C 3.498882 2.984772 3.580995 3.902907 2.527352 17 H 4.219644 3.912224 4.316012 4.904150 3.478687 18 H 4.046913 3.566295 4.363401 4.287865 2.906595 19 C 4.147993 5.111707 5.604322 5.882684 5.309657 20 H 4.680716 5.859203 6.210747 6.645599 6.195129 21 H 4.631619 5.146693 5.590846 6.034792 5.068602 22 C 4.859387 5.877012 6.578705 6.466502 5.976202 23 H 5.664259 6.367295 7.100034 7.001604 6.204599 24 H 5.499061 6.769825 7.419593 7.326719 6.996650 25 C 4.379659 5.425275 6.293295 5.772033 5.599512 26 H 4.414078 5.011821 5.967980 5.346148 4.933647 27 H 5.322110 6.424883 7.325969 6.676448 6.583302 28 C 3.264838 4.744605 5.558311 4.921072 5.325921 29 H 3.969824 5.626548 6.414399 5.666363 6.311492 30 H 2.856035 4.059022 4.973915 4.068708 4.633850 11 12 13 14 15 11 H 0.000000 12 H 1.769536 0.000000 13 C 2.179936 2.172798 0.000000 14 H 2.498761 2.520752 1.105097 0.000000 15 H 2.520856 3.088410 1.107158 1.770463 0.000000 16 C 3.489390 2.778935 1.535273 2.176538 2.173378 17 H 4.324716 3.827393 2.173975 2.571687 2.426557 18 H 3.873785 2.721767 2.180343 2.436522 3.080108 19 C 6.345779 5.456410 4.476621 5.083782 4.731626 20 H 7.198956 6.442889 5.325285 5.965959 5.405575 21 H 6.032858 5.272781 3.977742 4.419822 4.190380 22 C 7.058850 5.831222 5.316763 5.791122 5.826178 23 H 7.245109 5.989628 5.402609 5.670852 5.976588 24 H 8.084872 6.878115 6.347986 6.856588 6.781842 25 C 6.693631 5.237800 5.330304 5.851427 6.024415 26 H 5.994013 4.434439 4.709402 5.103020 5.543286 27 H 7.663544 6.120833 6.364604 6.819953 7.098948 28 C 6.401318 5.063838 5.375019 6.123862 5.968078 29 H 7.363172 6.008661 6.452373 7.208825 7.032006 30 H 5.664554 4.263367 4.954722 5.701812 5.638049 16 17 18 19 20 16 C 0.000000 17 H 1.110222 0.000000 18 H 1.110128 1.772380 0.000000 19 C 3.003549 2.649758 3.202245 0.000000 20 H 3.937853 3.442576 4.263243 1.103077 0.000000 21 H 2.578991 1.888748 2.819024 1.102735 1.767574 22 C 3.784511 3.650286 3.506142 1.577482 2.213114 23 H 3.911864 3.652252 3.441462 2.193831 2.854598 24 H 4.815691 4.604867 4.604707 2.180905 2.291844 25 C 3.921313 4.217682 3.441965 2.681415 3.460607 26 H 3.414724 3.860553 2.697801 3.082161 4.056049 27 H 4.973055 5.241915 4.389815 3.576479 4.206509 28 C 4.142186 4.644909 3.953923 3.160428 3.787682 29 H 5.241441 5.723986 5.030209 4.006744 4.451924 30 H 3.946535 4.681648 3.712276 3.808842 4.576660 21 22 23 24 25 21 H 0.000000 22 C 2.227258 0.000000 23 H 2.333970 1.102837 0.000000 24 H 2.957423 1.104594 1.773676 0.000000 25 C 3.366358 1.562712 2.172921 2.176676 0.000000 26 H 3.461425 2.176266 2.370432 3.051112 1.105481 27 H 4.267089 2.174909 2.572476 2.372327 1.101798 28 C 4.032700 2.683447 3.577585 3.089920 1.581345 29 H 4.965358 3.350457 4.258736 3.442696 2.231743 30 H 4.509723 3.470113 4.212077 4.066115 2.213263 26 27 28 29 30 26 H 0.000000 27 H 1.776771 0.000000 28 C 2.179325 2.198212 0.000000 29 H 2.973021 2.348058 1.100019 0.000000 30 H 2.287165 2.841723 1.102448 1.772526 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719283 1.096943 -0.797810 2 6 0 1.263112 1.117778 -0.575774 3 6 0 0.513874 0.004558 -0.435350 4 6 0 -0.877178 0.011810 -0.877963 5 1 0 -2.543436 1.228373 -1.490747 6 1 0 0.843196 2.029393 -1.000092 7 6 0 2.710422 1.204638 -0.201422 8 1 0 3.315519 1.211139 -1.133653 9 1 0 2.915010 2.172721 0.297802 10 6 0 3.161956 0.047716 0.702849 11 1 0 4.264280 0.012376 0.754350 12 1 0 2.807457 0.222867 1.736501 13 6 0 2.607706 -1.285279 0.185164 14 1 0 2.962119 -2.119333 0.817608 15 1 0 2.996407 -1.480057 -0.833056 16 6 0 1.072851 -1.265141 0.155536 17 1 0 0.701953 -2.146253 -0.408972 18 1 0 0.672230 -1.372432 1.185282 19 6 0 -1.727361 -1.225323 -0.930066 20 1 0 -2.307799 -1.322573 -1.863025 21 1 0 -1.139612 -2.152820 -0.828450 22 6 0 -2.701854 -1.031415 0.295174 23 1 0 -2.706003 -1.959447 0.890981 24 1 0 -3.721992 -0.903916 -0.108792 25 6 0 -2.408429 0.160798 1.261920 26 1 0 -1.605848 -0.149816 1.955802 27 1 0 -3.310808 0.342353 1.867486 28 6 0 -1.953626 1.526618 0.607442 29 1 0 -2.735990 2.294741 0.696529 30 1 0 -1.059823 1.910479 1.126246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7991548 0.6146838 0.5480470 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6131356698 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 -0.000059 0.000086 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669764188223E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0015 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 -0.000153154 -0.000141497 -0.000067192 2 6 -0.000125670 -0.000066394 0.000025030 3 6 -0.000003086 0.000025331 0.000169745 4 6 0.000156513 0.000062831 -0.000228413 5 1 0.000046693 -0.000026692 -0.000045849 6 1 -0.000049498 0.000067136 -0.000123533 7 6 0.000008633 0.000039275 -0.000023823 8 1 -0.000010763 -0.000050685 0.000035035 9 1 0.000046129 0.000001111 0.000050656 10 6 0.000271549 -0.000074060 -0.000118573 11 1 -0.000263068 0.000049580 0.000008976 12 1 0.000002696 -0.000060678 0.000086897 13 6 0.000019248 0.000050892 0.000129381 14 1 0.000012537 -0.000014562 -0.000065966 15 1 -0.000036194 -0.000018618 -0.000064399 16 6 0.000014811 0.000243948 -0.000175182 17 1 -0.000065115 -0.000197497 0.000121895 18 1 -0.000009039 0.000017125 0.000017655 19 6 0.000031634 0.000241843 -0.000140625 20 1 -0.000048005 -0.000004077 0.000074851 21 1 -0.000001793 -0.000022996 -0.000015763 22 6 -0.000030177 0.000019450 0.000121879 23 1 0.000053633 -0.000021132 -0.000018019 24 1 0.000060463 0.000028372 0.000004935 25 6 -0.000218211 0.000060290 0.000326962 26 1 0.000211135 -0.000007534 -0.000162440 27 1 0.000065907 -0.000016027 0.000039317 28 6 -0.000013706 0.000047092 0.000002070 29 1 0.000118674 -0.000120616 -0.000013490 30 1 -0.000092777 -0.000111211 0.000047985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326962 RMS 0.000104066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265248 RMS 0.000060602 Search for a local minimum. Step number 5 out of a maximum of 180 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= -1.13D-05 DEPred=-7.93D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 8.2380D-01 2.3836D-01 Trust test= 1.43D+00 RLast= 7.95D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00119 0.00323 0.00522 0.00573 0.01186 Eigenvalues --- 0.01274 0.01452 0.01570 0.01722 0.01816 Eigenvalues --- 0.02472 0.02656 0.02904 0.03114 0.03686 Eigenvalues --- 0.04107 0.04197 0.04720 0.04861 0.04972 Eigenvalues --- 0.05115 0.05241 0.05469 0.05718 0.05915 Eigenvalues --- 0.06072 0.06821 0.07267 0.07422 0.07520 Eigenvalues --- 0.07910 0.07978 0.07981 0.08189 0.09010 Eigenvalues --- 0.09079 0.09479 0.09519 0.09610 0.10942 Eigenvalues --- 0.11850 0.12178 0.12528 0.13663 0.16002 Eigenvalues --- 0.16587 0.18656 0.19100 0.19532 0.22109 Eigenvalues --- 0.22505 0.23141 0.24844 0.24935 0.25927 Eigenvalues --- 0.26353 0.27905 0.28331 0.28952 0.30996 Eigenvalues --- 0.31949 0.31985 0.32369 0.32544 0.32684 Eigenvalues --- 0.32788 0.32840 0.32849 0.33016 0.33096 Eigenvalues --- 0.33139 0.33256 0.33308 0.33352 0.33427 Eigenvalues --- 0.33548 0.33644 0.34045 0.34676 0.34923 Eigenvalues --- 0.35448 0.39718 0.50222 0.55194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.50830338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31212 -0.15647 -0.39365 0.20152 0.03648 Iteration 1 RMS(Cart)= 0.00335780 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00000959 RMS(Int)= 0.00001104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60006 0.00014 0.00013 -0.00010 0.00003 2.60009 R2 2.04986 0.00007 0.00014 0.00006 0.00020 2.05007 R3 2.81199 0.00017 0.00035 -0.00004 0.00031 2.81230 R4 2.54961 0.00011 0.00033 -0.00013 0.00020 2.54981 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.82979 -0.00006 -0.00011 0.00004 -0.00007 2.82972 R7 2.75860 0.00020 0.00026 0.00009 0.00035 2.75896 R8 2.84950 0.00004 -0.00003 0.00010 0.00008 2.84958 R9 2.83838 0.00016 0.00030 0.00009 0.00040 2.83878 R10 2.10027 -0.00003 0.00000 -0.00008 -0.00007 2.10019 R11 2.09433 0.00000 -0.00004 0.00011 0.00006 2.09439 R12 2.90309 -0.00006 -0.00008 0.00002 -0.00006 2.90302 R13 2.08643 0.00027 0.00113 0.00009 0.00122 2.08765 R14 2.09136 0.00010 0.00095 -0.00050 0.00045 2.09181 R15 2.89817 0.00006 0.00009 0.00023 0.00032 2.89849 R16 2.08833 -0.00006 0.00002 -0.00028 -0.00027 2.08807 R17 2.09223 0.00006 0.00001 0.00023 0.00024 2.09247 R18 2.90124 0.00002 -0.00005 -0.00013 -0.00018 2.90107 R19 2.09802 -0.00024 -0.00063 -0.00043 -0.00105 2.09696 R20 2.09784 0.00001 -0.00030 0.00038 0.00007 2.09791 R21 2.08451 -0.00009 -0.00024 -0.00024 -0.00049 2.08403 R22 2.08387 -0.00002 -0.00012 0.00018 0.00006 2.08392 R23 2.98101 0.00021 -0.00002 0.00044 0.00043 2.98144 R24 2.08406 -0.00003 -0.00021 0.00006 -0.00015 2.08391 R25 2.08738 0.00005 0.00005 0.00012 0.00018 2.08756 R26 2.95310 0.00012 0.00011 0.00012 0.00023 2.95333 R27 2.08906 -0.00026 -0.00093 -0.00020 -0.00113 2.08792 R28 2.08210 0.00008 -0.00003 0.00025 0.00022 2.08232 R29 2.98831 0.00020 0.00018 0.00040 0.00058 2.98889 R30 2.07874 0.00017 0.00051 0.00008 0.00059 2.07932 R31 2.08333 0.00014 0.00067 -0.00009 0.00058 2.08391 A1 2.12158 -0.00001 -0.00013 0.00006 -0.00007 2.12151 A2 1.95966 0.00002 0.00019 0.00018 0.00037 1.96002 A3 2.03602 -0.00003 -0.00002 -0.00023 -0.00025 2.03578 A4 2.11390 -0.00001 -0.00008 -0.00019 -0.00029 2.11361 A5 2.16345 0.00005 0.00029 0.00043 0.00076 2.16421 A6 2.00564 -0.00004 -0.00023 -0.00021 -0.00047 2.00517 A7 2.08692 -0.00006 -0.00008 -0.00019 -0.00030 2.08662 A8 2.12903 -0.00006 -0.00066 -0.00013 -0.00072 2.12831 A9 2.06717 0.00012 0.00074 0.00032 0.00103 2.06821 A10 2.17667 -0.00013 -0.00077 -0.00044 -0.00120 2.17546 A11 1.88093 0.00008 0.00017 0.00061 0.00079 1.88171 A12 2.14815 0.00003 -0.00027 -0.00027 -0.00054 2.14761 A13 1.89321 0.00001 0.00003 0.00017 0.00018 1.89339 A14 1.91952 -0.00002 -0.00019 -0.00049 -0.00068 1.91883 A15 1.96876 0.00001 0.00034 0.00043 0.00081 1.96957 A16 1.84649 0.00001 0.00011 -0.00005 0.00006 1.84655 A17 1.91570 -0.00001 -0.00003 0.00001 -0.00003 1.91567 A18 1.91603 0.00000 -0.00027 -0.00009 -0.00037 1.91566 A19 1.92305 0.00000 -0.00019 0.00021 0.00001 1.92306 A20 1.91393 0.00001 0.00048 -0.00039 0.00009 1.91401 A21 1.92799 -0.00001 -0.00061 0.00060 0.00001 1.92800 A22 1.85595 0.00000 0.00033 -0.00041 -0.00007 1.85588 A23 1.92702 -0.00001 -0.00068 0.00021 -0.00048 1.92654 A24 1.91460 0.00002 0.00073 -0.00027 0.00045 1.91505 A25 1.92507 0.00001 0.00032 0.00032 0.00062 1.92569 A26 1.91396 -0.00003 -0.00071 0.00026 -0.00046 1.91350 A27 1.93522 0.00001 -0.00046 -0.00037 -0.00079 1.93443 A28 1.85558 0.00000 0.00011 0.00000 0.00012 1.85570 A29 1.91938 -0.00002 0.00065 -0.00018 0.00045 1.91983 A30 1.91298 0.00003 0.00012 -0.00001 0.00010 1.91308 A31 1.97057 0.00000 -0.00078 -0.00057 -0.00128 1.96929 A32 1.92323 0.00000 0.00111 -0.00012 0.00096 1.92419 A33 1.88714 0.00003 -0.00050 0.00063 0.00011 1.88725 A34 1.91069 0.00004 0.00087 0.00003 0.00088 1.91157 A35 1.91943 -0.00004 -0.00033 0.00014 -0.00021 1.91922 A36 1.84875 -0.00002 -0.00036 -0.00007 -0.00042 1.84832 A37 1.98209 0.00000 0.00043 -0.00005 0.00037 1.98247 A38 1.96913 0.00001 -0.00072 -0.00008 -0.00080 1.96833 A39 1.79413 -0.00004 -0.00002 -0.00002 -0.00003 1.79409 A40 1.85902 -0.00001 0.00008 0.00009 0.00016 1.85918 A41 1.92058 0.00001 0.00051 -0.00014 0.00037 1.92095 A42 1.94021 0.00002 -0.00026 0.00020 -0.00006 1.94015 A43 1.89494 0.00002 -0.00002 0.00027 0.00025 1.89520 A44 1.87618 -0.00003 -0.00011 0.00003 -0.00008 1.87610 A45 2.04686 0.00004 0.00028 0.00007 0.00035 2.04721 A46 1.86631 -0.00002 -0.00043 -0.00024 -0.00067 1.86564 A47 1.88439 -0.00003 -0.00003 0.00006 0.00003 1.88441 A48 1.88767 0.00001 0.00025 -0.00022 0.00002 1.88769 A49 1.88626 -0.00003 -0.00008 -0.00003 -0.00011 1.88615 A50 1.88803 0.00000 0.00001 -0.00023 -0.00022 1.88781 A51 2.04530 0.00001 0.00006 -0.00010 -0.00004 2.04526 A52 1.87121 0.00000 -0.00007 0.00009 0.00002 1.87123 A53 1.86885 0.00002 0.00032 0.00029 0.00060 1.86945 A54 1.89726 0.00001 -0.00023 0.00001 -0.00023 1.89703 A55 1.75864 0.00001 -0.00012 0.00046 0.00034 1.75899 A56 1.97156 -0.00002 0.00000 -0.00023 -0.00024 1.97132 A57 2.00124 0.00001 0.00004 -0.00002 0.00002 2.00126 A58 1.94447 0.00002 -0.00013 0.00002 -0.00011 1.94436 A59 1.91680 0.00000 0.00021 0.00006 0.00027 1.91707 A60 1.87065 -0.00002 0.00000 -0.00024 -0.00024 1.87041 D1 2.65837 0.00001 0.00180 -0.00047 0.00134 2.65970 D2 -0.88779 -0.00002 -0.00033 -0.00073 -0.00106 -0.88886 D3 -1.09155 -0.00004 0.00186 -0.00053 0.00134 -1.09021 D4 1.64547 -0.00007 -0.00026 -0.00079 -0.00106 1.64442 D5 -0.91845 0.00005 -0.00027 0.00081 0.00054 -0.91791 D6 -2.99457 0.00003 -0.00005 0.00063 0.00058 -2.99399 D7 1.13841 0.00006 -0.00008 0.00116 0.00109 1.13949 D8 1.64689 0.00002 -0.00026 0.00086 0.00060 1.64749 D9 -0.42923 0.00000 -0.00004 0.00067 0.00063 -0.42860 D10 -2.57944 0.00003 -0.00006 0.00121 0.00114 -2.57830 D11 0.01720 -0.00008 -0.00227 -0.00105 -0.00332 0.01387 D12 -3.13613 -0.00008 -0.00175 -0.00092 -0.00267 -3.13880 D13 -3.10203 -0.00007 -0.00086 -0.00275 -0.00360 -3.10564 D14 0.02782 -0.00007 -0.00034 -0.00261 -0.00295 0.02488 D15 1.85088 0.00003 0.00271 0.00602 0.00874 1.85962 D16 -2.42050 0.00003 0.00276 0.00579 0.00854 -2.41196 D17 -0.27515 0.00003 0.00251 0.00561 0.00812 -0.26702 D18 -1.26960 0.00004 0.00404 0.00443 0.00847 -1.26113 D19 0.74220 0.00004 0.00409 0.00419 0.00828 0.75048 D20 2.88756 0.00004 0.00384 0.00402 0.00786 2.89542 D21 -0.61037 -0.00001 -0.00216 -0.00031 -0.00248 -0.61285 D22 2.99503 0.00002 0.00022 -0.00019 0.00003 2.99505 D23 2.54254 -0.00001 -0.00266 -0.00044 -0.00310 2.53944 D24 -0.13524 0.00002 -0.00028 -0.00032 -0.00060 -0.13584 D25 -0.29085 0.00004 -0.00286 -0.00182 -0.00468 -0.29553 D26 -2.43330 0.00000 -0.00425 -0.00136 -0.00562 -2.43892 D27 1.83680 0.00001 -0.00413 -0.00157 -0.00569 1.83111 D28 2.83913 0.00004 -0.00234 -0.00169 -0.00404 2.83510 D29 0.69668 0.00000 -0.00374 -0.00123 -0.00498 0.69171 D30 -1.31640 0.00001 -0.00362 -0.00144 -0.00505 -1.32145 D31 1.18895 0.00003 0.00133 -0.00020 0.00113 1.19008 D32 -2.97659 0.00003 0.00121 -0.00019 0.00102 -2.97557 D33 -0.88531 0.00003 0.00052 0.00000 0.00052 -0.88479 D34 -2.34910 -0.00004 -0.00091 -0.00051 -0.00142 -2.35052 D35 -0.23145 -0.00004 -0.00103 -0.00050 -0.00153 -0.23298 D36 1.85982 -0.00004 -0.00172 -0.00031 -0.00203 1.85780 D37 2.90458 -0.00001 -0.00304 -0.00329 -0.00634 2.89824 D38 -1.34151 -0.00001 -0.00247 -0.00390 -0.00637 -1.34788 D39 0.77073 0.00001 -0.00165 -0.00410 -0.00574 0.76499 D40 0.79130 -0.00003 -0.00329 -0.00380 -0.00709 0.78421 D41 2.82840 -0.00003 -0.00271 -0.00441 -0.00712 2.82128 D42 -1.34254 -0.00001 -0.00189 -0.00461 -0.00650 -1.34904 D43 -1.23131 -0.00003 -0.00325 -0.00369 -0.00693 -1.23824 D44 0.80579 -0.00003 -0.00267 -0.00429 -0.00696 0.79883 D45 2.91803 -0.00001 -0.00185 -0.00450 -0.00634 2.91169 D46 3.10822 -0.00002 -0.00226 0.00031 -0.00195 3.10627 D47 1.07037 -0.00001 -0.00215 -0.00003 -0.00218 1.06819 D48 -1.04454 -0.00003 -0.00153 0.00006 -0.00149 -1.04603 D49 0.97671 -0.00001 -0.00115 -0.00050 -0.00165 0.97507 D50 -1.06114 0.00000 -0.00104 -0.00084 -0.00188 -1.06302 D51 3.10714 -0.00002 -0.00042 -0.00076 -0.00119 3.10595 D52 -1.06312 -0.00001 -0.00158 0.00004 -0.00154 -1.06466 D53 -3.10097 0.00000 -0.00148 -0.00031 -0.00178 -3.10275 D54 1.06731 -0.00002 -0.00085 -0.00022 -0.00108 1.06622 D55 0.79233 0.00000 0.00384 0.00277 0.00662 0.79895 D56 2.94176 0.00002 0.00536 0.00224 0.00762 2.94937 D57 -1.31704 0.00000 0.00524 0.00225 0.00750 -1.30955 D58 2.92607 0.00001 0.00437 0.00280 0.00718 2.93326 D59 -1.20769 0.00002 0.00590 0.00227 0.00818 -1.19951 D60 0.81670 0.00000 0.00578 0.00229 0.00806 0.82476 D61 -1.32316 0.00001 0.00494 0.00270 0.00764 -1.31551 D62 0.82627 0.00003 0.00647 0.00217 0.00864 0.83491 D63 2.85066 0.00001 0.00635 0.00218 0.00852 2.85917 D64 -2.28567 -0.00003 -0.00040 -0.00026 -0.00066 -2.28633 D65 1.98438 0.00000 0.00018 -0.00014 0.00004 1.98443 D66 -0.14517 -0.00002 -0.00025 0.00008 -0.00016 -0.14533 D67 1.88074 -0.00002 -0.00113 -0.00013 -0.00126 1.87948 D68 -0.13240 0.00001 -0.00055 0.00000 -0.00055 -0.13295 D69 -2.26194 -0.00001 -0.00098 0.00022 -0.00076 -2.26270 D70 -0.17448 -0.00002 -0.00138 -0.00027 -0.00165 -0.17613 D71 -2.18762 0.00000 -0.00081 -0.00014 -0.00095 -2.18857 D72 1.96602 -0.00002 -0.00124 0.00008 -0.00116 1.96487 D73 -1.40710 -0.00003 -0.00064 -0.00054 -0.00118 -1.40828 D74 2.85549 -0.00001 -0.00051 -0.00051 -0.00102 2.85447 D75 0.70459 -0.00003 -0.00025 -0.00025 -0.00050 0.70409 D76 0.73881 0.00000 -0.00049 -0.00008 -0.00057 0.73824 D77 -1.28179 0.00002 -0.00036 -0.00006 -0.00041 -1.28220 D78 2.85050 0.00001 -0.00010 0.00020 0.00011 2.85061 D79 2.75249 -0.00003 -0.00088 -0.00045 -0.00133 2.75115 D80 0.73189 -0.00001 -0.00076 -0.00042 -0.00118 0.73071 D81 -1.41901 -0.00003 -0.00049 -0.00016 -0.00066 -1.41966 D82 -0.17672 0.00002 0.00047 -0.00021 0.00026 -0.17646 D83 1.91891 0.00001 0.00034 -0.00022 0.00013 1.91904 D84 -2.29440 0.00000 0.00040 -0.00046 -0.00007 -2.29447 D85 1.94406 0.00000 0.00065 -0.00009 0.00056 1.94462 D86 -2.24349 -0.00001 0.00052 -0.00010 0.00043 -2.24306 D87 -0.17362 -0.00002 0.00057 -0.00034 0.00023 -0.17339 D88 -2.32290 0.00001 0.00061 0.00017 0.00078 -2.32212 D89 -0.22727 0.00000 0.00048 0.00016 0.00065 -0.22662 D90 1.84260 -0.00001 0.00054 -0.00008 0.00045 1.84306 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.016589 0.001800 NO RMS Displacement 0.003358 0.001200 NO Predicted change in Energy=-3.337985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690995 -0.963136 -0.960443 2 6 0 -1.291313 -0.948714 -0.746548 3 6 0 -0.514815 0.098217 -0.397825 4 6 0 0.877467 0.139422 -0.835300 5 1 0 2.515140 -0.983439 -1.665616 6 1 0 -0.893328 -1.771885 -1.339352 7 6 0 -2.740714 -1.071352 -0.390926 8 1 0 -3.344522 -0.893153 -1.306793 9 1 0 -2.966541 -2.110305 -0.078009 10 6 0 -3.169150 -0.091938 0.712318 11 1 0 -4.271203 -0.038199 0.767378 12 1 0 -2.826160 -0.465820 1.696126 13 6 0 -2.578736 1.299722 0.452924 14 1 0 -2.917586 2.011055 1.227596 15 1 0 -2.954595 1.689227 -0.513046 16 6 0 -1.044772 1.245494 0.424832 17 1 0 -0.646578 2.208190 0.042716 18 1 0 -0.650211 1.141506 1.457295 19 6 0 1.758542 1.342236 -0.651995 20 1 0 2.345976 1.599777 -1.549105 21 1 0 1.192767 2.247951 -0.376913 22 6 0 2.721194 0.895513 0.515439 23 1 0 2.745812 1.693947 1.275680 24 1 0 3.740146 0.820734 0.095345 25 6 0 2.393083 -0.449920 1.239734 26 1 0 1.596045 -0.255233 1.979727 27 1 0 3.287987 -0.765661 1.799799 28 6 0 1.907276 -1.655771 0.338879 29 1 0 2.669875 -2.446901 0.281593 30 1 0 1.001314 -2.108008 0.775671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.990003 0.000000 3 C 2.511694 1.349303 0.000000 4 C 1.375908 2.428069 1.459976 0.000000 5 H 1.084848 3.915989 3.458019 2.152258 0.000000 6 H 2.734296 1.089688 2.127681 2.653842 3.513651 7 C 4.469464 1.497422 2.514471 3.841181 5.408933 8 H 5.047899 2.128997 3.133094 4.371922 5.871332 9 H 4.877226 2.145374 3.315240 4.517871 5.817143 10 C 5.213265 2.527574 2.883414 4.338636 6.225793 11 H 6.276041 3.464211 3.935323 5.395270 7.270997 12 H 5.263970 2.924996 3.169398 4.526731 6.332355 13 C 5.034753 2.855111 2.535185 3.866673 5.970646 14 H 5.905281 3.911808 3.474802 4.707545 6.844865 15 H 5.368120 3.127262 2.914982 4.146136 6.195931 16 C 3.779082 2.499492 1.507934 2.550752 4.691598 17 H 4.065450 3.317327 2.159496 2.715405 4.806387 18 H 3.969411 3.104344 2.132664 2.931547 4.928226 19 C 2.326895 3.815626 2.603908 1.502217 2.647382 20 H 2.709990 4.513178 3.429906 2.190588 2.591370 21 H 3.301487 4.065211 2.745474 2.180694 3.721735 22 C 2.587298 4.592819 3.455645 2.407384 2.886160 23 H 3.629459 5.231772 3.997332 3.219239 3.984072 24 H 2.914773 5.399566 4.343955 3.086296 2.802975 25 C 2.365818 4.215316 3.382000 2.636320 2.956451 26 H 3.025680 4.031169 3.198970 2.931976 3.829301 27 H 3.195045 5.242840 4.476286 3.684227 3.557221 28 C 1.488206 3.450949 3.079891 2.379479 2.199893 29 H 2.168506 4.358055 4.132975 3.339048 2.440755 30 H 2.191001 2.986177 2.922870 2.767943 3.084835 6 7 8 9 10 6 H 0.000000 7 C 2.191596 0.000000 8 H 2.604147 1.111373 0.000000 9 H 2.450251 1.108305 1.770378 0.000000 10 C 3.494415 1.536214 2.179336 2.177033 0.000000 11 H 4.342122 2.179787 2.427317 2.590453 1.104735 12 H 3.828286 2.174800 3.077147 2.423137 1.106936 13 C 3.935432 2.521966 2.914058 3.472833 1.533817 14 H 4.999748 3.485990 3.878121 4.323495 2.179765 15 H 4.112287 2.771544 2.729609 3.824375 2.172579 16 C 3.498551 2.984871 3.586249 3.899671 2.526728 17 H 4.220425 3.915206 4.326476 4.903693 3.478840 18 H 4.045761 3.561300 4.363407 4.277478 2.901970 19 C 4.147604 5.112422 5.609543 5.880128 5.310401 20 H 4.680298 5.860949 6.217329 6.644673 6.196173 21 H 4.630028 5.146867 5.596266 6.031880 5.068316 22 C 4.860043 5.875584 6.581243 6.460452 5.975782 23 H 5.665132 6.366036 7.103127 6.995412 6.204317 24 H 5.499919 6.768899 7.422663 7.321250 6.996571 25 C 4.381755 5.422278 6.292962 5.763584 5.598639 26 H 4.417408 5.009343 5.968028 5.337861 4.933567 27 H 5.324485 6.421678 7.325117 6.667335 6.582639 28 C 3.267005 4.741094 5.556186 4.912686 5.324954 29 H 3.972345 5.623067 6.411713 5.657897 6.310752 30 H 2.859365 4.054427 4.969790 4.058651 4.632637 11 12 13 14 15 11 H 0.000000 12 H 1.770192 0.000000 13 C 2.180220 2.173456 0.000000 14 H 2.498705 2.522457 1.104957 0.000000 15 H 2.521298 3.088878 1.107286 1.770530 0.000000 16 C 3.489278 2.778152 1.535179 2.176682 2.173462 17 H 4.325426 3.825529 2.174125 2.569101 2.430049 18 H 3.870307 2.715749 2.180138 2.439234 3.080978 19 C 6.346499 5.459142 4.476006 5.083930 4.727935 20 H 7.199731 6.445868 5.324561 5.965258 5.401618 21 H 6.032483 5.273881 3.976431 4.418774 4.187041 22 C 7.058959 5.832700 5.315689 5.792014 5.822572 23 H 7.245496 5.990680 5.402144 5.672472 5.974463 24 H 8.085241 6.879979 6.347092 6.857423 6.778200 25 C 6.693680 5.239184 5.329100 5.853183 6.020453 26 H 5.995123 4.436291 4.709333 5.106332 5.541044 27 H 7.663971 6.122373 6.363829 6.822514 7.095460 28 C 6.401075 5.065917 5.373290 6.124926 5.962598 29 H 7.363178 6.010989 6.450927 7.210271 7.026640 30 H 5.664240 4.265393 4.953135 5.703392 5.632850 16 17 18 19 20 16 C 0.000000 17 H 1.109664 0.000000 18 H 1.110168 1.771684 0.000000 19 C 3.004577 2.648981 3.208035 0.000000 20 H 3.939431 3.443754 4.269144 1.102820 0.000000 21 H 2.579592 1.887024 2.825793 1.102765 1.767500 22 C 3.783279 3.645336 3.509128 1.577708 2.213395 23 H 3.910701 3.645951 3.445454 2.194160 2.854496 24 H 4.815021 4.601213 4.607933 2.181110 2.292343 25 C 3.918845 4.211644 3.441164 2.681997 3.461372 26 H 3.412301 3.853547 2.696198 3.082901 4.056614 27 H 4.970722 5.235640 4.389077 3.576832 4.206879 28 C 4.139966 4.641129 3.951753 3.161012 3.788870 29 H 5.239552 5.720646 5.028112 4.007452 4.453310 30 H 3.944050 4.677856 3.708299 3.809962 4.578250 21 22 23 24 25 21 H 0.000000 22 C 2.227436 0.000000 23 H 2.334510 1.102756 0.000000 24 H 2.957891 1.104688 1.773243 0.000000 25 C 3.366425 1.562834 2.172988 2.176871 0.000000 26 H 3.461548 2.175848 2.370011 3.050536 1.104881 27 H 4.267303 2.174932 2.572610 2.371973 1.101915 28 C 4.032608 2.683781 3.577897 3.090598 1.581652 29 H 4.965593 3.350976 4.259177 3.443487 2.232169 30 H 4.509931 3.470856 4.212854 4.067133 2.213963 26 27 28 29 30 26 H 0.000000 27 H 1.776395 0.000000 28 C 2.179621 2.198396 0.000000 29 H 2.973243 2.348101 1.100330 0.000000 30 H 2.288281 2.842465 1.102757 1.772867 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718576 1.097282 -0.798419 2 6 0 1.263210 1.116329 -0.577716 3 6 0 0.513269 0.003628 -0.435928 4 6 0 -0.877652 0.011286 -0.879564 5 1 0 -2.543143 1.229772 -1.490827 6 1 0 0.844583 2.026389 -1.006623 7 6 0 2.709172 1.205450 -0.198871 8 1 0 3.317029 1.217952 -1.129196 9 1 0 2.908979 2.172078 0.305160 10 6 0 3.162281 0.046566 0.702037 11 1 0 4.265348 0.010595 0.750924 12 1 0 2.810275 0.219809 1.737115 13 6 0 2.606850 -1.285413 0.182498 14 1 0 2.963603 -2.121399 0.810818 15 1 0 2.992111 -1.476545 -0.837857 16 6 0 1.072002 -1.264690 0.158254 17 1 0 0.697955 -2.147659 -0.400144 18 1 0 0.675214 -1.366862 1.190045 19 6 0 -1.728273 -1.225867 -0.930063 20 1 0 -2.309293 -1.324158 -1.862247 21 1 0 -1.139919 -2.152965 -0.827984 22 6 0 -2.701527 -1.030983 0.296299 23 1 0 -2.705949 -1.958723 0.892411 24 1 0 -3.722136 -0.903527 -0.106748 25 6 0 -2.407045 0.161547 1.262529 26 1 0 -1.605198 -0.149378 1.956163 27 1 0 -3.309440 0.343947 1.868030 28 6 0 -1.951819 1.527142 0.607133 29 1 0 -2.734012 2.295853 0.696483 30 1 0 -1.057363 1.911167 1.125346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7985736 0.6148801 0.5482420 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6171206527 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000094 0.000082 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669720464713E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0015 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 -0.000009246 -0.000048586 -0.000016069 2 6 -0.000003801 0.000000119 0.000043554 3 6 -0.000036085 -0.000049248 0.000099771 4 6 0.000153610 0.000092550 0.000016770 5 1 0.000001538 -0.000014470 -0.000010432 6 1 -0.000025733 0.000024109 -0.000087685 7 6 -0.000032865 0.000068008 -0.000035049 8 1 -0.000010593 -0.000042813 0.000024874 9 1 0.000029264 -0.000023260 0.000032498 10 6 0.000028236 0.000032007 -0.000012502 11 1 0.000051112 0.000005090 0.000000269 12 1 -0.000034769 0.000025487 -0.000044656 13 6 -0.000067415 -0.000051928 0.000069464 14 1 0.000002025 -0.000023788 -0.000022065 15 1 -0.000009811 0.000002456 -0.000013616 16 6 0.000029358 0.000010097 -0.000047388 17 1 0.000000279 -0.000013021 -0.000020231 18 1 0.000011676 0.000014327 0.000021393 19 6 -0.000087976 0.000020367 -0.000004377 20 1 0.000014552 -0.000013685 0.000016178 21 1 0.000018378 -0.000002159 -0.000006342 22 6 -0.000010541 -0.000022942 -0.000017784 23 1 -0.000000275 0.000007183 -0.000002345 24 1 0.000006349 -0.000000008 -0.000008926 25 6 -0.000042755 -0.000037949 -0.000003468 26 1 -0.000004796 -0.000006212 -0.000008746 27 1 0.000024184 -0.000012698 0.000009537 28 6 -0.000054053 0.000052840 0.000031742 29 1 0.000011831 0.000009296 0.000000058 30 1 0.000048322 -0.000001170 -0.000004427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153610 RMS 0.000036866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074251 RMS 0.000017645 Search for a local minimum. Step number 6 out of a maximum of 180 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= -4.37D-06 DEPred=-3.34D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.2380D-01 1.2185D-01 Trust test= 1.31D+00 RLast= 4.06D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00114 0.00323 0.00508 0.00577 0.00899 Eigenvalues --- 0.01276 0.01452 0.01579 0.01692 0.01800 Eigenvalues --- 0.02523 0.02648 0.02903 0.03126 0.03691 Eigenvalues --- 0.04120 0.04197 0.04706 0.04861 0.04981 Eigenvalues --- 0.05127 0.05243 0.05467 0.05728 0.05910 Eigenvalues --- 0.06061 0.06824 0.07279 0.07429 0.07515 Eigenvalues --- 0.07909 0.07980 0.07989 0.08177 0.09018 Eigenvalues --- 0.09108 0.09473 0.09525 0.09621 0.10943 Eigenvalues --- 0.11749 0.12198 0.12551 0.13641 0.16002 Eigenvalues --- 0.16519 0.18674 0.19114 0.19432 0.22109 Eigenvalues --- 0.22364 0.23138 0.24791 0.25111 0.26159 Eigenvalues --- 0.26345 0.27904 0.28341 0.29327 0.31102 Eigenvalues --- 0.31807 0.32117 0.32412 0.32616 0.32684 Eigenvalues --- 0.32803 0.32844 0.32863 0.33033 0.33098 Eigenvalues --- 0.33141 0.33242 0.33341 0.33364 0.33417 Eigenvalues --- 0.33614 0.33643 0.34756 0.34935 0.35387 Eigenvalues --- 0.37208 0.39648 0.50490 0.55170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.07167327D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25068 -0.18363 -0.15322 0.09309 -0.00692 Iteration 1 RMS(Cart)= 0.00171115 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60009 0.00002 -0.00006 0.00009 0.00003 2.60012 R2 2.05007 0.00001 0.00004 0.00003 0.00008 2.05014 R3 2.81230 -0.00001 -0.00008 0.00012 0.00004 2.81234 R4 2.54981 0.00001 0.00004 0.00002 0.00006 2.54988 R5 2.05921 0.00002 -0.00002 0.00009 0.00006 2.05927 R6 2.82972 0.00000 0.00000 -0.00003 -0.00004 2.82968 R7 2.75896 0.00007 0.00008 0.00016 0.00024 2.75919 R8 2.84958 -0.00002 0.00001 -0.00009 -0.00008 2.84950 R9 2.83878 -0.00005 -0.00005 -0.00013 -0.00018 2.83860 R10 2.10019 -0.00002 -0.00005 -0.00004 -0.00010 2.10009 R11 2.09439 0.00003 0.00002 0.00008 0.00010 2.09449 R12 2.90302 -0.00003 0.00000 -0.00009 -0.00009 2.90293 R13 2.08765 -0.00005 0.00048 -0.00034 0.00014 2.08778 R14 2.09181 -0.00006 0.00014 -0.00018 -0.00004 2.09177 R15 2.89849 -0.00007 0.00006 -0.00026 -0.00019 2.89830 R16 2.08807 -0.00003 -0.00009 -0.00006 -0.00015 2.08791 R17 2.09247 0.00002 0.00011 0.00000 0.00011 2.09258 R18 2.90107 0.00005 -0.00001 0.00012 0.00012 2.90119 R19 2.09696 0.00000 -0.00042 0.00016 -0.00025 2.09671 R20 2.09791 0.00002 0.00004 0.00002 0.00006 2.09797 R21 2.08403 -0.00001 -0.00018 0.00004 -0.00014 2.08389 R22 2.08392 -0.00001 -0.00009 0.00002 -0.00007 2.08386 R23 2.98144 0.00000 0.00004 -0.00011 -0.00007 2.98137 R24 2.08391 0.00000 -0.00006 0.00000 -0.00006 2.08385 R25 2.08756 0.00001 0.00005 0.00001 0.00007 2.08762 R26 2.95333 0.00002 0.00003 -0.00001 0.00002 2.95334 R27 2.08792 0.00000 -0.00045 0.00015 -0.00030 2.08762 R28 2.08232 0.00003 0.00006 0.00007 0.00013 2.08245 R29 2.98889 -0.00006 -0.00005 -0.00014 -0.00019 2.98870 R30 2.07932 0.00000 0.00022 -0.00006 0.00016 2.07948 R31 2.08391 -0.00004 0.00017 -0.00015 0.00001 2.08392 A1 2.12151 0.00000 0.00000 0.00005 0.00004 2.12155 A2 1.96002 -0.00001 0.00014 -0.00015 -0.00001 1.96001 A3 2.03578 0.00000 -0.00009 0.00010 0.00001 2.03579 A4 2.11361 0.00001 -0.00009 0.00004 -0.00006 2.11356 A5 2.16421 0.00000 0.00015 0.00014 0.00030 2.16451 A6 2.00517 -0.00001 -0.00006 -0.00018 -0.00025 2.00493 A7 2.08662 0.00001 -0.00015 0.00007 -0.00008 2.08654 A8 2.12831 -0.00001 -0.00009 -0.00005 -0.00011 2.12819 A9 2.06821 0.00000 0.00023 -0.00003 0.00019 2.06839 A10 2.17546 -0.00004 -0.00056 -0.00005 -0.00060 2.17486 A11 1.88171 0.00003 0.00027 0.00011 0.00038 1.88209 A12 2.14761 0.00001 -0.00008 0.00000 -0.00008 2.14753 A13 1.89339 0.00002 0.00020 0.00027 0.00046 1.89386 A14 1.91883 -0.00002 -0.00018 -0.00044 -0.00062 1.91822 A15 1.96957 0.00000 -0.00001 0.00022 0.00022 1.96979 A16 1.84655 0.00000 0.00001 -0.00003 -0.00001 1.84654 A17 1.91567 -0.00001 0.00000 0.00019 0.00019 1.91586 A18 1.91566 0.00001 -0.00002 -0.00023 -0.00026 1.91540 A19 1.92306 -0.00001 0.00012 -0.00017 -0.00006 1.92300 A20 1.91401 0.00001 0.00002 0.00011 0.00013 1.91415 A21 1.92800 0.00001 -0.00012 0.00033 0.00022 1.92822 A22 1.85588 0.00000 -0.00001 -0.00014 -0.00015 1.85573 A23 1.92654 0.00000 -0.00016 -0.00008 -0.00024 1.92630 A24 1.91505 -0.00001 0.00015 -0.00006 0.00009 1.91514 A25 1.92569 0.00000 0.00017 -0.00005 0.00011 1.92580 A26 1.91350 -0.00001 -0.00025 0.00003 -0.00022 1.91328 A27 1.93443 0.00000 -0.00005 -0.00003 -0.00006 1.93437 A28 1.85570 0.00000 0.00000 0.00000 0.00001 1.85571 A29 1.91983 0.00000 0.00009 0.00011 0.00019 1.92002 A30 1.91308 0.00001 0.00004 -0.00006 -0.00002 1.91305 A31 1.96929 -0.00001 -0.00013 -0.00022 -0.00033 1.96896 A32 1.92419 -0.00001 0.00005 -0.00012 -0.00007 1.92412 A33 1.88725 0.00001 0.00012 0.00014 0.00025 1.88750 A34 1.91157 0.00001 0.00012 0.00006 0.00017 1.91173 A35 1.91922 -0.00001 -0.00007 0.00012 0.00005 1.91927 A36 1.84832 0.00000 -0.00009 0.00004 -0.00004 1.84828 A37 1.98247 0.00001 0.00006 0.00006 0.00012 1.98259 A38 1.96833 0.00002 -0.00009 0.00023 0.00014 1.96847 A39 1.79409 -0.00003 -0.00015 -0.00021 -0.00036 1.79373 A40 1.85918 0.00000 0.00006 0.00009 0.00015 1.85933 A41 1.92095 -0.00001 0.00008 -0.00021 -0.00013 1.92083 A42 1.94015 0.00001 0.00004 0.00001 0.00005 1.94020 A43 1.89520 -0.00001 0.00008 -0.00013 -0.00006 1.89514 A44 1.87610 -0.00001 -0.00007 0.00002 -0.00005 1.87604 A45 2.04721 0.00002 0.00008 0.00002 0.00010 2.04730 A46 1.86564 0.00000 -0.00023 0.00011 -0.00012 1.86552 A47 1.88441 0.00000 0.00006 -0.00002 0.00004 1.88445 A48 1.88769 0.00000 0.00005 0.00002 0.00007 1.88776 A49 1.88615 0.00000 0.00004 0.00004 0.00008 1.88623 A50 1.88781 0.00001 -0.00006 0.00000 -0.00006 1.88775 A51 2.04526 -0.00001 -0.00005 -0.00009 -0.00014 2.04512 A52 1.87123 0.00000 0.00004 0.00008 0.00012 1.87136 A53 1.86945 0.00000 0.00021 -0.00007 0.00014 1.86959 A54 1.89703 0.00000 -0.00017 0.00005 -0.00012 1.89691 A55 1.75899 0.00001 0.00011 0.00001 0.00013 1.75911 A56 1.97132 -0.00001 -0.00018 0.00000 -0.00018 1.97114 A57 2.00126 0.00002 0.00008 0.00019 0.00027 2.00152 A58 1.94436 0.00000 -0.00007 -0.00011 -0.00018 1.94418 A59 1.91707 -0.00001 0.00012 -0.00005 0.00007 1.91714 A60 1.87041 0.00000 -0.00004 -0.00006 -0.00010 1.87031 D1 2.65970 0.00000 0.00058 -0.00010 0.00048 2.66018 D2 -0.88886 0.00001 -0.00031 0.00006 -0.00025 -0.88911 D3 -1.09021 -0.00001 0.00063 -0.00008 0.00055 -1.08966 D4 1.64442 0.00000 -0.00026 0.00008 -0.00018 1.64424 D5 -0.91791 0.00002 0.00053 0.00039 0.00092 -0.91699 D6 -2.99399 0.00002 0.00063 0.00051 0.00113 -2.99286 D7 1.13949 0.00002 0.00078 0.00042 0.00120 1.14069 D8 1.64749 0.00001 0.00060 0.00039 0.00100 1.64848 D9 -0.42860 0.00001 0.00070 0.00051 0.00122 -0.42738 D10 -2.57830 0.00001 0.00085 0.00043 0.00128 -2.57702 D11 0.01387 -0.00003 -0.00165 -0.00070 -0.00235 0.01152 D12 -3.13880 -0.00004 -0.00176 -0.00156 -0.00332 3.14106 D13 -3.10564 -0.00001 -0.00184 -0.00023 -0.00208 -3.10771 D14 0.02488 -0.00003 -0.00195 -0.00109 -0.00304 0.02183 D15 1.85962 0.00002 0.00177 0.00287 0.00464 1.86426 D16 -2.41196 0.00002 0.00180 0.00275 0.00455 -2.40741 D17 -0.26702 0.00002 0.00163 0.00229 0.00392 -0.26310 D18 -1.26113 0.00004 0.00159 0.00331 0.00490 -1.25623 D19 0.75048 0.00003 0.00162 0.00319 0.00481 0.75529 D20 2.89542 0.00004 0.00146 0.00273 0.00419 2.89960 D21 -0.61285 0.00001 -0.00021 -0.00010 -0.00030 -0.61315 D22 2.99505 0.00000 0.00077 -0.00031 0.00046 2.99551 D23 2.53944 0.00002 -0.00010 0.00073 0.00063 2.54007 D24 -0.13584 0.00001 0.00088 0.00052 0.00139 -0.13445 D25 -0.29553 0.00002 0.00096 -0.00053 0.00043 -0.29510 D26 -2.43892 0.00002 0.00087 -0.00036 0.00050 -2.43842 D27 1.83111 0.00002 0.00088 -0.00043 0.00045 1.83156 D28 2.83510 0.00001 0.00085 -0.00137 -0.00053 2.83457 D29 0.69171 0.00000 0.00076 -0.00121 -0.00046 0.69125 D30 -1.32145 0.00000 0.00077 -0.00127 -0.00050 -1.32196 D31 1.19008 -0.00002 -0.00003 -0.00051 -0.00053 1.18954 D32 -2.97557 0.00001 0.00003 -0.00016 -0.00013 -2.97570 D33 -0.88479 0.00001 -0.00006 -0.00016 -0.00022 -0.88501 D34 -2.35052 -0.00002 -0.00104 -0.00036 -0.00140 -2.35192 D35 -0.23298 0.00000 -0.00098 -0.00001 -0.00099 -0.23398 D36 1.85780 0.00000 -0.00107 -0.00001 -0.00109 1.85671 D37 2.89824 0.00001 -0.00069 -0.00174 -0.00243 2.89581 D38 -1.34788 0.00000 -0.00061 -0.00195 -0.00257 -1.35044 D39 0.76499 0.00001 -0.00048 -0.00175 -0.00223 0.76276 D40 0.78421 -0.00001 -0.00093 -0.00237 -0.00330 0.78091 D41 2.82128 -0.00001 -0.00086 -0.00258 -0.00344 2.81783 D42 -1.34904 -0.00001 -0.00073 -0.00238 -0.00311 -1.35215 D43 -1.23824 -0.00001 -0.00094 -0.00232 -0.00326 -1.24149 D44 0.79883 -0.00001 -0.00086 -0.00253 -0.00339 0.79543 D45 2.91169 -0.00001 -0.00074 -0.00232 -0.00306 2.90864 D46 3.10627 -0.00001 -0.00060 0.00018 -0.00043 3.10584 D47 1.06819 -0.00001 -0.00056 0.00019 -0.00037 1.06782 D48 -1.04603 -0.00001 -0.00041 0.00026 -0.00015 -1.04618 D49 0.97507 -0.00001 -0.00057 0.00023 -0.00034 0.97473 D50 -1.06302 0.00000 -0.00052 0.00024 -0.00028 -1.06330 D51 3.10595 -0.00001 -0.00037 0.00031 -0.00007 3.10588 D52 -1.06466 0.00000 -0.00055 0.00049 -0.00006 -1.06473 D53 -3.10275 0.00001 -0.00051 0.00050 -0.00001 -3.10275 D54 1.06622 0.00000 -0.00036 0.00057 0.00021 1.06643 D55 0.79895 0.00000 0.00021 0.00085 0.00106 0.80001 D56 2.94937 -0.00001 0.00027 0.00059 0.00086 2.95023 D57 -1.30955 -0.00001 0.00019 0.00074 0.00093 -1.30862 D58 2.93326 0.00000 0.00045 0.00084 0.00129 2.93455 D59 -1.19951 -0.00001 0.00051 0.00058 0.00109 -1.19842 D60 0.82476 -0.00001 0.00043 0.00073 0.00116 0.82592 D61 -1.31551 0.00000 0.00053 0.00087 0.00139 -1.31412 D62 0.83491 -0.00001 0.00059 0.00061 0.00119 0.83610 D63 2.85917 0.00000 0.00051 0.00076 0.00126 2.86043 D64 -2.28633 -0.00001 -0.00017 -0.00010 -0.00027 -2.28660 D65 1.98443 -0.00001 0.00009 -0.00017 -0.00008 1.98435 D66 -0.14533 -0.00001 0.00003 -0.00023 -0.00020 -0.14553 D67 1.87948 0.00000 -0.00020 0.00005 -0.00015 1.87933 D68 -0.13295 0.00001 0.00007 -0.00002 0.00004 -0.13291 D69 -2.26270 0.00000 0.00000 -0.00008 -0.00008 -2.26278 D70 -0.17613 0.00000 -0.00035 0.00006 -0.00029 -0.17642 D71 -2.18857 0.00001 -0.00009 -0.00001 -0.00010 -2.18866 D72 1.96487 0.00000 -0.00015 -0.00007 -0.00022 1.96465 D73 -1.40828 0.00001 -0.00015 0.00070 0.00055 -1.40772 D74 2.85447 0.00000 -0.00019 0.00059 0.00040 2.85487 D75 0.70409 0.00001 0.00013 0.00058 0.00071 0.70480 D76 0.73824 0.00000 0.00006 0.00052 0.00058 0.73882 D77 -1.28220 0.00000 0.00002 0.00040 0.00043 -1.28177 D78 2.85061 0.00000 0.00034 0.00040 0.00074 2.85135 D79 2.75115 0.00001 -0.00015 0.00065 0.00050 2.75165 D80 0.73071 0.00000 -0.00019 0.00053 0.00034 0.73106 D81 -1.41966 0.00000 0.00013 0.00052 0.00065 -1.41901 D82 -0.17646 0.00001 -0.00034 -0.00044 -0.00078 -0.17724 D83 1.91904 0.00000 -0.00052 -0.00048 -0.00100 1.91804 D84 -2.29447 -0.00001 -0.00054 -0.00065 -0.00118 -2.29566 D85 1.94462 0.00001 -0.00015 -0.00050 -0.00065 1.94397 D86 -2.24306 0.00000 -0.00033 -0.00054 -0.00087 -2.24394 D87 -0.17339 -0.00001 -0.00035 -0.00071 -0.00106 -0.17445 D88 -2.32212 0.00001 -0.00007 -0.00042 -0.00050 -2.32261 D89 -0.22662 0.00000 -0.00025 -0.00046 -0.00071 -0.22733 D90 1.84306 -0.00001 -0.00028 -0.00063 -0.00090 1.84215 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.008903 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-7.728811D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690816 -0.962579 -0.961351 2 6 0 -1.290955 -0.947786 -0.747033 3 6 0 -0.514370 0.098989 -0.397911 4 6 0 0.877883 0.140398 -0.835875 5 1 0 2.515072 -0.983117 -1.666448 6 1 0 -0.893639 -1.769540 -1.342307 7 6 0 -2.739602 -1.072282 -0.389078 8 1 0 -3.345424 -0.897734 -1.304255 9 1 0 -2.962365 -2.111085 -0.073298 10 6 0 -3.168471 -0.091647 0.712842 11 1 0 -4.270623 -0.038068 0.767518 12 1 0 -2.825856 -0.464233 1.697249 13 6 0 -2.578647 1.299892 0.452064 14 1 0 -2.918201 2.012060 1.225542 15 1 0 -2.954352 1.687840 -0.514658 16 6 0 -1.044589 1.246241 0.424536 17 1 0 -0.646503 2.208800 0.042354 18 1 0 -0.650302 1.142624 1.457174 19 6 0 1.759085 1.342857 -0.651627 20 1 0 2.347318 1.600514 -1.548089 21 1 0 1.193535 2.248628 -0.376407 22 6 0 2.720713 0.894952 0.516148 23 1 0 2.745379 1.693030 1.276717 24 1 0 3.739912 0.819885 0.096612 25 6 0 2.391436 -0.450632 1.239652 26 1 0 1.593799 -0.256066 1.978791 27 1 0 3.285797 -0.766880 1.800433 28 6 0 1.906469 -1.655893 0.337736 29 1 0 2.669527 -2.446689 0.280331 30 1 0 1.000552 -2.108924 0.773818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989500 0.000000 3 C 2.511421 1.349336 0.000000 4 C 1.375922 2.428146 1.460101 0.000000 5 H 1.084888 3.915663 3.457985 2.152330 0.000000 6 H 2.734176 1.089721 2.127705 2.653794 3.513238 7 C 4.468572 1.497401 2.514679 3.841408 5.408440 8 H 5.048316 2.129283 3.135248 4.374176 5.872299 9 H 4.874402 2.144946 3.313982 4.516437 5.814874 10 C 5.212880 2.527702 2.883464 4.338819 6.225625 11 H 6.275545 3.464084 3.935283 5.395353 7.270693 12 H 5.264677 2.926475 3.170154 4.527690 6.333183 13 C 5.034365 2.854477 2.534929 3.866628 5.970444 14 H 5.905423 3.911479 3.474744 4.707740 6.845082 15 H 5.366735 3.125286 2.914034 4.145333 6.194775 16 C 3.779154 2.499405 1.507892 2.550965 4.691848 17 H 4.065480 3.316999 2.159304 2.715387 4.806651 18 H 3.970136 3.104638 2.132837 2.932215 4.929035 19 C 2.327149 3.815611 2.603878 1.502123 2.647929 20 H 2.710111 4.513597 3.430269 2.190531 2.591775 21 H 3.301711 4.065355 2.745605 2.180683 3.722209 22 C 2.587298 4.591817 3.454681 2.406936 2.886720 23 H 3.629506 5.230819 3.996412 3.218890 3.984598 24 H 2.914663 5.398706 4.343174 3.085846 2.803467 25 C 2.365877 4.213560 3.380445 2.635901 2.957066 26 H 3.025393 4.028696 3.196741 2.931222 3.829505 27 H 3.195265 5.241085 4.474787 3.683928 3.558095 28 C 1.488226 3.449878 3.079163 2.379498 2.199949 29 H 2.168463 4.357477 4.132516 3.339000 2.440460 30 H 2.191206 2.985337 2.922810 2.768684 3.084819 6 7 8 9 10 6 H 0.000000 7 C 2.191437 0.000000 8 H 2.602450 1.111322 0.000000 9 H 2.450850 1.108355 1.770371 0.000000 10 C 3.494828 1.536165 2.179397 2.176839 0.000000 11 H 4.342048 2.179757 2.426368 2.591508 1.104808 12 H 3.830951 2.174839 3.076833 2.421899 1.106916 13 C 3.934518 2.522031 2.915847 3.472465 1.533714 14 H 4.999320 3.485981 3.879342 4.323108 2.179697 15 H 4.109138 2.771311 2.731592 3.824486 2.172367 16 C 3.498493 2.985061 3.588759 3.898377 2.526646 17 H 4.219662 3.915698 4.329905 4.902856 3.478783 18 H 4.046851 3.560847 4.364887 4.274881 2.901488 19 C 4.147408 5.112731 5.612681 5.878458 5.310404 20 H 4.680108 5.862073 6.221576 6.644073 6.196705 21 H 4.629787 5.147637 5.600236 6.030794 5.068574 22 C 4.859723 5.874051 6.582219 6.456088 5.974492 23 H 5.664903 6.364499 7.104320 6.990863 6.202955 24 H 5.499582 6.767592 7.423923 7.317101 6.995455 25 C 4.381524 5.419111 6.291497 5.757094 5.596335 26 H 4.416745 5.005135 5.965404 5.330177 4.930403 27 H 5.324455 6.418151 7.323203 6.660126 6.579998 28 C 3.267424 4.738653 5.554577 4.907310 5.323776 29 H 3.973366 5.621013 6.410134 5.652954 6.309954 30 H 2.860267 4.051630 4.967180 4.052446 4.631833 11 12 13 14 15 11 H 0.000000 12 H 1.770133 0.000000 13 C 2.180008 2.173416 0.000000 14 H 2.498371 2.522511 1.104875 0.000000 15 H 2.520973 3.088764 1.107343 1.770515 0.000000 16 C 3.489181 2.778206 1.535243 2.176812 2.173544 17 H 4.325335 3.825357 2.174202 2.568901 2.430602 18 H 3.869934 2.715264 2.180251 2.439864 3.081239 19 C 6.346520 5.459347 4.476148 5.084152 4.728030 20 H 7.200287 6.446481 5.325046 5.965576 5.402158 21 H 6.032791 5.274008 3.976911 4.419115 4.187907 22 C 7.057796 5.831535 5.315195 5.792108 5.822164 23 H 7.244327 5.989097 5.401839 5.672789 5.974612 24 H 8.084236 6.878975 6.346727 6.857568 6.777918 25 C 6.691499 5.237339 5.327885 5.852974 6.018980 26 H 5.992174 4.433503 4.707569 5.105872 5.539110 27 H 7.661434 6.120012 6.362496 6.822214 7.093995 28 C 6.399886 5.065888 5.372709 6.125318 5.961100 29 H 7.362370 6.011407 6.450558 7.210865 7.025266 30 H 5.663371 4.266044 4.953203 5.704664 5.631772 16 17 18 19 20 16 C 0.000000 17 H 1.109529 0.000000 18 H 1.110198 1.771571 0.000000 19 C 3.004671 2.649212 3.208159 0.000000 20 H 3.939771 3.444196 4.269309 1.102746 0.000000 21 H 2.579823 1.887508 2.825774 1.102730 1.767514 22 C 3.782762 3.645383 3.508648 1.577671 2.213213 23 H 3.910203 3.646168 3.444729 2.194062 2.854215 24 H 4.814641 4.601377 4.607523 2.181063 2.292104 25 C 3.917915 4.211315 3.440633 2.682053 3.461307 26 H 3.410825 3.852831 2.695257 3.082689 4.056299 27 H 4.969708 5.235313 4.388270 3.576932 4.206887 28 C 4.139886 4.641203 3.952457 3.161180 3.788782 29 H 5.239579 5.720687 5.028856 4.007257 4.452728 30 H 3.944836 4.678736 3.710102 3.810782 4.578751 21 22 23 24 25 21 H 0.000000 22 C 2.227412 0.000000 23 H 2.334465 1.102725 0.000000 24 H 2.957886 1.104723 1.773168 0.000000 25 C 3.366395 1.562843 2.173001 2.176957 0.000000 26 H 3.461309 2.175799 2.370236 3.050585 1.104720 27 H 4.267257 2.174947 2.572448 2.372140 1.101984 28 C 4.032810 2.683586 3.577812 3.090167 1.581550 29 H 4.965466 3.350342 4.258616 3.442380 2.232011 30 H 4.510933 3.471111 4.213333 4.067016 2.213931 26 27 28 29 30 26 H 0.000000 27 H 1.776401 0.000000 28 C 2.179527 2.198266 0.000000 29 H 2.973345 2.347819 1.100414 0.000000 30 H 2.288445 2.842070 1.102765 1.772877 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718565 1.096675 -0.799378 2 6 0 1.262734 1.115524 -0.578898 3 6 0 0.512797 0.002900 -0.436174 4 6 0 -0.878174 0.010216 -0.880070 5 1 0 -2.543390 1.229094 -1.491557 6 1 0 0.844672 2.024504 -1.010721 7 6 0 2.707961 1.206230 -0.197718 8 1 0 3.317565 1.221962 -1.126789 9 1 0 2.904744 2.172277 0.308722 10 6 0 3.161774 0.046737 0.701967 11 1 0 4.264947 0.011084 0.750311 12 1 0 2.810359 0.218930 1.737399 13 6 0 2.606915 -1.285057 0.181645 14 1 0 2.964563 -2.121388 0.808852 15 1 0 2.991803 -1.474841 -0.839165 16 6 0 1.071982 -1.265112 0.158128 17 1 0 0.697990 -2.148142 -0.399942 18 1 0 0.675678 -1.367353 1.190131 19 6 0 -1.728864 -1.226839 -0.929001 20 1 0 -2.310847 -1.325735 -1.860432 21 1 0 -1.140656 -2.153952 -0.826597 22 6 0 -2.700904 -1.030483 0.298039 23 1 0 -2.705213 -1.957735 0.894853 24 1 0 -3.721851 -0.903054 -0.104256 25 6 0 -2.405154 0.162716 1.263070 26 1 0 -1.602561 -0.147632 1.955844 27 1 0 -3.306915 0.345641 1.869481 28 6 0 -1.950962 1.527719 0.605973 29 1 0 -2.733636 2.296095 0.695031 30 1 0 -1.056497 1.912886 1.123341 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7981621 0.6151116 0.5484164 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6334722746 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 -0.000087 -0.000015 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669710053375E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0015 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 0.000021227 -0.000025077 -0.000048623 2 6 0.000035137 0.000035558 0.000002382 3 6 -0.000034502 -0.000055838 -0.000008023 4 6 0.000024735 0.000029634 0.000039466 5 1 -0.000020749 -0.000011700 0.000006068 6 1 -0.000004261 0.000000668 -0.000027043 7 6 -0.000017091 0.000030983 -0.000019980 8 1 0.000002796 -0.000023410 0.000017807 9 1 0.000006935 -0.000032705 0.000019075 10 6 -0.000055898 0.000027955 0.000018118 11 1 0.000067243 -0.000010246 0.000001548 12 1 -0.000018706 0.000020869 -0.000041459 13 6 -0.000015048 -0.000021327 0.000005938 14 1 0.000005762 -0.000003817 0.000005060 15 1 0.000007780 0.000014240 0.000001465 16 6 0.000003069 -0.000051395 0.000037989 17 1 0.000010000 0.000042627 -0.000040862 18 1 -0.000001461 0.000012994 0.000005758 19 6 -0.000086934 -0.000009463 0.000012707 20 1 0.000020590 0.000001738 -0.000022155 21 1 0.000010198 0.000009001 -0.000009870 22 6 0.000049332 0.000003338 0.000016286 23 1 -0.000001693 0.000015608 0.000018249 24 1 -0.000006006 -0.000011867 -0.000001678 25 6 0.000063587 -0.000030083 -0.000036556 26 1 -0.000055773 0.000007902 0.000042520 27 1 0.000000427 0.000003744 0.000008820 28 6 -0.000042469 -0.000005374 0.000023490 29 1 -0.000016620 0.000022322 -0.000006709 30 1 0.000048392 0.000013120 -0.000019788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086934 RMS 0.000027685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070110 RMS 0.000013872 Search for a local minimum. Step number 7 out of a maximum of 180 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 7 DE= -1.04D-06 DEPred=-7.73D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.2380D-01 4.9849D-02 Trust test= 1.35D+00 RLast= 1.66D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00315 0.00408 0.00544 0.00805 Eigenvalues --- 0.01286 0.01465 0.01606 0.01650 0.01798 Eigenvalues --- 0.02511 0.02666 0.02931 0.03205 0.03696 Eigenvalues --- 0.04152 0.04220 0.04726 0.04861 0.04996 Eigenvalues --- 0.05100 0.05242 0.05474 0.05726 0.05916 Eigenvalues --- 0.06054 0.06833 0.07291 0.07437 0.07497 Eigenvalues --- 0.07908 0.07976 0.07988 0.08234 0.09025 Eigenvalues --- 0.09121 0.09481 0.09525 0.09649 0.10941 Eigenvalues --- 0.11728 0.12213 0.12557 0.13627 0.15998 Eigenvalues --- 0.16453 0.18683 0.19123 0.19641 0.22114 Eigenvalues --- 0.22520 0.23172 0.24808 0.25145 0.26331 Eigenvalues --- 0.26549 0.27997 0.28349 0.29394 0.31126 Eigenvalues --- 0.32057 0.32233 0.32464 0.32679 0.32747 Eigenvalues --- 0.32811 0.32845 0.33023 0.33098 0.33140 Eigenvalues --- 0.33191 0.33255 0.33352 0.33409 0.33536 Eigenvalues --- 0.33642 0.33875 0.34904 0.35316 0.35675 Eigenvalues --- 0.37517 0.39873 0.50484 0.55801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.91355877D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63085 -0.64504 -0.10411 0.15684 -0.03855 Iteration 1 RMS(Cart)= 0.00140249 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60012 0.00001 0.00010 -0.00008 0.00002 2.60014 R2 2.05014 -0.00002 0.00004 -0.00010 -0.00006 2.05009 R3 2.81234 0.00000 0.00015 -0.00014 0.00001 2.81235 R4 2.54988 -0.00003 0.00003 -0.00010 -0.00007 2.54981 R5 2.05927 0.00001 0.00005 0.00002 0.00007 2.05934 R6 2.82968 0.00002 -0.00003 0.00008 0.00005 2.82973 R7 2.75919 0.00000 0.00018 -0.00013 0.00005 2.75924 R8 2.84950 0.00000 -0.00004 0.00000 -0.00004 2.84946 R9 2.83860 -0.00001 -0.00002 -0.00007 -0.00010 2.83850 R10 2.10009 -0.00002 -0.00005 -0.00007 -0.00012 2.09997 R11 2.09449 0.00003 0.00005 0.00013 0.00018 2.09467 R12 2.90293 0.00001 -0.00008 0.00017 0.00009 2.90302 R13 2.08778 -0.00007 -0.00015 0.00003 -0.00012 2.08766 R14 2.09177 -0.00005 -0.00014 0.00003 -0.00011 2.09165 R15 2.89830 -0.00002 -0.00014 0.00008 -0.00006 2.89824 R16 2.08791 0.00000 -0.00007 0.00004 -0.00004 2.08788 R17 2.09258 0.00000 0.00004 0.00000 0.00004 2.09261 R18 2.90119 0.00000 0.00008 -0.00006 0.00002 2.90120 R19 2.09671 0.00005 0.00001 0.00010 0.00011 2.09681 R20 2.09797 0.00000 0.00005 -0.00006 -0.00001 2.09796 R21 2.08389 0.00003 0.00000 0.00007 0.00007 2.08395 R22 2.08386 0.00000 -0.00001 -0.00003 -0.00004 2.08382 R23 2.98137 0.00005 0.00006 0.00017 0.00023 2.98160 R24 2.08385 0.00002 0.00000 0.00006 0.00006 2.08391 R25 2.08762 0.00000 0.00003 -0.00003 0.00000 2.08762 R26 2.95334 0.00001 0.00003 0.00000 0.00003 2.95337 R27 2.08762 0.00007 0.00001 0.00011 0.00012 2.08774 R28 2.08245 0.00000 0.00009 -0.00005 0.00004 2.08249 R29 2.98870 0.00000 0.00002 -0.00002 -0.00001 2.98869 R30 2.07948 -0.00003 0.00002 -0.00004 -0.00002 2.07946 R31 2.08392 -0.00005 -0.00007 -0.00008 -0.00016 2.08377 A1 2.12155 0.00001 0.00003 0.00007 0.00010 2.12165 A2 1.96001 -0.00001 -0.00003 -0.00007 -0.00010 1.95991 A3 2.03579 0.00000 0.00002 0.00001 0.00003 2.03581 A4 2.11356 0.00001 0.00001 -0.00004 -0.00002 2.11354 A5 2.16451 -0.00001 0.00012 0.00004 0.00016 2.16466 A6 2.00493 0.00000 -0.00013 0.00000 -0.00013 2.00479 A7 2.08654 0.00001 0.00000 0.00000 0.00001 2.08654 A8 2.12819 0.00001 0.00002 0.00002 0.00003 2.12822 A9 2.06839 -0.00003 -0.00002 -0.00002 -0.00004 2.06836 A10 2.17486 0.00000 -0.00021 0.00000 -0.00021 2.17465 A11 1.88209 0.00001 0.00017 0.00004 0.00021 1.88231 A12 2.14753 0.00000 -0.00001 0.00001 0.00000 2.14753 A13 1.89386 0.00001 0.00027 -0.00003 0.00025 1.89410 A14 1.91822 -0.00001 -0.00033 -0.00009 -0.00042 1.91780 A15 1.96979 0.00000 0.00007 0.00019 0.00026 1.97005 A16 1.84654 0.00000 -0.00002 -0.00005 -0.00006 1.84648 A17 1.91586 0.00000 0.00015 -0.00002 0.00013 1.91599 A18 1.91540 0.00001 -0.00014 -0.00003 -0.00017 1.91523 A19 1.92300 0.00000 -0.00007 0.00004 -0.00003 1.92297 A20 1.91415 0.00000 0.00004 -0.00010 -0.00006 1.91409 A21 1.92822 0.00001 0.00021 0.00015 0.00036 1.92858 A22 1.85573 0.00000 -0.00012 -0.00003 -0.00015 1.85557 A23 1.92630 0.00001 -0.00006 0.00006 0.00001 1.92631 A24 1.91514 -0.00001 -0.00002 -0.00013 -0.00015 1.91499 A25 1.92580 0.00000 0.00000 -0.00002 -0.00002 1.92579 A26 1.91328 0.00001 -0.00001 0.00011 0.00010 1.91337 A27 1.93437 -0.00001 0.00005 0.00001 0.00006 1.93443 A28 1.85571 0.00000 -0.00001 0.00001 -0.00001 1.85570 A29 1.92002 0.00000 0.00003 -0.00008 -0.00004 1.91997 A30 1.91305 0.00000 -0.00005 -0.00004 -0.00009 1.91296 A31 1.96896 0.00000 -0.00007 -0.00008 -0.00016 1.96880 A32 1.92412 0.00000 -0.00019 -0.00003 -0.00021 1.92390 A33 1.88750 0.00001 0.00019 0.00017 0.00036 1.88786 A34 1.91173 -0.00001 -0.00002 -0.00013 -0.00015 1.91159 A35 1.91927 0.00000 0.00005 0.00005 0.00011 1.91937 A36 1.84828 0.00000 0.00004 0.00003 0.00007 1.84835 A37 1.98259 -0.00001 0.00002 -0.00007 -0.00005 1.98254 A38 1.96847 0.00001 0.00021 -0.00002 0.00019 1.96866 A39 1.79373 0.00001 -0.00013 0.00004 -0.00009 1.79364 A40 1.85933 0.00000 0.00003 -0.00004 -0.00002 1.85932 A41 1.92083 -0.00001 -0.00017 0.00003 -0.00014 1.92069 A42 1.94020 0.00000 0.00003 0.00006 0.00009 1.94030 A43 1.89514 0.00000 -0.00004 0.00013 0.00009 1.89523 A44 1.87604 0.00001 0.00001 -0.00004 -0.00003 1.87602 A45 2.04730 -0.00001 0.00004 -0.00015 -0.00012 2.04719 A46 1.86552 0.00000 0.00000 0.00007 0.00007 1.86559 A47 1.88445 0.00000 0.00000 0.00009 0.00008 1.88453 A48 1.88776 0.00000 -0.00001 -0.00008 -0.00008 1.88768 A49 1.88623 0.00001 0.00000 0.00000 0.00000 1.88622 A50 1.88775 0.00000 -0.00002 0.00006 0.00004 1.88779 A51 2.04512 -0.00001 -0.00009 0.00000 -0.00008 2.04504 A52 1.87136 0.00000 0.00005 -0.00003 0.00002 1.87137 A53 1.86959 0.00000 0.00002 -0.00008 -0.00006 1.86953 A54 1.89691 0.00001 0.00005 0.00005 0.00010 1.89701 A55 1.75911 0.00002 0.00013 0.00013 0.00026 1.75937 A56 1.97114 -0.00001 -0.00009 -0.00017 -0.00025 1.97089 A57 2.00152 0.00000 0.00016 -0.00005 0.00011 2.00163 A58 1.94418 0.00000 -0.00010 0.00003 -0.00006 1.94412 A59 1.91714 -0.00001 0.00000 0.00005 0.00005 1.91719 A60 1.87031 0.00000 -0.00010 0.00002 -0.00008 1.87023 D1 2.66018 -0.00001 -0.00011 -0.00017 -0.00027 2.65991 D2 -0.88911 0.00000 -0.00020 -0.00005 -0.00025 -0.88935 D3 -1.08966 -0.00001 -0.00008 -0.00015 -0.00023 -1.08989 D4 1.64424 -0.00001 -0.00017 -0.00003 -0.00020 1.64404 D5 -0.91699 0.00000 0.00054 0.00017 0.00071 -0.91628 D6 -2.99286 0.00000 0.00062 0.00013 0.00075 -2.99211 D7 1.14069 0.00001 0.00070 0.00028 0.00098 1.14167 D8 1.64848 0.00000 0.00057 0.00021 0.00078 1.64926 D9 -0.42738 0.00000 0.00065 0.00017 0.00082 -0.42657 D10 -2.57702 0.00001 0.00073 0.00032 0.00105 -2.57597 D11 0.01152 0.00000 -0.00100 -0.00010 -0.00110 0.01041 D12 3.14106 0.00000 -0.00156 -0.00013 -0.00170 3.13937 D13 -3.10771 -0.00001 -0.00099 -0.00031 -0.00130 -3.10902 D14 0.02183 -0.00001 -0.00155 -0.00035 -0.00190 0.01993 D15 1.86426 0.00002 0.00215 0.00133 0.00348 1.86774 D16 -2.40741 0.00001 0.00210 0.00121 0.00331 -2.40409 D17 -0.26310 0.00002 0.00172 0.00124 0.00297 -0.26013 D18 -1.25623 0.00001 0.00216 0.00113 0.00329 -1.25294 D19 0.75529 0.00001 0.00211 0.00101 0.00312 0.75842 D20 2.89960 0.00001 0.00173 0.00104 0.00278 2.90238 D21 -0.61315 0.00001 0.00018 0.00060 0.00078 -0.61237 D22 2.99551 0.00000 0.00025 0.00046 0.00071 2.99622 D23 2.54007 0.00001 0.00072 0.00063 0.00135 2.54143 D24 -0.13445 0.00000 0.00079 0.00049 0.00128 -0.13316 D25 -0.29510 0.00000 0.00063 -0.00059 0.00004 -0.29506 D26 -2.43842 0.00001 0.00084 -0.00034 0.00050 -2.43792 D27 1.83156 0.00000 0.00079 -0.00046 0.00033 1.83189 D28 2.83457 0.00000 0.00007 -0.00062 -0.00055 2.83402 D29 0.69125 0.00001 0.00028 -0.00037 -0.00009 0.69116 D30 -1.32196 0.00000 0.00023 -0.00049 -0.00026 -1.32221 D31 1.18954 -0.00001 -0.00045 -0.00014 -0.00060 1.18895 D32 -2.97570 -0.00001 -0.00024 -0.00026 -0.00050 -2.97620 D33 -0.88501 0.00000 -0.00018 -0.00017 -0.00035 -0.88536 D34 -2.35192 0.00000 -0.00060 -0.00003 -0.00063 -2.35255 D35 -0.23398 0.00000 -0.00039 -0.00015 -0.00054 -0.23452 D36 1.85671 0.00000 -0.00033 -0.00006 -0.00039 1.85632 D37 2.89581 0.00000 -0.00093 -0.00099 -0.00193 2.89389 D38 -1.35044 0.00000 -0.00110 -0.00106 -0.00216 -1.35261 D39 0.76276 -0.00001 -0.00096 -0.00119 -0.00215 0.76061 D40 0.78091 0.00000 -0.00144 -0.00107 -0.00251 0.77840 D41 2.81783 0.00000 -0.00160 -0.00115 -0.00275 2.81508 D42 -1.35215 -0.00001 -0.00146 -0.00128 -0.00274 -1.35489 D43 -1.24149 0.00000 -0.00142 -0.00099 -0.00241 -1.24390 D44 0.79543 0.00000 -0.00159 -0.00106 -0.00265 0.79279 D45 2.90864 -0.00001 -0.00144 -0.00119 -0.00264 2.90600 D46 3.10584 0.00001 0.00008 0.00044 0.00053 3.10637 D47 1.06782 0.00000 0.00011 0.00038 0.00048 1.06830 D48 -1.04618 0.00000 0.00015 0.00035 0.00050 -1.04569 D49 0.97473 0.00000 0.00007 0.00025 0.00032 0.97505 D50 -1.06330 -0.00001 0.00009 0.00019 0.00028 -1.06302 D51 3.10588 0.00000 0.00013 0.00016 0.00029 3.10618 D52 -1.06473 0.00000 0.00026 0.00033 0.00059 -1.06413 D53 -3.10275 0.00000 0.00029 0.00027 0.00055 -3.10220 D54 1.06643 0.00000 0.00033 0.00023 0.00056 1.06700 D55 0.80001 0.00000 0.00001 0.00057 0.00057 0.80058 D56 2.95023 -0.00001 -0.00029 0.00037 0.00008 2.95031 D57 -1.30862 -0.00001 -0.00023 0.00036 0.00013 -1.30849 D58 2.93455 0.00000 0.00005 0.00050 0.00056 2.93511 D59 -1.19842 -0.00001 -0.00025 0.00031 0.00006 -1.19835 D60 0.82592 -0.00001 -0.00018 0.00030 0.00012 0.82604 D61 -1.31412 0.00000 0.00003 0.00044 0.00047 -1.31365 D62 0.83610 -0.00001 -0.00027 0.00025 -0.00002 0.83608 D63 2.86043 -0.00001 -0.00021 0.00024 0.00003 2.86047 D64 -2.28660 0.00000 -0.00003 0.00000 -0.00003 -2.28663 D65 1.98435 -0.00001 -0.00002 -0.00013 -0.00015 1.98420 D66 -0.14553 0.00000 -0.00004 0.00011 0.00007 -0.14546 D67 1.87933 0.00000 0.00010 0.00004 0.00014 1.87947 D68 -0.13291 -0.00001 0.00012 -0.00009 0.00003 -0.13288 D69 -2.26278 0.00000 0.00009 0.00015 0.00024 -2.26254 D70 -0.17642 0.00001 0.00015 0.00003 0.00019 -0.17624 D71 -2.18866 0.00000 0.00017 -0.00010 0.00007 -2.18859 D72 1.96465 0.00001 0.00015 0.00014 0.00029 1.96494 D73 -1.40772 0.00000 0.00037 0.00010 0.00046 -1.40726 D74 2.85487 0.00000 0.00032 0.00011 0.00042 2.85529 D75 0.70480 0.00000 0.00033 -0.00001 0.00032 0.70512 D76 0.73882 0.00000 0.00034 0.00023 0.00057 0.73939 D77 -1.28177 0.00000 0.00029 0.00024 0.00053 -1.28125 D78 2.85135 0.00000 0.00031 0.00012 0.00043 2.85177 D79 2.75165 0.00001 0.00033 0.00032 0.00065 2.75230 D80 0.73106 0.00000 0.00028 0.00033 0.00061 0.73167 D81 -1.41901 0.00000 0.00030 0.00021 0.00051 -1.41850 D82 -0.17724 0.00000 -0.00044 -0.00015 -0.00059 -0.17783 D83 1.91804 0.00000 -0.00051 -0.00025 -0.00077 1.91728 D84 -2.29566 0.00000 -0.00070 -0.00018 -0.00087 -2.29653 D85 1.94397 0.00000 -0.00048 -0.00021 -0.00070 1.94327 D86 -2.24394 0.00000 -0.00055 -0.00032 -0.00088 -2.24481 D87 -0.17445 -0.00001 -0.00074 -0.00024 -0.00098 -0.17543 D88 -2.32261 0.00000 -0.00039 -0.00027 -0.00066 -2.32328 D89 -0.22733 0.00000 -0.00046 -0.00038 -0.00084 -0.22817 D90 1.84215 -0.00001 -0.00065 -0.00030 -0.00095 1.84121 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.007906 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-2.549749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690633 -0.962034 -0.962244 2 6 0 -1.290655 -0.947453 -0.746836 3 6 0 -0.514224 0.099396 -0.397737 4 6 0 0.878000 0.141072 -0.835855 5 1 0 2.514658 -0.982451 -1.667570 6 1 0 -0.893511 -1.768625 -1.343091 7 6 0 -2.738874 -1.073178 -0.387462 8 1 0 -3.345838 -0.901861 -1.302416 9 1 0 -2.959485 -2.111759 -0.069114 10 6 0 -3.168571 -0.091019 0.712844 11 1 0 -4.270703 -0.037554 0.766744 12 1 0 -2.826706 -0.462317 1.697932 13 6 0 -2.578785 1.300318 0.451094 14 1 0 -2.918685 2.013093 1.223835 15 1 0 -2.954086 1.687486 -0.516119 16 6 0 -1.044700 1.246869 0.424196 17 1 0 -0.646740 2.209289 0.041370 18 1 0 -0.650686 1.144065 1.457013 19 6 0 1.759251 1.343311 -0.650826 20 1 0 2.347852 1.601203 -1.547022 21 1 0 1.193911 2.249120 -0.375386 22 6 0 2.720630 0.894543 0.516987 23 1 0 2.745345 1.692158 1.278085 24 1 0 3.739872 0.819420 0.097564 25 6 0 2.390893 -0.451494 1.239473 26 1 0 1.592691 -0.257376 1.978217 27 1 0 3.284882 -0.768108 1.800678 28 6 0 1.906411 -1.656099 0.336428 29 1 0 2.669817 -2.446494 0.278335 30 1 0 1.000798 -2.109968 0.772063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989095 0.000000 3 C 2.511314 1.349299 0.000000 4 C 1.375933 2.428142 1.460127 0.000000 5 H 1.084859 3.915275 3.457888 2.152372 0.000000 6 H 2.733758 1.089756 2.127688 2.653768 3.512687 7 C 4.468027 1.497430 2.514777 3.841515 5.408004 8 H 5.048305 2.129443 3.136718 4.375636 5.872413 9 H 4.872695 2.144740 3.313081 4.515466 5.813488 10 C 5.213104 2.527986 2.883610 4.339017 6.225762 11 H 6.275476 3.464033 3.935214 5.395310 7.270477 12 H 5.266175 2.927746 3.170950 4.528686 6.334612 13 C 5.034252 2.854259 2.534787 3.866452 5.970170 14 H 5.905603 3.911376 3.474647 4.707611 6.845051 15 H 5.365855 3.124603 2.913585 4.144697 6.193672 16 C 3.779354 2.499372 1.507871 2.550939 4.691949 17 H 4.065445 3.316763 2.159172 2.715120 4.806466 18 H 3.971176 3.104989 2.133086 2.932596 4.929959 19 C 2.327296 3.815592 2.603856 1.502071 2.648316 20 H 2.709997 4.513832 3.430416 2.190481 2.591838 21 H 3.301915 4.065602 2.745822 2.180756 3.722521 22 C 2.587642 4.591361 3.454454 2.406903 2.887528 23 H 3.629907 5.230406 3.996256 3.218942 3.985428 24 H 2.914816 5.398245 4.342935 3.085732 2.804209 25 C 2.366130 4.212504 3.379887 2.635710 2.957725 26 H 3.025301 4.026885 3.195549 2.930622 3.829820 27 H 3.195774 5.239993 4.474237 3.683883 3.559204 28 C 1.488232 3.449183 3.078999 2.379433 2.199949 29 H 2.168284 4.356998 4.132401 3.338791 2.440090 30 H 2.191220 2.984837 2.923185 2.769054 3.084619 6 7 8 9 10 6 H 0.000000 7 C 2.191401 0.000000 8 H 2.601316 1.111259 0.000000 9 H 2.451328 1.108452 1.770355 0.000000 10 C 3.495301 1.536212 2.179486 2.176824 0.000000 11 H 4.342055 2.179727 2.425659 2.592350 1.104744 12 H 3.832950 2.174794 3.076488 2.420896 1.106856 13 C 3.934166 2.522358 2.917664 3.472437 1.533682 14 H 4.999184 3.486213 3.880897 4.322937 2.179643 15 H 4.107866 2.772027 2.734310 3.825455 2.172427 16 C 3.498481 2.985235 3.590747 3.897453 2.526675 17 H 4.219174 3.916058 4.332453 4.902291 3.478783 18 H 4.047631 3.560728 4.366246 4.273173 2.901545 19 C 4.147351 5.112915 5.614917 5.877276 5.310398 20 H 4.680145 5.862736 6.224409 6.643653 6.196897 21 H 4.629909 5.148262 5.603337 6.030072 5.068702 22 C 4.859461 5.873341 6.583260 6.453299 5.974309 23 H 5.664703 6.363788 7.105662 6.987834 6.202711 24 H 5.499245 6.766929 7.424960 7.314436 6.995287 25 C 4.380842 5.417371 6.290795 5.752862 5.595973 26 H 4.415445 5.002442 5.963806 5.324717 4.929346 27 H 5.323841 6.416125 7.322126 6.655347 6.579429 28 C 3.266957 4.737350 5.553449 4.903982 5.324152 29 H 3.973138 5.619895 6.408803 5.649939 6.310612 30 H 2.859860 4.050257 4.965504 4.048633 4.632850 11 12 13 14 15 11 H 0.000000 12 H 1.769933 0.000000 13 C 2.179937 2.173235 0.000000 14 H 2.498407 2.522079 1.104857 0.000000 15 H 2.520909 3.088673 1.107363 1.770512 0.000000 16 C 3.489151 2.778356 1.535251 2.176773 2.173497 17 H 4.325226 3.825432 2.174144 2.568746 2.430416 18 H 3.870041 2.715431 2.180333 2.439959 3.081267 19 C 6.346388 5.459666 4.476006 5.083901 4.727806 20 H 7.200299 6.447006 5.324918 5.965209 5.401922 21 H 6.032855 5.274078 3.977000 4.418899 4.188212 22 C 7.057614 5.831692 5.315335 5.792466 5.822239 23 H 7.244191 5.988805 5.402205 5.673375 5.975175 24 H 8.084028 6.879242 6.346784 6.857822 6.777848 25 C 6.691164 5.237713 5.328047 5.853721 6.018815 26 H 5.991275 4.433016 4.707412 5.106529 5.538717 27 H 7.660914 6.120096 6.362575 6.822908 7.093816 28 C 6.400125 5.067662 5.373131 6.126338 5.960774 29 H 7.362904 6.013649 6.451067 7.212021 7.024901 30 H 5.664243 4.268697 4.954441 5.706670 5.632156 16 17 18 19 20 16 C 0.000000 17 H 1.109586 0.000000 18 H 1.110192 1.771655 0.000000 19 C 3.004516 2.649121 3.207878 0.000000 20 H 3.939628 3.443884 4.269009 1.102781 0.000000 21 H 2.579771 1.887662 2.825132 1.102708 1.767515 22 C 3.782916 3.646087 3.508801 1.577793 2.213248 23 H 3.910480 3.647346 3.444627 2.194260 2.854384 24 H 4.814720 4.601875 4.607656 2.181149 2.292067 25 C 3.918215 4.212176 3.441560 2.682076 3.461210 26 H 3.410802 3.853682 2.696003 3.082501 4.056094 27 H 4.969922 5.236192 4.388988 3.577082 4.206989 28 C 4.140529 4.641860 3.954160 3.161138 3.788439 29 H 5.240214 5.721190 5.030620 4.006881 4.451903 30 H 3.946318 4.680200 3.712855 3.811168 4.578809 21 22 23 24 25 21 H 0.000000 22 C 2.227573 0.000000 23 H 2.334764 1.102757 0.000000 24 H 2.957979 1.104723 1.773241 0.000000 25 C 3.366579 1.562859 2.173102 2.176907 0.000000 26 H 3.461358 2.175858 2.370544 3.050693 1.104785 27 H 4.267444 2.175006 2.572375 2.372310 1.102004 28 C 4.032998 2.683529 3.577898 3.089795 1.581546 29 H 4.965324 3.349934 4.258362 3.441495 2.231952 30 H 4.511716 3.471306 4.213747 4.066791 2.213904 26 27 28 29 30 26 H 0.000000 27 H 1.776479 0.000000 28 C 2.179522 2.198349 0.000000 29 H 2.973556 2.347938 1.100403 0.000000 30 H 2.288502 2.841774 1.102682 1.772749 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718566 1.095971 -0.800487 2 6 0 1.262261 1.115258 -0.579146 3 6 0 0.512636 0.002509 -0.436103 4 6 0 -0.878335 0.009294 -0.880088 5 1 0 -2.543229 1.228031 -1.492881 6 1 0 0.844233 2.023686 -1.012249 7 6 0 2.707050 1.207181 -0.196485 8 1 0 3.317636 1.225904 -1.124779 9 1 0 2.901605 2.172634 0.312154 10 6 0 3.161951 0.046813 0.701602 11 1 0 4.265110 0.011572 0.749125 12 1 0 2.811381 0.217860 1.737447 13 6 0 2.607256 -1.284810 0.180762 14 1 0 2.965424 -2.121376 0.807324 15 1 0 2.991661 -1.473966 -0.840367 16 6 0 1.072297 -1.265387 0.157945 17 1 0 0.698495 -2.148354 -0.400467 18 1 0 0.676383 -1.368232 1.190031 19 6 0 -1.728922 -1.227816 -0.927815 20 1 0 -2.311331 -1.327324 -1.858957 21 1 0 -1.140795 -2.154910 -0.825005 22 6 0 -2.700662 -1.030414 0.299453 23 1 0 -2.704863 -1.957156 0.897119 24 1 0 -3.721702 -0.903192 -0.102672 25 6 0 -2.404539 0.163726 1.263231 26 1 0 -1.601298 -0.145806 1.955721 27 1 0 -3.305914 0.346983 1.870153 28 6 0 -1.951047 1.528170 0.604501 29 1 0 -2.734152 2.296194 0.692666 30 1 0 -1.056916 1.914489 1.121411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979264 0.6152014 0.5484275 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6338079132 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000037 -0.000053 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669706500925E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0015 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 0.000036877 -0.000001433 -0.000034786 2 6 -0.000010569 -0.000000268 0.000000570 3 6 0.000001509 -0.000009404 -0.000014796 4 6 -0.000019364 0.000026140 0.000025955 5 1 -0.000012689 -0.000001929 0.000004081 6 1 -0.000001745 -0.000004582 0.000001762 7 6 0.000001765 0.000019202 0.000001661 8 1 0.000003330 -0.000003548 0.000006220 9 1 0.000001294 -0.000004966 0.000007331 10 6 -0.000026607 0.000008045 -0.000003942 11 1 0.000031818 -0.000006000 -0.000006997 12 1 -0.000000555 0.000003737 -0.000010581 13 6 -0.000005192 -0.000014807 -0.000017547 14 1 -0.000002249 0.000002633 0.000012012 15 1 0.000003640 0.000001927 0.000007434 16 6 -0.000000991 -0.000032447 0.000036563 17 1 0.000009167 0.000030117 -0.000020254 18 1 -0.000004786 0.000002611 -0.000009263 19 6 -0.000020442 -0.000019425 0.000031740 20 1 0.000011999 0.000001855 -0.000010794 21 1 0.000009540 0.000003922 -0.000001441 22 6 0.000017004 -0.000005223 -0.000008873 23 1 -0.000009757 -0.000002454 -0.000003294 24 1 -0.000009606 -0.000002254 -0.000001665 25 6 0.000039164 -0.000008945 -0.000034902 26 1 -0.000030943 0.000005776 0.000025874 27 1 -0.000012539 0.000005434 -0.000002322 28 6 -0.000008947 -0.000009615 0.000025045 29 1 -0.000004070 0.000008570 -0.000000932 30 1 0.000013946 0.000007333 -0.000003857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039164 RMS 0.000015193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040672 RMS 0.000007140 Search for a local minimum. Step number 8 out of a maximum of 180 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 7 8 DE= -3.55D-07 DEPred=-2.55D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.22D-02 DXMaxT set to 4.90D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00286 0.00372 0.00537 0.00840 Eigenvalues --- 0.01296 0.01475 0.01582 0.01650 0.01800 Eigenvalues --- 0.02473 0.02664 0.02909 0.03170 0.03723 Eigenvalues --- 0.04125 0.04204 0.04728 0.04864 0.04962 Eigenvalues --- 0.05063 0.05245 0.05491 0.05723 0.05920 Eigenvalues --- 0.06065 0.06846 0.07295 0.07420 0.07499 Eigenvalues --- 0.07911 0.07979 0.08000 0.08225 0.09023 Eigenvalues --- 0.09130 0.09481 0.09532 0.09658 0.10940 Eigenvalues --- 0.11778 0.12172 0.12520 0.13663 0.15991 Eigenvalues --- 0.16461 0.18666 0.19135 0.19622 0.22122 Eigenvalues --- 0.22464 0.23141 0.24884 0.24929 0.26376 Eigenvalues --- 0.27020 0.27970 0.28443 0.29356 0.31110 Eigenvalues --- 0.31890 0.32147 0.32277 0.32513 0.32684 Eigenvalues --- 0.32778 0.32839 0.32886 0.33028 0.33131 Eigenvalues --- 0.33141 0.33267 0.33289 0.33387 0.33455 Eigenvalues --- 0.33564 0.33686 0.34682 0.34910 0.35390 Eigenvalues --- 0.36025 0.40081 0.50738 0.55958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.01312078D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26899 -0.23923 -0.10267 0.07768 -0.00477 Iteration 1 RMS(Cart)= 0.00063168 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60014 0.00002 0.00000 0.00007 0.00007 2.60020 R2 2.05009 -0.00001 -0.00003 -0.00002 -0.00005 2.05004 R3 2.81235 0.00001 -0.00002 0.00009 0.00007 2.81242 R4 2.54981 0.00000 -0.00003 0.00003 0.00000 2.54981 R5 2.05934 0.00000 0.00002 0.00000 0.00002 2.05936 R6 2.82973 -0.00001 0.00002 -0.00005 -0.00003 2.82970 R7 2.75924 0.00000 -0.00001 0.00002 0.00001 2.75925 R8 2.84946 0.00000 -0.00002 0.00002 0.00000 2.84946 R9 2.83850 -0.00001 -0.00006 0.00003 -0.00003 2.83847 R10 2.09997 -0.00001 -0.00003 -0.00002 -0.00005 2.09993 R11 2.09467 0.00001 0.00005 0.00000 0.00005 2.09472 R12 2.90302 -0.00002 0.00003 -0.00008 -0.00006 2.90296 R13 2.08766 -0.00003 -0.00011 -0.00001 -0.00012 2.08754 R14 2.09165 -0.00001 -0.00006 0.00002 -0.00004 2.09161 R15 2.89824 -0.00001 -0.00004 -0.00002 -0.00006 2.89817 R16 2.08788 0.00001 0.00000 0.00003 0.00004 2.08791 R17 2.09261 -0.00001 0.00000 -0.00002 -0.00002 2.09259 R18 2.90120 0.00000 0.00002 0.00000 0.00002 2.90122 R19 2.09681 0.00004 0.00009 0.00005 0.00014 2.09696 R20 2.09796 -0.00001 -0.00001 -0.00004 -0.00005 2.09791 R21 2.08395 0.00002 0.00005 0.00002 0.00007 2.08402 R22 2.08382 0.00000 -0.00002 0.00000 -0.00002 2.08380 R23 2.98160 -0.00002 0.00002 -0.00006 -0.00003 2.98157 R24 2.08391 0.00000 0.00002 -0.00003 -0.00001 2.08390 R25 2.08762 -0.00001 -0.00001 -0.00002 -0.00003 2.08760 R26 2.95337 -0.00001 -0.00001 -0.00004 -0.00005 2.95332 R27 2.08774 0.00004 0.00010 0.00005 0.00015 2.08789 R28 2.08249 -0.00001 0.00000 -0.00004 -0.00004 2.08244 R29 2.98869 -0.00001 -0.00005 -0.00001 -0.00006 2.98863 R30 2.07946 -0.00001 -0.00004 0.00002 -0.00002 2.07944 R31 2.08377 -0.00002 -0.00008 0.00001 -0.00007 2.08370 A1 2.12165 0.00000 0.00003 0.00000 0.00003 2.12169 A2 1.95991 -0.00001 -0.00005 0.00000 -0.00005 1.95986 A3 2.03581 0.00000 0.00003 0.00002 0.00004 2.03586 A4 2.11354 0.00001 0.00001 0.00002 0.00003 2.11356 A5 2.16466 0.00000 0.00000 0.00003 0.00003 2.16469 A6 2.00479 0.00000 -0.00001 -0.00004 -0.00005 2.00474 A7 2.08654 0.00001 0.00002 0.00004 0.00006 2.08660 A8 2.12822 0.00000 0.00005 -0.00006 -0.00001 2.12821 A9 2.06836 -0.00001 -0.00007 0.00002 -0.00005 2.06830 A10 2.17465 0.00001 0.00001 0.00004 0.00005 2.17470 A11 1.88231 -0.00001 0.00001 -0.00005 -0.00004 1.88226 A12 2.14753 0.00000 0.00003 0.00003 0.00007 2.14760 A13 1.89410 0.00000 0.00006 -0.00001 0.00005 1.89415 A14 1.91780 0.00000 -0.00008 -0.00003 -0.00011 1.91769 A15 1.97005 0.00001 0.00003 0.00009 0.00012 1.97018 A16 1.84648 0.00000 -0.00002 0.00002 0.00000 1.84648 A17 1.91599 0.00000 0.00004 -0.00001 0.00003 1.91602 A18 1.91523 0.00000 -0.00003 -0.00007 -0.00010 1.91513 A19 1.92297 -0.00001 -0.00001 -0.00006 -0.00007 1.92289 A20 1.91409 0.00000 -0.00002 -0.00004 -0.00006 1.91403 A21 1.92858 0.00001 0.00010 0.00006 0.00016 1.92873 A22 1.85557 0.00000 -0.00004 0.00004 0.00000 1.85558 A23 1.92631 0.00000 0.00003 0.00000 0.00003 1.92634 A24 1.91499 0.00000 -0.00007 0.00000 -0.00007 1.91492 A25 1.92579 0.00000 -0.00004 -0.00004 -0.00008 1.92571 A26 1.91337 0.00000 0.00005 0.00001 0.00006 1.91344 A27 1.93443 0.00000 0.00006 -0.00001 0.00005 1.93448 A28 1.85570 0.00000 -0.00001 0.00002 0.00001 1.85571 A29 1.91997 0.00000 -0.00003 -0.00001 -0.00004 1.91993 A30 1.91296 0.00000 -0.00003 0.00003 -0.00001 1.91295 A31 1.96880 0.00000 0.00003 -0.00005 -0.00002 1.96878 A32 1.92390 0.00000 -0.00012 0.00001 -0.00010 1.92380 A33 1.88786 0.00000 0.00009 0.00003 0.00012 1.88798 A34 1.91159 0.00000 -0.00009 -0.00001 -0.00010 1.91148 A35 1.91937 0.00000 0.00004 0.00001 0.00006 1.91943 A36 1.84835 0.00000 0.00004 0.00001 0.00006 1.84840 A37 1.98254 0.00000 -0.00003 0.00000 -0.00003 1.98251 A38 1.96866 0.00000 0.00011 0.00006 0.00017 1.96883 A39 1.79364 0.00001 -0.00004 0.00002 -0.00002 1.79362 A40 1.85932 0.00000 -0.00001 -0.00002 -0.00003 1.85929 A41 1.92069 0.00000 -0.00006 -0.00004 -0.00011 1.92058 A42 1.94030 0.00000 0.00003 -0.00002 0.00001 1.94031 A43 1.89523 -0.00001 0.00000 -0.00007 -0.00007 1.89516 A44 1.87602 0.00000 0.00000 0.00002 0.00001 1.87603 A45 2.04719 0.00000 -0.00005 -0.00001 -0.00006 2.04712 A46 1.86559 0.00000 0.00006 0.00004 0.00011 1.86570 A47 1.88453 0.00000 0.00002 -0.00003 -0.00001 1.88453 A48 1.88768 0.00000 -0.00002 0.00006 0.00004 1.88771 A49 1.88622 0.00000 0.00001 -0.00002 0.00000 1.88622 A50 1.88779 0.00000 0.00002 0.00001 0.00004 1.88783 A51 2.04504 0.00000 -0.00002 -0.00002 -0.00004 2.04500 A52 1.87137 0.00000 0.00001 -0.00002 -0.00002 1.87135 A53 1.86953 0.00000 -0.00005 0.00002 -0.00004 1.86949 A54 1.89701 0.00000 0.00004 0.00003 0.00007 1.89708 A55 1.75937 0.00000 0.00004 -0.00003 0.00002 1.75939 A56 1.97089 0.00000 -0.00005 0.00001 -0.00005 1.97084 A57 2.00163 0.00000 0.00003 0.00001 0.00005 2.00168 A58 1.94412 0.00000 -0.00001 0.00000 -0.00001 1.94410 A59 1.91719 0.00000 0.00000 -0.00001 -0.00001 1.91718 A60 1.87023 0.00000 0.00000 0.00001 0.00001 1.87023 D1 2.65991 -0.00001 -0.00014 -0.00012 -0.00026 2.65965 D2 -0.88935 0.00000 0.00001 -0.00006 -0.00005 -0.88941 D3 -1.08989 0.00000 -0.00013 -0.00008 -0.00021 -1.09010 D4 1.64404 0.00000 0.00002 -0.00002 0.00000 1.64403 D5 -0.91628 0.00000 0.00017 0.00006 0.00023 -0.91605 D6 -2.99211 0.00000 0.00019 0.00007 0.00026 -2.99185 D7 1.14167 0.00000 0.00021 0.00004 0.00025 1.14192 D8 1.64926 0.00000 0.00019 0.00009 0.00028 1.64954 D9 -0.42657 0.00000 0.00020 0.00010 0.00030 -0.42626 D10 -2.57597 0.00000 0.00023 0.00007 0.00029 -2.57567 D11 0.01041 0.00000 -0.00013 0.00012 -0.00001 0.01041 D12 3.13937 0.00001 -0.00036 0.00016 -0.00019 3.13917 D13 -3.10902 0.00000 -0.00014 0.00002 -0.00012 -3.10914 D14 0.01993 0.00000 -0.00037 0.00006 -0.00031 0.01962 D15 1.86774 0.00000 0.00048 0.00037 0.00085 1.86859 D16 -2.40409 0.00000 0.00045 0.00038 0.00082 -2.40327 D17 -0.26013 0.00000 0.00037 0.00033 0.00070 -0.25943 D18 -1.25294 0.00000 0.00047 0.00027 0.00074 -1.25220 D19 0.75842 0.00000 0.00044 0.00028 0.00071 0.75913 D20 2.90238 0.00000 0.00035 0.00024 0.00059 2.90297 D21 -0.61237 0.00001 0.00035 0.00041 0.00076 -0.61161 D22 2.99622 0.00001 0.00019 0.00036 0.00054 2.99677 D23 2.54143 0.00001 0.00058 0.00036 0.00094 2.54237 D24 -0.13316 0.00001 0.00041 0.00031 0.00072 -0.13244 D25 -0.29506 0.00000 0.00029 -0.00038 -0.00009 -0.29515 D26 -2.43792 0.00000 0.00047 -0.00034 0.00013 -2.43779 D27 1.83189 0.00000 0.00043 -0.00038 0.00006 1.83195 D28 2.83402 0.00000 0.00006 -0.00034 -0.00027 2.83375 D29 0.69116 0.00000 0.00025 -0.00030 -0.00005 0.69111 D30 -1.32221 0.00000 0.00020 -0.00033 -0.00013 -1.32234 D31 1.18895 -0.00001 -0.00025 0.00000 -0.00025 1.18870 D32 -2.97620 0.00000 -0.00020 0.00002 -0.00018 -2.97638 D33 -0.88536 0.00000 -0.00013 0.00004 -0.00009 -0.88545 D34 -2.35255 0.00000 -0.00010 0.00006 -0.00004 -2.35260 D35 -0.23452 0.00000 -0.00006 0.00008 0.00002 -0.23450 D36 1.85632 0.00000 0.00001 0.00010 0.00011 1.85644 D37 2.89389 0.00000 -0.00018 -0.00038 -0.00056 2.89333 D38 -1.35261 0.00000 -0.00024 -0.00039 -0.00063 -1.35324 D39 0.76061 0.00000 -0.00027 -0.00038 -0.00065 0.75995 D40 0.77840 0.00000 -0.00031 -0.00042 -0.00073 0.77767 D41 2.81508 0.00000 -0.00037 -0.00043 -0.00080 2.81428 D42 -1.35489 0.00000 -0.00040 -0.00042 -0.00082 -1.35571 D43 -1.24390 0.00000 -0.00029 -0.00040 -0.00069 -1.24459 D44 0.79279 0.00000 -0.00035 -0.00041 -0.00076 0.79203 D45 2.90600 0.00000 -0.00038 -0.00040 -0.00078 2.90522 D46 3.10637 0.00000 0.00026 0.00012 0.00038 3.10675 D47 1.06830 0.00000 0.00026 0.00012 0.00038 1.06868 D48 -1.04569 0.00000 0.00023 0.00008 0.00031 -1.04538 D49 0.97505 0.00000 0.00019 0.00016 0.00034 0.97539 D50 -1.06302 0.00000 0.00019 0.00015 0.00034 -1.06268 D51 3.10618 0.00000 0.00016 0.00012 0.00027 3.10645 D52 -1.06413 0.00000 0.00026 0.00010 0.00036 -1.06377 D53 -3.10220 0.00000 0.00026 0.00010 0.00036 -3.10184 D54 1.06700 0.00000 0.00023 0.00006 0.00029 1.06729 D55 0.80058 0.00000 -0.00023 0.00029 0.00007 0.80065 D56 2.95031 0.00000 -0.00043 0.00027 -0.00016 2.95015 D57 -1.30849 0.00000 -0.00040 0.00028 -0.00012 -1.30860 D58 2.93511 0.00000 -0.00026 0.00023 -0.00003 2.93508 D59 -1.19835 0.00000 -0.00046 0.00021 -0.00025 -1.19861 D60 0.82604 0.00000 -0.00044 0.00022 -0.00021 0.82582 D61 -1.31365 0.00000 -0.00031 0.00027 -0.00004 -1.31369 D62 0.83608 0.00000 -0.00051 0.00024 -0.00027 0.83581 D63 2.86047 0.00000 -0.00048 0.00026 -0.00023 2.86024 D64 -2.28663 0.00000 0.00002 -0.00001 0.00001 -2.28662 D65 1.98420 0.00000 -0.00005 -0.00004 -0.00009 1.98411 D66 -0.14546 0.00000 0.00002 -0.00012 -0.00010 -0.14556 D67 1.87947 0.00000 0.00011 0.00000 0.00011 1.87959 D68 -0.13288 0.00000 0.00004 -0.00002 0.00002 -0.13286 D69 -2.26254 0.00000 0.00011 -0.00010 0.00000 -2.26253 D70 -0.17624 0.00001 0.00014 0.00007 0.00021 -0.17603 D71 -2.18859 0.00001 0.00007 0.00004 0.00011 -2.18848 D72 1.96494 0.00000 0.00014 -0.00004 0.00010 1.96503 D73 -1.40726 0.00001 0.00022 0.00023 0.00045 -1.40681 D74 2.85529 0.00001 0.00020 0.00026 0.00045 2.85575 D75 0.70512 0.00001 0.00014 0.00022 0.00037 0.70549 D76 0.73939 0.00000 0.00021 0.00010 0.00031 0.73970 D77 -1.28125 0.00000 0.00018 0.00013 0.00031 -1.28093 D78 2.85177 0.00000 0.00013 0.00010 0.00023 2.85200 D79 2.75230 0.00000 0.00028 0.00017 0.00045 2.75275 D80 0.73167 0.00000 0.00026 0.00020 0.00045 0.73212 D81 -1.41850 0.00000 0.00020 0.00016 0.00037 -1.41814 D82 -0.17783 0.00000 -0.00019 -0.00016 -0.00035 -0.17818 D83 1.91728 0.00000 -0.00024 -0.00016 -0.00040 1.91687 D84 -2.29653 0.00000 -0.00025 -0.00015 -0.00041 -2.29694 D85 1.94327 0.00000 -0.00024 -0.00018 -0.00042 1.94285 D86 -2.24481 0.00000 -0.00028 -0.00019 -0.00047 -2.24528 D87 -0.17543 0.00000 -0.00030 -0.00018 -0.00048 -0.17591 D88 -2.32328 0.00000 -0.00024 -0.00018 -0.00042 -2.32370 D89 -0.22817 0.00000 -0.00028 -0.00019 -0.00048 -0.22865 D90 1.84121 0.00000 -0.00030 -0.00018 -0.00048 1.84072 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003108 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-4.490245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690653 -0.961708 -0.962629 2 6 0 -1.290530 -0.947533 -0.746339 3 6 0 -0.514234 0.099500 -0.397493 4 6 0 0.877989 0.141350 -0.835621 5 1 0 2.514498 -0.981861 -1.668133 6 1 0 -0.893314 -1.768797 -1.342436 7 6 0 -2.738669 -1.073488 -0.386790 8 1 0 -3.345772 -0.903310 -1.301833 9 1 0 -2.958747 -2.111913 -0.067469 10 6 0 -3.168830 -0.090672 0.712706 11 1 0 -4.270928 -0.037284 0.766083 12 1 0 -2.827373 -0.461410 1.698121 13 6 0 -2.579022 1.300549 0.450584 14 1 0 -2.919086 2.013525 1.223093 15 1 0 -2.954144 1.687450 -0.516794 16 6 0 -1.044920 1.247189 0.424006 17 1 0 -0.647030 2.209543 0.040722 18 1 0 -0.651046 1.144904 1.456901 19 6 0 1.759278 1.343489 -0.650273 20 1 0 2.347890 1.601577 -1.546449 21 1 0 1.194148 2.249321 -0.374519 22 6 0 2.720775 0.894259 0.517243 23 1 0 2.745553 1.691621 1.278599 24 1 0 3.739939 0.819170 0.097665 25 6 0 2.390931 -0.451957 1.239288 26 1 0 1.592459 -0.258056 1.977918 27 1 0 3.284749 -0.768685 1.800658 28 6 0 1.906667 -1.656265 0.335783 29 1 0 2.670262 -2.446428 0.277282 30 1 0 1.001244 -2.110525 0.771308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989052 0.000000 3 C 2.511387 1.349299 0.000000 4 C 1.375969 2.428191 1.460134 0.000000 5 H 1.084833 3.915242 3.457902 2.152404 0.000000 6 H 2.733593 1.089765 2.127711 2.653872 3.512624 7 C 4.467995 1.497413 2.514782 3.841548 5.407957 8 H 5.048173 2.129448 3.137048 4.375937 5.872232 9 H 4.872495 2.144667 3.312840 4.515285 5.813394 10 C 5.213447 2.528050 2.883676 4.339112 6.225980 11 H 6.275623 3.463920 3.935145 5.395249 7.270463 12 H 5.267110 2.928069 3.171250 4.529114 6.335465 13 C 5.034391 2.854243 2.534778 3.866392 5.970117 14 H 5.905852 3.911358 3.474637 4.707559 6.845097 15 H 5.365719 3.124649 2.913585 4.144553 6.193290 16 C 3.779595 2.499367 1.507872 2.550905 4.692032 17 H 4.065502 3.316728 2.159154 2.714973 4.806298 18 H 3.971837 3.105076 2.133158 2.932699 4.930480 19 C 2.327275 3.815670 2.603894 1.502053 2.648329 20 H 2.709840 4.514004 3.430465 2.190468 2.591663 21 H 3.301984 4.065925 2.746056 2.180852 3.722539 22 C 2.587622 4.591231 3.454513 2.406859 2.887602 23 H 3.629886 5.230246 3.996291 3.218860 3.985489 24 H 2.914674 5.398074 4.342936 3.085648 2.804186 25 C 2.366152 4.212062 3.379813 2.635574 2.957898 26 H 3.025159 4.025988 3.195086 2.930187 3.829848 27 H 3.195960 5.239500 4.474135 3.683833 3.559669 28 C 1.488270 3.448965 3.079150 2.379451 2.199990 29 H 2.168273 4.356875 4.132564 3.338771 2.440053 30 H 2.191256 2.984633 2.923522 2.769179 3.084589 6 7 8 9 10 6 H 0.000000 7 C 2.191358 0.000000 8 H 2.601012 1.111233 0.000000 9 H 2.451384 1.108480 1.770357 0.000000 10 C 3.495381 1.536183 2.179463 2.176746 0.000000 11 H 4.341919 2.179599 2.425323 2.592434 1.104681 12 H 3.833384 2.174710 3.076319 2.420481 1.106834 13 C 3.934134 2.522445 2.918196 3.472386 1.533648 14 H 4.999165 3.486248 3.881397 4.322773 2.179567 15 H 4.107839 2.772383 2.735269 3.825842 2.172436 16 C 3.498496 2.985250 3.591252 3.897159 2.526700 17 H 4.219119 3.916122 4.333073 4.902114 3.478797 18 H 4.047794 3.560706 4.366617 4.272709 2.901673 19 C 4.147489 5.112996 5.615530 5.877009 5.310441 20 H 4.680432 5.862923 6.225117 6.643628 6.196909 21 H 4.630295 5.148617 5.604451 6.030023 5.068846 22 C 4.859209 5.873230 6.583562 6.452591 5.974591 23 H 5.664422 6.363650 7.106092 6.986975 6.202961 24 H 5.498955 6.766773 7.425149 7.313748 6.995511 25 C 4.380141 5.416938 6.290530 5.751706 5.596316 26 H 4.414313 5.001544 5.963158 5.322957 4.929366 27 H 5.323108 6.415559 7.321707 6.653977 6.579667 28 C 3.266340 4.737181 5.553093 4.903314 5.324831 29 H 3.972625 5.619830 6.408392 5.649469 6.311432 30 H 2.859028 4.050134 4.965061 4.047849 4.633871 11 12 13 14 15 11 H 0.000000 12 H 1.769867 0.000000 13 C 2.179881 2.173137 0.000000 14 H 2.498430 2.521778 1.104875 0.000000 15 H 2.520793 3.088610 1.107352 1.770525 0.000000 16 C 3.489128 2.778455 1.535260 2.176766 2.173493 17 H 4.325161 3.825553 2.174132 2.568786 2.430263 18 H 3.870186 2.715663 2.180365 2.439913 3.081248 19 C 6.346336 5.459852 4.476000 5.083851 4.727840 20 H 7.200168 6.447208 5.324774 5.964989 5.401771 21 H 6.032958 5.274137 3.977156 4.418897 4.188588 22 C 7.057875 5.832174 5.315765 5.793014 5.822636 23 H 7.244501 5.989077 5.402744 5.674050 5.975785 24 H 8.084200 6.879748 6.347089 6.858257 6.778069 25 C 6.691504 5.238445 5.328579 5.854497 6.019195 26 H 5.991376 4.433346 4.707786 5.107238 5.538969 27 H 7.661171 6.120700 6.363037 6.823624 7.094150 28 C 6.400698 5.069001 5.373763 6.127199 5.961107 29 H 7.363628 6.015237 6.451732 7.212944 7.025201 30 H 5.665170 4.270465 4.955461 5.707967 5.632842 16 17 18 19 20 16 C 0.000000 17 H 1.109662 0.000000 18 H 1.110167 1.771733 0.000000 19 C 3.004476 2.649121 3.207691 0.000000 20 H 3.939472 3.443585 4.268756 1.102816 0.000000 21 H 2.579794 1.887841 2.824638 1.102699 1.767516 22 C 3.783346 3.646800 3.509267 1.577776 2.213180 23 H 3.910951 3.648315 3.444935 2.194193 2.854319 24 H 4.815036 4.602377 4.608077 2.181133 2.291958 25 C 3.918782 4.212997 3.442519 2.681987 3.461096 26 H 3.411184 3.854489 2.696863 3.082234 4.055869 27 H 4.970408 5.236994 4.389815 3.577067 4.207015 28 C 4.141219 4.642510 3.955420 3.161100 3.788272 29 H 5.240889 5.721753 5.031924 4.006710 4.451547 30 H 3.947360 4.681191 3.714555 3.811263 4.578772 21 22 23 24 25 21 H 0.000000 22 C 2.227560 0.000000 23 H 2.334671 1.102752 0.000000 24 H 2.957929 1.104708 1.773296 0.000000 25 C 3.366537 1.562832 2.173069 2.176900 0.000000 26 H 3.461150 2.175890 2.370636 3.050809 1.104866 27 H 4.267362 2.174995 2.572233 2.372482 1.101982 28 C 4.033090 2.683444 3.577844 3.089557 1.581515 29 H 4.965262 3.349676 4.258140 3.441018 2.231905 30 H 4.512028 3.471320 4.213819 4.066615 2.213839 26 27 28 29 30 26 H 0.000000 27 H 1.776516 0.000000 28 C 2.179523 2.198355 0.000000 29 H 2.973684 2.347998 1.100390 0.000000 30 H 2.288468 2.841565 1.102645 1.772714 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718696 1.095427 -0.801127 2 6 0 1.262018 1.115277 -0.578910 3 6 0 0.512643 0.002354 -0.435910 4 6 0 -0.878333 0.008747 -0.879911 5 1 0 -2.543201 1.227047 -1.493753 6 1 0 0.843819 2.023637 -1.012012 7 6 0 2.706720 1.207607 -0.196082 8 1 0 3.317396 1.227344 -1.124265 9 1 0 2.900664 2.172832 0.313285 10 6 0 3.162233 0.046981 0.701311 11 1 0 4.265359 0.012030 0.748318 12 1 0 2.812089 0.217600 1.737346 13 6 0 2.607630 -1.284615 0.180403 14 1 0 2.966061 -2.121172 0.806860 15 1 0 2.991847 -1.473649 -0.840808 16 6 0 1.072654 -1.265494 0.157913 17 1 0 0.698995 -2.148455 -0.400753 18 1 0 0.676925 -1.368691 1.190007 19 6 0 -1.728842 -1.228417 -0.927041 20 1 0 -2.311266 -1.328364 -1.858168 21 1 0 -1.140831 -2.155521 -0.823756 22 6 0 -2.700704 -1.030359 0.300002 23 1 0 -2.704872 -1.956782 0.898153 24 1 0 -3.721686 -0.903317 -0.102286 25 6 0 -2.404575 0.164264 1.263137 26 1 0 -1.601025 -0.144811 1.955601 27 1 0 -3.305786 0.347640 1.870225 28 6 0 -1.951440 1.528409 0.603616 29 1 0 -2.734800 2.296221 0.691199 30 1 0 -1.057535 1.915319 1.120395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979855 0.6151892 0.5483737 Standard basis: VSTO-6G (5D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6309961212 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000008 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=921157. 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) = 0.669705928805E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0015 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 0.000006259 0.000004477 -0.000004033 2 6 -0.000000020 -0.000000939 0.000003019 3 6 0.000020502 -0.000003116 -0.000012939 4 6 -0.000026748 0.000001086 0.000005821 5 1 -0.000005169 0.000000372 0.000002767 6 1 0.000001458 -0.000000495 0.000003416 7 6 0.000004191 -0.000003465 -0.000002855 8 1 0.000000032 0.000000890 -0.000003712 9 1 -0.000000927 -0.000002228 0.000000431 10 6 -0.000006096 0.000001169 0.000002903 11 1 -0.000003277 0.000000995 -0.000001819 12 1 0.000003232 -0.000001900 0.000006919 13 6 0.000003965 0.000003176 -0.000008920 14 1 -0.000000933 0.000003886 0.000005231 15 1 0.000001732 -0.000000757 0.000003030 16 6 -0.000000678 -0.000003065 0.000006774 17 1 0.000001039 0.000003906 -0.000001427 18 1 -0.000003554 -0.000001127 -0.000007017 19 6 0.000000208 -0.000009361 0.000009769 20 1 0.000000361 0.000002258 -0.000005705 21 1 0.000001640 -0.000002229 -0.000001770 22 6 0.000006459 0.000001580 0.000003407 23 1 -0.000000034 -0.000000091 0.000000728 24 1 -0.000002565 -0.000000658 0.000000566 25 6 0.000010826 -0.000001840 -0.000006555 26 1 -0.000004363 0.000002004 0.000003996 27 1 -0.000005258 0.000001502 0.000000916 28 6 -0.000001597 0.000002791 0.000001222 29 1 0.000000592 0.000001163 -0.000003074 30 1 -0.000001277 0.000000016 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026748 RMS 0.000005289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021708 RMS 0.000002730 Search for a local minimum. Step number 9 out of a maximum of 180 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 7 8 9 DE= -5.72D-08 DEPred=-4.49D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.00D-03 DXMaxT set to 4.90D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00259 0.00374 0.00538 0.00818 Eigenvalues --- 0.01137 0.01479 0.01570 0.01671 0.01800 Eigenvalues --- 0.02506 0.02632 0.02888 0.03142 0.03749 Eigenvalues --- 0.04116 0.04206 0.04690 0.04861 0.04964 Eigenvalues --- 0.05057 0.05244 0.05495 0.05725 0.05902 Eigenvalues --- 0.06066 0.06833 0.07302 0.07412 0.07508 Eigenvalues --- 0.07915 0.07988 0.08082 0.08214 0.09032 Eigenvalues --- 0.09146 0.09484 0.09542 0.09642 0.10941 Eigenvalues --- 0.11750 0.12172 0.12529 0.13641 0.16015 Eigenvalues --- 0.16496 0.18663 0.19147 0.19217 0.22112 Eigenvalues --- 0.22369 0.23171 0.24680 0.24951 0.26379 Eigenvalues --- 0.27218 0.28024 0.28620 0.29854 0.30586 Eigenvalues --- 0.31220 0.32113 0.32397 0.32509 0.32688 Eigenvalues --- 0.32783 0.32847 0.32901 0.33034 0.33141 Eigenvalues --- 0.33163 0.33272 0.33282 0.33416 0.33440 Eigenvalues --- 0.33594 0.33929 0.34908 0.35202 0.35514 Eigenvalues --- 0.37662 0.40207 0.51178 0.56298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.17297025D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15669 -0.08865 -0.13555 0.06789 -0.00039 Iteration 1 RMS(Cart)= 0.00035120 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60020 0.00000 0.00001 -0.00001 0.00000 2.60021 R2 2.05004 -0.00001 -0.00002 -0.00001 -0.00003 2.05001 R3 2.81242 0.00000 0.00001 0.00000 0.00000 2.81243 R4 2.54981 0.00000 -0.00001 0.00001 0.00000 2.54980 R5 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R6 2.82970 0.00000 0.00000 0.00000 0.00000 2.82970 R7 2.75925 -0.00002 -0.00001 -0.00005 -0.00006 2.75920 R8 2.84946 0.00000 0.00000 0.00000 0.00000 2.84946 R9 2.83847 0.00000 0.00000 0.00000 0.00000 2.83847 R10 2.09993 0.00000 -0.00001 0.00001 0.00000 2.09993 R11 2.09472 0.00000 0.00001 0.00000 0.00002 2.09474 R12 2.90296 0.00001 0.00000 0.00002 0.00003 2.90299 R13 2.08754 0.00000 -0.00004 0.00002 -0.00002 2.08753 R14 2.09161 0.00001 -0.00001 0.00003 0.00001 2.09163 R15 2.89817 0.00001 0.00000 0.00001 0.00000 2.89818 R16 2.08791 0.00001 0.00001 0.00001 0.00003 2.08794 R17 2.09259 0.00000 -0.00001 -0.00001 -0.00002 2.09258 R18 2.90122 0.00000 0.00000 0.00000 0.00000 2.90122 R19 2.09696 0.00000 0.00005 -0.00001 0.00004 2.09700 R20 2.09791 -0.00001 -0.00001 -0.00002 -0.00003 2.09788 R21 2.08402 0.00001 0.00002 0.00001 0.00003 2.08405 R22 2.08380 0.00000 0.00000 -0.00001 -0.00001 2.08379 R23 2.98157 0.00000 0.00002 0.00000 0.00002 2.98158 R24 2.08390 0.00000 0.00001 0.00000 0.00000 2.08390 R25 2.08760 0.00000 -0.00001 0.00000 -0.00001 2.08758 R26 2.95332 0.00000 -0.00001 -0.00001 -0.00002 2.95331 R27 2.08789 0.00001 0.00005 0.00000 0.00005 2.08794 R28 2.08244 0.00000 -0.00001 -0.00001 -0.00002 2.08243 R29 2.98863 0.00000 0.00000 -0.00001 -0.00001 2.98862 R30 2.07944 0.00000 -0.00002 0.00001 -0.00001 2.07943 R31 2.08370 0.00000 -0.00002 0.00001 -0.00001 2.08368 A1 2.12169 0.00000 0.00001 -0.00001 0.00000 2.12169 A2 1.95986 0.00000 -0.00001 0.00001 -0.00001 1.95985 A3 2.03586 0.00000 0.00001 0.00001 0.00001 2.03587 A4 2.11356 0.00000 0.00001 -0.00001 0.00000 2.11356 A5 2.16469 0.00000 0.00000 0.00001 0.00001 2.16470 A6 2.00474 0.00000 0.00000 0.00000 0.00000 2.00474 A7 2.08660 0.00000 0.00002 0.00001 0.00003 2.08663 A8 2.12821 0.00000 0.00001 -0.00002 -0.00001 2.12820 A9 2.06830 0.00000 -0.00002 0.00000 -0.00002 2.06828 A10 2.17470 0.00000 0.00003 0.00000 0.00004 2.17474 A11 1.88226 -0.00001 -0.00002 -0.00003 -0.00005 1.88222 A12 2.14760 0.00000 0.00002 0.00002 0.00003 2.14763 A13 1.89415 0.00000 -0.00001 -0.00001 -0.00002 1.89414 A14 1.91769 0.00000 0.00000 -0.00001 -0.00001 1.91768 A15 1.97018 0.00000 0.00002 0.00002 0.00004 1.97022 A16 1.84648 0.00000 0.00000 0.00000 0.00000 1.84648 A17 1.91602 0.00000 0.00000 0.00001 0.00001 1.91603 A18 1.91513 0.00000 -0.00001 -0.00001 -0.00002 1.91511 A19 1.92289 0.00000 -0.00001 -0.00001 -0.00002 1.92288 A20 1.91403 0.00000 -0.00002 0.00002 0.00000 1.91403 A21 1.92873 0.00000 0.00003 0.00000 0.00004 1.92877 A22 1.85558 0.00000 0.00000 0.00001 0.00002 1.85559 A23 1.92634 0.00000 0.00002 -0.00003 -0.00001 1.92633 A24 1.91492 0.00000 -0.00003 0.00000 -0.00002 1.91489 A25 1.92571 0.00000 -0.00002 0.00000 -0.00002 1.92568 A26 1.91344 0.00000 0.00003 -0.00001 0.00002 1.91346 A27 1.93448 0.00000 0.00002 0.00000 0.00002 1.93450 A28 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A29 1.91993 0.00000 -0.00002 0.00000 -0.00002 1.91991 A30 1.91295 0.00000 -0.00001 0.00000 0.00000 1.91295 A31 1.96878 0.00000 0.00001 0.00000 0.00001 1.96879 A32 1.92380 0.00000 -0.00003 0.00001 -0.00002 1.92378 A33 1.88798 0.00000 0.00003 -0.00002 0.00001 1.88799 A34 1.91148 0.00000 -0.00004 0.00001 -0.00003 1.91146 A35 1.91943 0.00000 0.00001 0.00000 0.00001 1.91944 A36 1.84840 0.00000 0.00002 0.00000 0.00002 1.84842 A37 1.98251 0.00000 -0.00002 -0.00001 -0.00002 1.98248 A38 1.96883 0.00000 0.00003 -0.00001 0.00002 1.96886 A39 1.79362 0.00000 0.00002 0.00001 0.00003 1.79365 A40 1.85929 0.00000 -0.00002 -0.00001 -0.00003 1.85926 A41 1.92058 0.00000 -0.00002 0.00002 0.00000 1.92058 A42 1.94031 0.00000 0.00001 0.00000 0.00000 1.94031 A43 1.89516 0.00000 0.00000 0.00000 0.00000 1.89517 A44 1.87603 0.00000 0.00000 0.00001 0.00001 1.87604 A45 2.04712 0.00000 -0.00002 -0.00003 -0.00005 2.04707 A46 1.86570 0.00000 0.00003 0.00000 0.00003 1.86573 A47 1.88453 0.00000 0.00000 0.00000 0.00001 1.88453 A48 1.88771 0.00000 0.00000 0.00001 0.00001 1.88772 A49 1.88622 0.00000 -0.00001 -0.00001 -0.00002 1.88620 A50 1.88783 0.00000 0.00001 0.00002 0.00004 1.88787 A51 2.04500 0.00000 0.00000 -0.00002 -0.00002 2.04497 A52 1.87135 0.00000 -0.00001 -0.00001 -0.00002 1.87133 A53 1.86949 0.00000 -0.00002 0.00000 -0.00002 1.86947 A54 1.89708 0.00000 0.00002 0.00001 0.00004 1.89712 A55 1.75939 0.00000 0.00001 0.00000 0.00001 1.75940 A56 1.97084 0.00000 -0.00001 -0.00002 -0.00004 1.97080 A57 2.00168 0.00000 0.00000 0.00000 0.00000 2.00168 A58 1.94410 0.00000 0.00001 0.00000 0.00001 1.94411 A59 1.91718 0.00000 0.00000 0.00001 0.00001 1.91719 A60 1.87023 0.00000 0.00000 0.00001 0.00001 1.87025 D1 2.65965 0.00000 -0.00009 0.00001 -0.00008 2.65956 D2 -0.88941 0.00000 -0.00001 -0.00001 -0.00002 -0.88943 D3 -1.09010 0.00000 -0.00009 0.00002 -0.00006 -1.09016 D4 1.64403 0.00000 0.00000 0.00000 0.00000 1.64403 D5 -0.91605 0.00000 0.00002 0.00003 0.00005 -0.91600 D6 -2.99185 0.00000 0.00001 0.00004 0.00005 -2.99180 D7 1.14192 0.00000 0.00002 0.00004 0.00007 1.14199 D8 1.64954 0.00000 0.00003 0.00004 0.00007 1.64961 D9 -0.42626 0.00000 0.00002 0.00005 0.00007 -0.42619 D10 -2.57567 0.00000 0.00003 0.00005 0.00008 -2.57559 D11 0.01041 0.00000 0.00008 0.00001 0.00009 0.01050 D12 3.13917 0.00000 0.00008 -0.00003 0.00005 3.13922 D13 -3.10914 0.00000 0.00003 0.00008 0.00011 -3.10903 D14 0.01962 0.00000 0.00003 0.00004 0.00007 0.01969 D15 1.86859 0.00000 0.00006 0.00005 0.00011 1.86870 D16 -2.40327 0.00000 0.00005 0.00004 0.00009 -2.40318 D17 -0.25943 0.00000 0.00005 0.00004 0.00009 -0.25934 D18 -1.25220 0.00000 0.00001 0.00011 0.00012 -1.25207 D19 0.75913 0.00000 0.00000 0.00010 0.00011 0.75924 D20 2.90297 0.00000 0.00000 0.00010 0.00010 2.90307 D21 -0.61161 0.00000 0.00019 0.00031 0.00050 -0.61111 D22 2.99677 0.00000 0.00010 0.00035 0.00045 2.99722 D23 2.54237 0.00000 0.00020 0.00034 0.00054 2.54291 D24 -0.13244 0.00000 0.00011 0.00038 0.00049 -0.13195 D25 -0.29515 0.00000 -0.00004 -0.00009 -0.00013 -0.29528 D26 -2.43779 0.00000 0.00002 -0.00011 -0.00009 -2.43787 D27 1.83195 0.00000 0.00000 -0.00010 -0.00011 1.83184 D28 2.83375 0.00000 -0.00005 -0.00012 -0.00017 2.83358 D29 0.69111 0.00000 0.00002 -0.00014 -0.00013 0.69098 D30 -1.32234 0.00000 -0.00001 -0.00014 -0.00015 -1.32249 D31 1.18870 0.00000 -0.00004 0.00003 -0.00001 1.18869 D32 -2.97638 0.00000 -0.00005 0.00001 -0.00005 -2.97643 D33 -0.88545 0.00000 -0.00002 0.00001 -0.00002 -0.88547 D34 -2.35260 0.00000 0.00004 0.00001 0.00005 -2.35255 D35 -0.23450 0.00000 0.00003 -0.00002 0.00001 -0.23448 D36 1.85644 0.00000 0.00006 -0.00002 0.00004 1.85648 D37 2.89333 0.00000 -0.00006 -0.00011 -0.00017 2.89316 D38 -1.35324 0.00000 -0.00008 -0.00009 -0.00016 -1.35340 D39 0.75995 0.00000 -0.00010 -0.00007 -0.00017 0.75978 D40 0.77767 0.00000 -0.00006 -0.00011 -0.00017 0.77749 D41 2.81428 0.00000 -0.00008 -0.00009 -0.00017 2.81412 D42 -1.35571 0.00000 -0.00011 -0.00007 -0.00018 -1.35589 D43 -1.24459 0.00000 -0.00005 -0.00011 -0.00017 -1.24476 D44 0.79203 0.00000 -0.00007 -0.00009 -0.00016 0.79186 D45 2.90522 0.00000 -0.00010 -0.00007 -0.00017 2.90505 D46 3.10675 0.00000 0.00012 0.00002 0.00015 3.10690 D47 1.06868 0.00000 0.00012 0.00003 0.00014 1.06882 D48 -1.04538 0.00000 0.00009 0.00003 0.00012 -1.04526 D49 0.97539 0.00000 0.00010 0.00005 0.00015 0.97554 D50 -1.06268 0.00000 0.00009 0.00005 0.00015 -1.06253 D51 3.10645 0.00000 0.00007 0.00006 0.00013 3.10658 D52 -1.06377 0.00000 0.00010 0.00005 0.00015 -1.06362 D53 -3.10184 0.00000 0.00009 0.00005 0.00014 -3.10170 D54 1.06729 0.00000 0.00007 0.00006 0.00012 1.06741 D55 0.80065 0.00000 -0.00002 0.00006 0.00004 0.80069 D56 2.95015 0.00000 -0.00007 0.00008 0.00000 2.95015 D57 -1.30860 0.00000 -0.00007 0.00008 0.00001 -1.30859 D58 2.93508 0.00000 -0.00005 0.00006 0.00001 2.93509 D59 -1.19861 0.00000 -0.00011 0.00008 -0.00003 -1.19864 D60 0.82582 0.00000 -0.00010 0.00008 -0.00002 0.82581 D61 -1.31369 0.00000 -0.00007 0.00007 0.00000 -1.31369 D62 0.83581 0.00000 -0.00012 0.00009 -0.00003 0.83578 D63 2.86024 0.00000 -0.00011 0.00010 -0.00002 2.86022 D64 -2.28662 0.00000 0.00002 -0.00003 -0.00001 -2.28663 D65 1.98411 0.00000 -0.00002 -0.00004 -0.00005 1.98406 D66 -0.14556 0.00000 0.00000 -0.00004 -0.00004 -0.14559 D67 1.87959 0.00000 0.00004 -0.00004 0.00000 1.87959 D68 -0.13286 0.00000 0.00000 -0.00004 -0.00004 -0.13291 D69 -2.26253 0.00000 0.00002 -0.00005 -0.00002 -2.26256 D70 -0.17603 0.00000 0.00006 -0.00003 0.00003 -0.17600 D71 -2.18848 0.00000 0.00003 -0.00004 -0.00001 -2.18849 D72 1.96503 0.00000 0.00005 -0.00004 0.00001 1.96504 D73 -1.40681 0.00000 0.00006 0.00012 0.00018 -1.40663 D74 2.85575 0.00000 0.00007 0.00012 0.00019 2.85594 D75 0.70549 0.00000 0.00003 0.00010 0.00013 0.70562 D76 0.73970 0.00000 0.00005 0.00011 0.00015 0.73985 D77 -1.28093 0.00000 0.00006 0.00011 0.00017 -1.28076 D78 2.85200 0.00000 0.00001 0.00009 0.00010 2.85210 D79 2.75275 0.00000 0.00008 0.00012 0.00020 2.75295 D80 0.73212 0.00000 0.00009 0.00012 0.00021 0.73233 D81 -1.41814 0.00000 0.00005 0.00010 0.00015 -1.41799 D82 -0.17818 0.00000 -0.00004 -0.00009 -0.00013 -0.17831 D83 1.91687 0.00000 -0.00005 -0.00012 -0.00017 1.91671 D84 -2.29694 0.00000 -0.00004 -0.00010 -0.00014 -2.29708 D85 1.94285 0.00000 -0.00007 -0.00012 -0.00018 1.94267 D86 -2.24528 0.00000 -0.00007 -0.00014 -0.00022 -2.24550 D87 -0.17591 0.00000 -0.00007 -0.00012 -0.00019 -0.17610 D88 -2.32370 0.00000 -0.00008 -0.00012 -0.00020 -2.32390 D89 -0.22865 0.00000 -0.00008 -0.00015 -0.00023 -0.22888 D90 1.84072 0.00000 -0.00008 -0.00013 -0.00020 1.84052 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001376 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-8.614625D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.376 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,28) 1.4883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0898 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4974 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4601 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5079 -DE/DX = 0.0 ! ! R9 R(4,19) 1.5021 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1112 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1085 -DE/DX = 0.0 ! ! R12 R(7,10) 1.5362 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1047 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1068 -DE/DX = 0.0 ! ! R15 R(10,13) 1.5336 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1049 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1074 -DE/DX = 0.0 ! ! R18 R(13,16) 1.5353 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1097 -DE/DX = 0.0 ! ! R20 R(16,18) 1.1102 -DE/DX = 0.0 ! ! R21 R(19,20) 1.1028 -DE/DX = 0.0 ! ! R22 R(19,21) 1.1027 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5778 -DE/DX = 0.0 ! ! R24 R(22,23) 1.1028 -DE/DX = 0.0 ! ! R25 R(22,24) 1.1047 -DE/DX = 0.0 ! ! R26 R(22,25) 1.5628 -DE/DX = 0.0 ! ! R27 R(25,26) 1.1049 -DE/DX = 0.0 ! ! R28 R(25,27) 1.102 -DE/DX = 0.0 ! ! R29 R(25,28) 1.5815 -DE/DX = 0.0 ! ! R30 R(28,29) 1.1004 -DE/DX = 0.0 ! ! R31 R(28,30) 1.1026 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.5636 -DE/DX = 0.0 ! ! A2 A(4,1,28) 112.2915 -DE/DX = 0.0 ! ! A3 A(5,1,28) 116.6459 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.0982 -DE/DX = 0.0 ! ! A5 A(3,2,7) 124.0277 -DE/DX = 0.0 ! ! A6 A(6,2,7) 114.8632 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5536 -DE/DX = 0.0 ! ! A8 A(2,3,16) 121.9375 -DE/DX = 0.0 ! ! A9 A(4,3,16) 118.5049 -DE/DX = 0.0 ! ! A10 A(1,4,3) 124.6013 -DE/DX = 0.0 ! ! A11 A(1,4,19) 107.8458 -DE/DX = 0.0 ! ! A12 A(3,4,19) 123.0484 -DE/DX = 0.0 ! ! A13 A(2,7,8) 108.5271 -DE/DX = 0.0 ! ! A14 A(2,7,9) 109.8754 -DE/DX = 0.0 ! ! A15 A(2,7,10) 112.8828 -DE/DX = 0.0 ! ! A16 A(8,7,9) 105.7956 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.7799 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.7287 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.1737 -DE/DX = 0.0 ! ! A20 A(7,10,12) 109.666 -DE/DX = 0.0 ! ! A21 A(7,10,13) 110.5084 -DE/DX = 0.0 ! ! A22 A(11,10,12) 106.3168 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.371 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.7167 -DE/DX = 0.0 ! ! A25 A(10,13,14) 110.3348 -DE/DX = 0.0 ! ! A26 A(10,13,15) 109.632 -DE/DX = 0.0 ! ! A27 A(10,13,16) 110.8375 -DE/DX = 0.0 ! ! A28 A(14,13,15) 106.3243 -DE/DX = 0.0 ! ! A29 A(14,13,16) 110.0039 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.6042 -DE/DX = 0.0 ! ! A31 A(3,16,13) 112.803 -DE/DX = 0.0 ! ! A32 A(3,16,17) 110.2255 -DE/DX = 0.0 ! ! A33 A(3,16,18) 108.1734 -DE/DX = 0.0 ! ! A34 A(13,16,17) 109.52 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.9754 -DE/DX = 0.0 ! ! A36 A(17,16,18) 105.9056 -DE/DX = 0.0 ! ! A37 A(4,19,20) 113.5893 -DE/DX = 0.0 ! ! A38 A(4,19,21) 112.8059 -DE/DX = 0.0 ! ! A39 A(4,19,22) 102.767 -DE/DX = 0.0 ! ! A40 A(20,19,21) 106.5294 -DE/DX = 0.0 ! ! A41 A(20,19,22) 110.0413 -DE/DX = 0.0 ! ! A42 A(21,19,22) 111.1715 -DE/DX = 0.0 ! ! A43 A(19,22,23) 108.5849 -DE/DX = 0.0 ! ! A44 A(19,22,24) 107.4885 -DE/DX = 0.0 ! ! A45 A(19,22,25) 117.2916 -DE/DX = 0.0 ! ! A46 A(23,22,24) 106.8965 -DE/DX = 0.0 ! ! A47 A(23,22,25) 107.9754 -DE/DX = 0.0 ! ! A48 A(24,22,25) 108.158 -DE/DX = 0.0 ! ! A49 A(22,25,26) 108.0725 -DE/DX = 0.0 ! ! A50 A(22,25,27) 108.1647 -DE/DX = 0.0 ! ! A51 A(22,25,28) 117.1697 -DE/DX = 0.0 ! ! A52 A(26,25,27) 107.2207 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.114 -DE/DX = 0.0 ! ! A54 A(27,25,28) 108.6945 -DE/DX = 0.0 ! ! A55 A(1,28,25) 100.8056 -DE/DX = 0.0 ! ! A56 A(1,28,29) 112.9206 -DE/DX = 0.0 ! ! A57 A(1,28,30) 114.6878 -DE/DX = 0.0 ! ! A58 A(25,28,29) 111.3889 -DE/DX = 0.0 ! ! A59 A(25,28,30) 109.8463 -DE/DX = 0.0 ! ! A60 A(29,28,30) 107.1566 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 152.3865 -DE/DX = 0.0 ! ! D2 D(5,1,4,19) -50.9592 -DE/DX = 0.0 ! ! D3 D(28,1,4,3) -62.4581 -DE/DX = 0.0 ! ! D4 D(28,1,4,19) 94.1962 -DE/DX = 0.0 ! ! D5 D(4,1,28,25) -52.486 -DE/DX = 0.0 ! ! D6 D(4,1,28,29) -171.4206 -DE/DX = 0.0 ! ! D7 D(4,1,28,30) 65.4272 -DE/DX = 0.0 ! ! D8 D(5,1,28,25) 94.5116 -DE/DX = 0.0 ! ! D9 D(5,1,28,29) -24.423 -DE/DX = 0.0 ! ! D10 D(5,1,28,30) -147.5752 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 0.5962 -DE/DX = 0.0 ! ! D12 D(6,2,3,16) 179.8613 -DE/DX = 0.0 ! ! D13 D(7,2,3,4) -178.1407 -DE/DX = 0.0 ! ! D14 D(7,2,3,16) 1.1244 -DE/DX = 0.0 ! ! D15 D(3,2,7,8) 107.0624 -DE/DX = 0.0 ! ! D16 D(3,2,7,9) -137.6971 -DE/DX = 0.0 ! ! D17 D(3,2,7,10) -14.8643 -DE/DX = 0.0 ! ! D18 D(6,2,7,8) -71.7455 -DE/DX = 0.0 ! ! D19 D(6,2,7,9) 43.4949 -DE/DX = 0.0 ! ! D20 D(6,2,7,10) 166.3278 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -35.0428 -DE/DX = 0.0 ! ! D22 D(2,3,4,19) 171.7021 -DE/DX = 0.0 ! ! D23 D(16,3,4,1) 145.6669 -DE/DX = 0.0 ! ! D24 D(16,3,4,19) -7.5882 -DE/DX = 0.0 ! ! D25 D(2,3,16,13) -16.9107 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) -139.6748 -DE/DX = 0.0 ! ! D27 D(2,3,16,18) 104.9629 -DE/DX = 0.0 ! ! D28 D(4,3,16,13) 162.3618 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) 39.5977 -DE/DX = 0.0 ! ! D30 D(4,3,16,18) -75.7645 -DE/DX = 0.0 ! ! D31 D(1,4,19,20) 68.1075 -DE/DX = 0.0 ! ! D32 D(1,4,19,21) -170.5343 -DE/DX = 0.0 ! ! D33 D(1,4,19,22) -50.7327 -DE/DX = 0.0 ! ! D34 D(3,4,19,20) -134.7939 -DE/DX = 0.0 ! ! D35 D(3,4,19,21) -13.4356 -DE/DX = 0.0 ! ! D36 D(3,4,19,22) 106.3659 -DE/DX = 0.0 ! ! D37 D(2,7,10,11) 165.7757 -DE/DX = 0.0 ! ! D38 D(2,7,10,12) -77.5348 -DE/DX = 0.0 ! ! D39 D(2,7,10,13) 43.5422 -DE/DX = 0.0 ! ! D40 D(8,7,10,11) 44.5572 -DE/DX = 0.0 ! ! D41 D(8,7,10,12) 161.2466 -DE/DX = 0.0 ! ! D42 D(8,7,10,13) -77.6764 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -71.3097 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) 45.3798 -DE/DX = 0.0 ! ! D45 D(9,7,10,13) 166.4568 -DE/DX = 0.0 ! ! D46 D(7,10,13,14) 178.0036 -DE/DX = 0.0 ! ! D47 D(7,10,13,15) 61.2308 -DE/DX = 0.0 ! ! D48 D(7,10,13,16) -59.8957 -DE/DX = 0.0 ! ! D49 D(11,10,13,14) 55.8858 -DE/DX = 0.0 ! ! D50 D(11,10,13,15) -60.887 -DE/DX = 0.0 ! ! D51 D(11,10,13,16) 177.9865 -DE/DX = 0.0 ! ! D52 D(12,10,13,14) -60.9496 -DE/DX = 0.0 ! ! D53 D(12,10,13,15) -177.7224 -DE/DX = 0.0 ! ! D54 D(12,10,13,16) 61.1511 -DE/DX = 0.0 ! ! D55 D(10,13,16,3) 45.8738 -DE/DX = 0.0 ! ! D56 D(10,13,16,17) 169.0312 -DE/DX = 0.0 ! ! D57 D(10,13,16,18) -74.9775 -DE/DX = 0.0 ! ! D58 D(14,13,16,3) 168.1675 -DE/DX = 0.0 ! ! D59 D(14,13,16,17) -68.6752 -DE/DX = 0.0 ! ! D60 D(14,13,16,18) 47.3162 -DE/DX = 0.0 ! ! D61 D(15,13,16,3) -75.269 -DE/DX = 0.0 ! ! D62 D(15,13,16,17) 47.8883 -DE/DX = 0.0 ! ! D63 D(15,13,16,18) 163.8797 -DE/DX = 0.0 ! ! D64 D(4,19,22,23) -131.0136 -DE/DX = 0.0 ! ! D65 D(4,19,22,24) 113.6814 -DE/DX = 0.0 ! ! D66 D(4,19,22,25) -8.3398 -DE/DX = 0.0 ! ! D67 D(20,19,22,23) 107.6925 -DE/DX = 0.0 ! ! D68 D(20,19,22,24) -7.6125 -DE/DX = 0.0 ! ! D69 D(20,19,22,25) -129.6337 -DE/DX = 0.0 ! ! D70 D(21,19,22,23) -10.0856 -DE/DX = 0.0 ! ! D71 D(21,19,22,24) -125.3906 -DE/DX = 0.0 ! ! D72 D(21,19,22,25) 112.5882 -DE/DX = 0.0 ! ! D73 D(19,22,25,26) -80.6042 -DE/DX = 0.0 ! ! D74 D(19,22,25,27) 163.6222 -DE/DX = 0.0 ! ! D75 D(19,22,25,28) 40.4215 -DE/DX = 0.0 ! ! D76 D(23,22,25,26) 42.3816 -DE/DX = 0.0 ! ! D77 D(23,22,25,27) -73.392 -DE/DX = 0.0 ! ! D78 D(23,22,25,28) 163.4074 -DE/DX = 0.0 ! ! D79 D(24,22,25,26) 157.7211 -DE/DX = 0.0 ! ! D80 D(24,22,25,27) 41.9475 -DE/DX = 0.0 ! ! D81 D(24,22,25,28) -81.2532 -DE/DX = 0.0 ! ! D82 D(22,25,28,1) -10.2088 -DE/DX = 0.0 ! ! D83 D(22,25,28,29) 109.8288 -DE/DX = 0.0 ! ! D84 D(22,25,28,30) -131.6049 -DE/DX = 0.0 ! ! D85 D(26,25,28,1) 111.3173 -DE/DX = 0.0 ! ! D86 D(26,25,28,29) -128.6451 -DE/DX = 0.0 ! ! D87 D(26,25,28,30) -10.0788 -DE/DX = 0.0 ! ! D88 D(27,25,28,1) -133.1383 -DE/DX = 0.0 ! ! D89 D(27,25,28,29) -13.1007 -DE/DX = 0.0 ! ! D90 D(27,25,28,30) 105.4657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690653 -0.961708 -0.962629 2 6 0 -1.290530 -0.947533 -0.746339 3 6 0 -0.514234 0.099500 -0.397493 4 6 0 0.877989 0.141350 -0.835621 5 1 0 2.514498 -0.981861 -1.668133 6 1 0 -0.893314 -1.768797 -1.342436 7 6 0 -2.738669 -1.073488 -0.386790 8 1 0 -3.345772 -0.903310 -1.301833 9 1 0 -2.958747 -2.111913 -0.067469 10 6 0 -3.168830 -0.090672 0.712706 11 1 0 -4.270928 -0.037284 0.766083 12 1 0 -2.827373 -0.461410 1.698121 13 6 0 -2.579022 1.300549 0.450584 14 1 0 -2.919086 2.013525 1.223093 15 1 0 -2.954144 1.687450 -0.516794 16 6 0 -1.044920 1.247189 0.424006 17 1 0 -0.647030 2.209543 0.040722 18 1 0 -0.651046 1.144904 1.456901 19 6 0 1.759278 1.343489 -0.650273 20 1 0 2.347890 1.601577 -1.546449 21 1 0 1.194148 2.249321 -0.374519 22 6 0 2.720775 0.894259 0.517243 23 1 0 2.745553 1.691621 1.278599 24 1 0 3.739939 0.819170 0.097665 25 6 0 2.390931 -0.451957 1.239288 26 1 0 1.592459 -0.258056 1.977918 27 1 0 3.284749 -0.768685 1.800658 28 6 0 1.906667 -1.656265 0.335783 29 1 0 2.670262 -2.446428 0.277282 30 1 0 1.001244 -2.110525 0.771308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989052 0.000000 3 C 2.511387 1.349299 0.000000 4 C 1.375969 2.428191 1.460134 0.000000 5 H 1.084833 3.915242 3.457902 2.152404 0.000000 6 H 2.733593 1.089765 2.127711 2.653872 3.512624 7 C 4.467995 1.497413 2.514782 3.841548 5.407957 8 H 5.048173 2.129448 3.137048 4.375937 5.872232 9 H 4.872495 2.144667 3.312840 4.515285 5.813394 10 C 5.213447 2.528050 2.883676 4.339112 6.225980 11 H 6.275623 3.463920 3.935145 5.395249 7.270463 12 H 5.267110 2.928069 3.171250 4.529114 6.335465 13 C 5.034391 2.854243 2.534778 3.866392 5.970117 14 H 5.905852 3.911358 3.474637 4.707559 6.845097 15 H 5.365719 3.124649 2.913585 4.144553 6.193290 16 C 3.779595 2.499367 1.507872 2.550905 4.692032 17 H 4.065502 3.316728 2.159154 2.714973 4.806298 18 H 3.971837 3.105076 2.133158 2.932699 4.930480 19 C 2.327275 3.815670 2.603894 1.502053 2.648329 20 H 2.709840 4.514004 3.430465 2.190468 2.591663 21 H 3.301984 4.065925 2.746056 2.180852 3.722539 22 C 2.587622 4.591231 3.454513 2.406859 2.887602 23 H 3.629886 5.230246 3.996291 3.218860 3.985489 24 H 2.914674 5.398074 4.342936 3.085648 2.804186 25 C 2.366152 4.212062 3.379813 2.635574 2.957898 26 H 3.025159 4.025988 3.195086 2.930187 3.829848 27 H 3.195960 5.239500 4.474135 3.683833 3.559669 28 C 1.488270 3.448965 3.079150 2.379451 2.199990 29 H 2.168273 4.356875 4.132564 3.338771 2.440053 30 H 2.191256 2.984633 2.923522 2.769179 3.084589 6 7 8 9 10 6 H 0.000000 7 C 2.191358 0.000000 8 H 2.601012 1.111233 0.000000 9 H 2.451384 1.108480 1.770357 0.000000 10 C 3.495381 1.536183 2.179463 2.176746 0.000000 11 H 4.341919 2.179599 2.425323 2.592434 1.104681 12 H 3.833384 2.174710 3.076319 2.420481 1.106834 13 C 3.934134 2.522445 2.918196 3.472386 1.533648 14 H 4.999165 3.486248 3.881397 4.322773 2.179567 15 H 4.107839 2.772383 2.735269 3.825842 2.172436 16 C 3.498496 2.985250 3.591252 3.897159 2.526700 17 H 4.219119 3.916122 4.333073 4.902114 3.478797 18 H 4.047794 3.560706 4.366617 4.272709 2.901673 19 C 4.147489 5.112996 5.615530 5.877009 5.310441 20 H 4.680432 5.862923 6.225117 6.643628 6.196909 21 H 4.630295 5.148617 5.604451 6.030023 5.068846 22 C 4.859209 5.873230 6.583562 6.452591 5.974591 23 H 5.664422 6.363650 7.106092 6.986975 6.202961 24 H 5.498955 6.766773 7.425149 7.313748 6.995511 25 C 4.380141 5.416938 6.290530 5.751706 5.596316 26 H 4.414313 5.001544 5.963158 5.322957 4.929366 27 H 5.323108 6.415559 7.321707 6.653977 6.579667 28 C 3.266340 4.737181 5.553093 4.903314 5.324831 29 H 3.972625 5.619830 6.408392 5.649469 6.311432 30 H 2.859028 4.050134 4.965061 4.047849 4.633871 11 12 13 14 15 11 H 0.000000 12 H 1.769867 0.000000 13 C 2.179881 2.173137 0.000000 14 H 2.498430 2.521778 1.104875 0.000000 15 H 2.520793 3.088610 1.107352 1.770525 0.000000 16 C 3.489128 2.778455 1.535260 2.176766 2.173493 17 H 4.325161 3.825553 2.174132 2.568786 2.430263 18 H 3.870186 2.715663 2.180365 2.439913 3.081248 19 C 6.346336 5.459852 4.476000 5.083851 4.727840 20 H 7.200168 6.447208 5.324774 5.964989 5.401771 21 H 6.032958 5.274137 3.977156 4.418897 4.188588 22 C 7.057875 5.832174 5.315765 5.793014 5.822636 23 H 7.244501 5.989077 5.402744 5.674050 5.975785 24 H 8.084200 6.879748 6.347089 6.858257 6.778069 25 C 6.691504 5.238445 5.328579 5.854497 6.019195 26 H 5.991376 4.433346 4.707786 5.107238 5.538969 27 H 7.661171 6.120700 6.363037 6.823624 7.094150 28 C 6.400698 5.069001 5.373763 6.127199 5.961107 29 H 7.363628 6.015237 6.451732 7.212944 7.025201 30 H 5.665170 4.270465 4.955461 5.707967 5.632842 16 17 18 19 20 16 C 0.000000 17 H 1.109662 0.000000 18 H 1.110167 1.771733 0.000000 19 C 3.004476 2.649121 3.207691 0.000000 20 H 3.939472 3.443585 4.268756 1.102816 0.000000 21 H 2.579794 1.887841 2.824638 1.102699 1.767516 22 C 3.783346 3.646800 3.509267 1.577776 2.213180 23 H 3.910951 3.648315 3.444935 2.194193 2.854319 24 H 4.815036 4.602377 4.608077 2.181133 2.291958 25 C 3.918782 4.212997 3.442519 2.681987 3.461096 26 H 3.411184 3.854489 2.696863 3.082234 4.055869 27 H 4.970408 5.236994 4.389815 3.577067 4.207015 28 C 4.141219 4.642510 3.955420 3.161100 3.788272 29 H 5.240889 5.721753 5.031924 4.006710 4.451547 30 H 3.947360 4.681191 3.714555 3.811263 4.578772 21 22 23 24 25 21 H 0.000000 22 C 2.227560 0.000000 23 H 2.334671 1.102752 0.000000 24 H 2.957929 1.104708 1.773296 0.000000 25 C 3.366537 1.562832 2.173069 2.176900 0.000000 26 H 3.461150 2.175890 2.370636 3.050809 1.104866 27 H 4.267362 2.174995 2.572233 2.372482 1.101982 28 C 4.033090 2.683444 3.577844 3.089557 1.581515 29 H 4.965262 3.349676 4.258140 3.441018 2.231905 30 H 4.512028 3.471320 4.213819 4.066615 2.213839 26 27 28 29 30 26 H 0.000000 27 H 1.776516 0.000000 28 C 2.179523 2.198355 0.000000 29 H 2.973684 2.347998 1.100390 0.000000 30 H 2.288468 2.841565 1.102645 1.772714 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718696 1.095427 -0.801127 2 6 0 1.262018 1.115277 -0.578910 3 6 0 0.512643 0.002354 -0.435910 4 6 0 -0.878333 0.008747 -0.879911 5 1 0 -2.543201 1.227047 -1.493753 6 1 0 0.843819 2.023637 -1.012012 7 6 0 2.706720 1.207607 -0.196082 8 1 0 3.317396 1.227344 -1.124265 9 1 0 2.900664 2.172832 0.313285 10 6 0 3.162233 0.046981 0.701311 11 1 0 4.265359 0.012030 0.748318 12 1 0 2.812089 0.217600 1.737346 13 6 0 2.607630 -1.284615 0.180403 14 1 0 2.966061 -2.121172 0.806860 15 1 0 2.991847 -1.473649 -0.840808 16 6 0 1.072654 -1.265494 0.157913 17 1 0 0.698995 -2.148455 -0.400753 18 1 0 0.676925 -1.368691 1.190007 19 6 0 -1.728842 -1.228417 -0.927041 20 1 0 -2.311266 -1.328364 -1.858168 21 1 0 -1.140831 -2.155521 -0.823756 22 6 0 -2.700704 -1.030359 0.300002 23 1 0 -2.704872 -1.956782 0.898153 24 1 0 -3.721686 -0.903317 -0.102286 25 6 0 -2.404575 0.164264 1.263137 26 1 0 -1.601025 -0.144811 1.955601 27 1 0 -3.305786 0.347640 1.870225 28 6 0 -1.951440 1.528409 0.603616 29 1 0 -2.734800 2.296221 0.691199 30 1 0 -1.057535 1.915319 1.120395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979855 0.6151892 0.5483737 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09615 -1.06639 -0.96723 -0.95829 -0.93449 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66641 -0.63147 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46847 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35392 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14540 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17834 Alpha virt. eigenvalues -- 0.18253 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09615 -1.06639 -0.96723 -0.95829 -0.93449 1 1 C 1S 0.32768 -0.16850 0.07634 0.19703 -0.11015 2 1PX 0.03413 0.01394 -0.07859 0.06918 0.01926 3 1PY -0.10183 0.04142 0.08572 0.00413 -0.07943 4 1PZ 0.07422 -0.04043 0.10015 0.03510 -0.10343 5 2 C 1S 0.17576 0.27526 -0.00125 0.38618 0.17684 6 1PX -0.03246 0.06324 0.14001 -0.06958 0.10808 7 1PY -0.06088 -0.07619 0.08816 -0.03658 0.05912 8 1PZ 0.01568 0.04012 0.02055 -0.00560 0.00690 9 3 C 1S 0.28299 0.22973 -0.31220 0.28702 -0.07575 10 1PX -0.04408 0.13584 0.06731 -0.01174 -0.00644 11 1PY 0.00481 0.00094 0.07802 0.19138 0.09931 12 1PZ -0.00003 0.02971 0.01195 -0.05564 -0.04720 13 4 C 1S 0.38759 -0.10014 -0.26296 0.16593 0.07038 14 1PX -0.05849 0.12109 -0.09010 0.10387 -0.06999 15 1PY 0.01201 -0.01120 0.09579 0.15389 -0.09569 16 1PZ 0.06185 -0.00621 0.00034 0.02672 -0.04311 17 5 H 1S 0.11703 -0.06940 0.03735 0.05360 -0.02877 18 6 H 1S 0.06683 0.07882 0.00632 0.17994 0.08185 19 7 C 1S 0.11401 0.33414 0.28728 0.13427 0.34903 20 1PX -0.02705 -0.03571 0.03873 -0.10106 -0.00932 21 1PY -0.03102 -0.07993 -0.02029 0.04787 0.02438 22 1PZ 0.00588 0.02521 0.03269 -0.04958 -0.00208 23 8 H 1S 0.04386 0.13307 0.12594 0.05337 0.15491 24 9 H 1S 0.04000 0.12288 0.13207 0.06227 0.16771 25 10 C 1S 0.11885 0.36332 0.27019 -0.16758 0.10843 26 1PX -0.03020 -0.06501 0.01064 -0.00491 0.01693 27 1PY -0.00731 -0.01253 0.05488 0.10296 0.14090 28 1PZ -0.02264 -0.06220 -0.02988 -0.01010 -0.03052 29 11 H 1S 0.04115 0.13646 0.12746 -0.08082 0.05542 30 12 H 1S 0.05037 0.14942 0.10962 -0.07193 0.04140 31 13 C 1S 0.13647 0.35493 0.03100 -0.31275 -0.23905 32 1PX -0.03253 -0.03664 0.10095 0.00610 0.08688 33 1PY 0.02861 0.08111 0.06571 0.00968 0.06204 34 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 35 14 H 1S 0.04920 0.13245 0.01216 -0.15269 -0.11866 36 15 H 1S 0.05644 0.14694 0.01528 -0.12834 -0.09603 37 16 C 1S 0.19638 0.29371 -0.26741 -0.17561 -0.31270 38 1PX -0.01159 0.07966 0.08206 -0.08675 -0.04553 39 1PY 0.04464 0.05798 -0.02592 0.08510 0.01941 40 1PZ -0.01990 -0.00983 0.04242 -0.03307 -0.00937 41 17 H 1S 0.08876 0.09978 -0.14443 -0.09727 -0.12996 42 18 H 1S 0.08568 0.11254 -0.11165 -0.08461 -0.13758 43 19 C 1S 0.31053 -0.14313 -0.23311 -0.23311 0.32965 44 1PX 0.01275 0.02633 -0.07795 0.06219 -0.04599 45 1PY 0.08737 -0.04373 -0.01316 0.04825 -0.00400 46 1PZ 0.05324 -0.02623 0.02023 -0.04626 0.01787 47 20 H 1S 0.11663 -0.06015 -0.09274 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03548 -0.13204 -0.11772 0.13027 49 22 C 1S 0.28293 -0.17247 0.06102 -0.30549 0.23980 50 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 51 1PY 0.05422 -0.03425 0.07172 0.02740 -0.06623 52 1PZ -0.02565 0.00909 0.09209 0.01641 -0.08529 53 23 H 1S 0.10488 -0.06372 0.02269 -0.14849 0.11449 54 24 H 1S 0.11453 -0.07393 0.03502 -0.13635 0.10999 55 25 C 1S 0.27571 -0.17296 0.30648 -0.10629 -0.12747 56 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 57 1PY 0.00235 -0.00224 0.06367 0.10056 -0.12954 58 1PZ -0.07779 0.04407 -0.00746 0.00943 -0.02172 59 26 H 1S 0.11671 -0.06664 0.12441 -0.04656 -0.06117 60 27 H 1S 0.09943 -0.06694 0.14600 -0.05395 -0.06151 61 28 C 1S 0.27774 -0.16348 0.32624 0.15010 -0.32381 62 1PX 0.00966 0.00843 -0.03607 0.04183 0.00254 63 1PY -0.08820 0.04861 -0.03604 0.01734 0.00220 64 1PZ -0.04794 0.02264 0.02438 -0.05325 -0.00468 65 29 H 1S 0.09551 -0.06151 0.15066 0.05736 -0.14838 66 30 H 1S 0.10976 -0.05567 0.13128 0.08064 -0.14573 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S 0.35934 -0.02520 -0.21311 -0.26804 -0.12893 2 1PX 0.02518 -0.10661 0.07562 -0.02565 0.08507 3 1PY -0.07546 0.09369 -0.04771 0.12396 -0.14077 4 1PZ -0.03000 0.07501 0.03291 0.12250 -0.06328 5 2 C 1S -0.24471 -0.06193 -0.27386 0.16588 0.06768 6 1PX 0.02897 0.21669 -0.03225 -0.13035 0.07681 7 1PY 0.05725 0.09033 -0.07911 -0.05802 0.12146 8 1PZ -0.00503 0.03157 0.03404 -0.02185 -0.05107 9 3 C 1S -0.21114 -0.15727 0.16133 0.09054 -0.13473 10 1PX -0.12643 0.07487 -0.17840 0.06168 -0.08228 11 1PY -0.02725 -0.19699 -0.16357 0.14822 0.04228 12 1PZ -0.02621 0.08448 0.01301 -0.05033 -0.08111 13 4 C 1S 0.25568 -0.15893 0.17276 -0.13823 0.17960 14 1PX -0.17584 -0.08886 0.15549 0.10314 -0.06013 15 1PY 0.07174 -0.14270 -0.13415 -0.17344 -0.09027 16 1PZ -0.03971 -0.01671 0.05068 -0.00554 -0.05553 17 5 H 1S 0.16116 0.01387 -0.14936 -0.14834 -0.08945 18 6 H 1S -0.08791 -0.03728 -0.16642 0.08008 0.08241 19 7 C 1S -0.00214 0.29489 0.02463 -0.20247 0.09551 20 1PX 0.10772 0.00396 0.17381 -0.07464 -0.04225 21 1PY -0.04217 0.10783 -0.06442 -0.07645 0.09082 22 1PZ 0.06026 -0.05102 0.13498 0.00987 -0.11642 23 8 H 1S 0.00466 0.15659 0.00040 -0.11994 0.08960 24 9 H 1S 0.00482 0.17212 0.03243 -0.13507 0.05493 25 10 C 1S 0.25008 -0.20601 0.29217 0.09488 -0.19434 26 1PX 0.03787 -0.04571 0.08377 0.01995 -0.02363 27 1PY -0.03837 0.15565 0.13266 -0.11882 -0.07803 28 1PZ 0.01069 -0.05945 0.07568 0.03819 -0.09953 29 11 H 1S 0.13492 -0.12380 0.18071 0.05807 -0.10397 30 12 H 1S 0.10772 -0.10079 0.16953 0.04773 -0.14693 31 13 C 1S 0.14926 -0.16877 -0.28944 0.09302 0.23247 32 1PX 0.09616 -0.16933 0.03026 0.12708 0.05791 33 1PY 0.03172 -0.05050 0.13465 0.03525 -0.13333 34 1PZ 0.03457 -0.04468 0.05633 0.01852 -0.06668 35 14 H 1S 0.08249 -0.10078 -0.16621 0.05690 0.15597 36 15 H 1S 0.06508 -0.07932 -0.16701 0.05284 0.16872 37 16 C 1S -0.13623 0.28919 0.02137 -0.22744 -0.11641 38 1PX 0.06210 -0.08259 -0.20578 0.04889 0.11662 39 1PY -0.05299 -0.08184 0.07515 0.06458 -0.09693 40 1PZ 0.02497 0.00708 -0.02004 -0.03651 -0.02148 41 17 H 1S -0.05391 0.19038 0.02493 -0.11674 -0.01693 42 18 H 1S -0.05906 0.15160 0.03900 -0.13597 -0.08130 43 19 C 1S 0.11716 0.21094 0.01326 0.31617 0.12519 44 1PX 0.05696 0.02519 0.16344 -0.00993 0.15430 45 1PY 0.09224 -0.08749 0.01990 -0.16312 0.06941 46 1PZ -0.08187 -0.05524 -0.01975 -0.06546 -0.11067 47 20 H 1S 0.06870 0.11803 -0.03739 0.18814 0.05804 48 21 H 1S 0.01751 0.15743 0.04921 0.20702 0.06006 49 22 C 1S -0.28936 -0.14962 -0.18518 -0.08012 -0.28954 50 1PX 0.04684 0.05544 0.06972 0.05690 0.12377 51 1PY -0.01569 -0.03678 0.05916 -0.08939 0.13020 52 1PZ -0.13142 -0.10705 0.06850 -0.13425 0.05478 53 23 H 1S -0.16541 -0.08318 -0.09167 -0.03513 -0.18183 54 24 H 1S -0.13000 -0.07646 -0.13358 -0.04393 -0.20495 55 25 C 1S -0.34897 -0.10954 0.19285 -0.08827 0.30019 56 1PX 0.04828 0.04401 0.03908 0.04718 0.03971 57 1PY 0.08973 0.13619 0.04594 0.15539 0.04684 58 1PZ -0.04711 -0.01331 0.10038 0.01255 0.16343 59 26 H 1S -0.17173 -0.05509 0.13635 -0.04096 0.20507 60 27 H 1S -0.18819 -0.06193 0.10662 -0.04299 0.17737 61 28 C 1S 0.05094 0.25059 -0.00057 0.29143 -0.12981 62 1PX 0.04576 -0.02115 -0.00025 -0.00186 -0.01446 63 1PY 0.03725 0.08214 -0.04609 0.13571 -0.13063 64 1PZ -0.14469 0.01549 0.14093 0.13204 0.15491 65 29 H 1S 0.01316 0.15570 -0.01168 0.19573 -0.10029 66 30 H 1S 0.00921 0.12122 0.02740 0.19771 -0.05015 11 12 13 14 15 O O O O O Eigenvalues -- -0.66641 -0.63147 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.15938 -0.06347 -0.09699 -0.19998 0.06357 2 1PX -0.17387 0.16510 0.15589 0.04860 0.24051 3 1PY -0.00449 -0.04258 -0.16355 -0.15548 -0.03993 4 1PZ -0.15976 0.07574 0.17883 -0.03130 -0.17382 5 2 C 1S 0.18526 0.16503 -0.02450 -0.00237 -0.11312 6 1PX -0.01566 -0.07642 0.13625 0.03928 -0.07998 7 1PY -0.03995 0.35160 -0.12516 0.03970 -0.13123 8 1PZ 0.04062 -0.05950 0.15575 0.02071 0.05645 9 3 C 1S -0.07309 -0.21113 -0.04788 -0.00333 0.00911 10 1PX 0.27969 -0.16373 0.13140 -0.05394 0.00463 11 1PY 0.07319 0.11031 0.00777 -0.02269 0.12120 12 1PZ 0.08411 0.00816 0.16008 -0.00543 -0.02098 13 4 C 1S -0.18534 0.05060 0.01462 0.16912 0.04120 14 1PX -0.22859 -0.01029 -0.20464 -0.03789 0.03169 15 1PY 0.01098 0.06704 0.01260 -0.09570 0.29472 16 1PZ -0.11399 0.04783 0.11401 -0.06248 -0.13689 17 5 H 1S 0.22089 -0.14711 -0.22081 -0.12195 -0.01093 18 6 H 1S 0.06189 0.30161 -0.15485 0.00147 -0.11913 19 7 C 1S -0.15995 -0.07845 0.02497 0.01557 0.05612 20 1PX -0.17728 -0.09797 -0.14768 -0.06454 0.11853 21 1PY -0.09930 0.17834 -0.11324 0.06789 0.00073 22 1PZ 0.08347 0.06849 0.05024 0.05224 0.10495 23 8 H 1S -0.18179 -0.10540 -0.07424 -0.04631 0.01100 24 9 H 1S -0.12495 0.07519 -0.05791 0.05694 0.07602 25 10 C 1S 0.12399 0.07450 -0.03310 -0.01741 -0.03323 26 1PX -0.06992 0.05250 -0.25514 -0.10626 -0.10126 27 1PY -0.00331 -0.01711 -0.01461 -0.00178 0.11082 28 1PZ 0.15021 0.27204 -0.04754 0.09570 -0.02136 29 11 H 1S 0.01754 0.07826 -0.18991 -0.07862 -0.09128 30 12 H 1S 0.15910 0.19049 0.00707 0.07543 0.00489 31 13 C 1S -0.13860 -0.05144 0.03187 0.01976 0.01684 32 1PX -0.11404 -0.03844 -0.11397 -0.07770 -0.13583 33 1PY 0.12449 -0.12084 0.14364 -0.01505 -0.02617 34 1PZ 0.11745 0.23784 0.03958 0.11399 0.01493 35 14 H 1S -0.10633 0.11583 -0.06857 0.04477 -0.00285 36 15 H 1S -0.17210 -0.16075 -0.05416 -0.07878 -0.03121 37 16 C 1S 0.10013 0.09866 -0.01636 0.02407 0.02178 38 1PX 0.00845 -0.05047 0.13045 0.06393 0.13095 39 1PY 0.04170 -0.25806 0.19382 0.03807 -0.01942 40 1PZ 0.09485 0.23058 0.11472 0.08991 0.08086 41 17 H 1S -0.00327 0.11846 -0.18974 -0.07568 -0.04123 42 18 H 1S 0.09806 0.21714 0.02226 0.04236 0.03341 43 19 C 1S 0.12941 -0.02747 0.01894 -0.03230 -0.00172 44 1PX -0.05401 0.02894 -0.07042 -0.09207 -0.18574 45 1PY -0.02388 -0.02276 0.15632 0.31788 -0.15539 46 1PZ -0.16567 0.08718 0.15035 -0.13925 -0.27727 47 20 H 1S 0.16978 -0.07199 -0.06585 0.07775 0.24189 48 21 H 1S 0.04617 0.02525 -0.11466 -0.24955 -0.00055 49 22 C 1S -0.18111 0.03448 0.03446 0.03661 -0.03482 50 1PX 0.04482 0.05732 0.18822 -0.28456 -0.19731 51 1PY 0.11446 -0.06878 0.03207 0.21441 -0.24107 52 1PZ -0.02799 0.03009 -0.07802 -0.19334 0.01174 53 23 H 1S -0.15512 0.06597 -0.03233 -0.18297 0.13198 54 24 H 1S -0.09176 -0.03376 -0.08430 0.26368 0.09028 55 25 C 1S 0.17457 -0.04196 -0.02944 -0.03219 -0.02049 56 1PX -0.03991 0.10637 0.27207 -0.28363 0.01372 57 1PY 0.02943 -0.03952 -0.02212 0.17170 0.01588 58 1PZ 0.09764 0.00336 -0.11042 -0.11544 0.32535 59 26 H 1S 0.09472 0.04430 0.07732 -0.23897 0.13862 60 27 H 1S 0.13920 -0.08099 -0.21136 0.12364 0.11086 61 28 C 1S -0.14538 0.02042 0.03308 0.05285 -0.01562 62 1PX -0.11128 0.14843 0.22608 -0.19472 0.23052 63 1PY -0.11349 0.00662 -0.13871 0.07555 0.15442 64 1PZ -0.04255 0.04688 0.06810 0.17383 0.17945 65 29 H 1S -0.07011 -0.05430 -0.15635 0.16663 -0.03462 66 30 H 1S -0.15831 0.10724 0.12248 -0.01076 0.21788 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.05219 -0.02862 -0.00751 -0.05368 -0.06232 2 1PX 0.12823 0.07180 0.04304 -0.18486 0.02399 3 1PY -0.11658 -0.07641 -0.01707 -0.03895 -0.09335 4 1PZ 0.09491 -0.17873 0.06656 -0.28896 -0.02702 5 2 C 1S 0.06315 0.09698 0.01442 0.02006 0.00812 6 1PX -0.11689 0.16867 -0.03875 -0.08736 -0.18902 7 1PY 0.01283 0.12894 -0.00099 -0.06938 -0.29033 8 1PZ -0.13687 -0.10525 0.06513 0.02117 -0.01539 9 3 C 1S -0.06005 -0.17227 -0.03692 0.09515 -0.05178 10 1PX 0.11153 0.02820 0.04087 0.15609 0.09067 11 1PY 0.05434 -0.10417 0.03110 -0.03100 0.36951 12 1PZ -0.03793 -0.09130 -0.09505 0.03948 -0.11466 13 4 C 1S -0.08671 0.16096 -0.00031 -0.02490 0.03479 14 1PX -0.11736 -0.13099 -0.01736 -0.13157 -0.09240 15 1PY 0.13583 -0.07615 0.01509 -0.15338 0.02185 16 1PZ 0.00148 -0.14667 -0.00638 -0.08889 -0.02381 17 5 H 1S -0.14344 0.01558 -0.06060 0.20202 -0.05207 18 6 H 1S 0.10978 0.11367 -0.00074 -0.01328 -0.12288 19 7 C 1S -0.07136 -0.06116 -0.01603 -0.02589 0.03581 20 1PX 0.16165 -0.17346 -0.10111 0.06112 0.23250 21 1PY -0.14499 -0.26485 0.05124 0.20125 -0.19855 22 1PZ -0.16079 -0.12793 0.39883 0.06902 -0.00180 23 8 H 1S 0.12068 -0.02573 -0.28210 -0.02702 0.11016 24 9 H 1S -0.15635 -0.25784 0.14452 0.14743 -0.08238 25 10 C 1S 0.06771 0.10161 0.02867 -0.04773 -0.00792 26 1PX 0.31629 -0.06753 -0.11078 0.23085 0.02420 27 1PY 0.03209 -0.06741 0.28594 0.06001 0.21876 28 1PZ -0.14871 -0.11101 0.15809 0.12562 -0.08961 29 11 H 1S 0.25340 0.00074 -0.06821 0.14989 0.00603 30 12 H 1S -0.13048 -0.01785 0.17062 0.01520 -0.04622 31 13 C 1S -0.09869 -0.04940 0.00161 -0.01482 -0.02996 32 1PX 0.00829 -0.06305 -0.15770 0.05618 -0.19308 33 1PY 0.03532 0.26051 -0.11305 -0.20575 -0.15263 34 1PZ -0.20601 -0.13475 -0.30144 -0.04502 0.08676 35 14 H 1S -0.14939 -0.23670 -0.09911 0.10325 0.06171 36 15 H 1S 0.08472 0.01793 0.16847 0.06096 -0.10198 37 16 C 1S 0.11769 0.05744 -0.00416 0.01432 -0.00171 38 1PX -0.07019 0.01879 0.15857 -0.04714 0.18774 39 1PY -0.16512 -0.08229 -0.19214 0.08734 -0.26205 40 1PZ -0.10087 -0.11991 -0.39649 -0.07344 0.18663 41 17 H 1S 0.18902 0.11430 0.21767 -0.02649 0.04292 42 18 H 1S 0.01833 -0.04938 -0.28969 -0.03045 0.09413 43 19 C 1S -0.00325 -0.05659 -0.01047 -0.00378 0.03540 44 1PX -0.24030 0.19458 0.04219 -0.11830 0.08172 45 1PY 0.06038 0.15776 -0.01905 0.32164 0.02302 46 1PZ -0.08433 0.05011 0.02750 0.09179 0.20227 47 20 H 1S 0.13075 -0.14284 -0.03900 -0.03075 -0.14503 48 21 H 1S -0.11532 -0.03398 0.03980 -0.24264 0.05009 49 22 C 1S 0.00427 0.03673 0.00893 0.05296 0.02042 50 1PX -0.07456 -0.01334 0.00196 0.16778 0.21008 51 1PY 0.14553 -0.14539 0.05170 -0.03021 -0.02127 52 1PZ -0.19979 0.15422 0.01084 -0.07455 0.03345 53 23 H 1S -0.16369 0.16721 -0.02368 0.01539 0.03819 54 24 H 1S 0.11260 -0.02644 0.00293 -0.06721 -0.14761 55 25 C 1S 0.02745 -0.07146 0.01477 -0.03077 -0.00395 56 1PX 0.08975 -0.05435 -0.01804 0.25435 -0.08735 57 1PY 0.09645 -0.07591 0.01178 -0.08913 0.02637 58 1PZ -0.09806 0.12838 -0.07991 0.08707 -0.08037 59 26 H 1S -0.00424 0.00768 -0.04848 0.17934 -0.09394 60 27 H 1S -0.06659 0.03873 -0.01280 -0.14690 0.02255 61 28 C 1S 0.00441 0.03161 0.01019 -0.00473 0.01262 62 1PX 0.14337 0.00827 0.01359 0.01165 -0.24021 63 1PY -0.18676 0.27898 -0.06887 0.19411 0.06609 64 1PZ 0.07562 0.16418 -0.02641 0.24062 0.04164 65 29 H 1S -0.15976 0.16198 -0.03879 0.10585 0.17156 66 30 H 1S 0.05972 0.14056 -0.01445 0.14012 -0.10820 21 22 23 24 25 O O O O O Eigenvalues -- -0.47833 -0.47704 -0.46847 -0.46280 -0.44493 1 1 C 1S 0.01388 0.02349 0.02879 0.02267 0.04194 2 1PX 0.07895 0.05794 0.01772 0.21886 -0.09508 3 1PY -0.12450 -0.04563 -0.15598 -0.11617 0.03142 4 1PZ -0.02551 0.03030 -0.12574 0.17119 -0.16875 5 2 C 1S 0.06033 0.05084 -0.02903 -0.00228 -0.00490 6 1PX 0.05964 0.31766 0.06737 -0.03504 -0.13163 7 1PY 0.00117 -0.30263 0.03185 -0.01723 -0.01897 8 1PZ 0.26579 0.08117 -0.07098 0.00522 0.00359 9 3 C 1S -0.03080 0.01966 0.03100 0.00990 -0.01304 10 1PX 0.00426 0.14479 -0.01198 0.26202 0.09709 11 1PY 0.06591 -0.00467 -0.10147 -0.08434 0.05093 12 1PZ 0.24398 -0.07255 -0.03348 0.13185 0.04114 13 4 C 1S 0.00689 0.01660 0.00166 0.00059 -0.05006 14 1PX -0.12792 -0.07462 0.01699 -0.26427 -0.07190 15 1PY 0.10027 0.00862 0.18268 0.08324 -0.10999 16 1PZ 0.08313 -0.05554 0.06942 -0.01145 -0.01727 17 5 H 1S -0.03925 -0.04035 0.04970 -0.21684 0.16844 18 6 H 1S -0.06204 -0.27792 0.00342 0.00301 0.02800 19 7 C 1S 0.01375 0.04648 -0.01112 -0.06728 -0.01533 20 1PX -0.20207 -0.25142 -0.01511 0.05568 0.12380 21 1PY -0.05034 -0.09091 0.09259 0.28705 0.06138 22 1PZ 0.27135 -0.21035 -0.15062 -0.10628 0.02989 23 8 H 1S -0.24686 0.04986 0.08503 0.05967 0.02561 24 9 H 1S 0.04006 -0.14577 0.00152 0.12838 0.06303 25 10 C 1S -0.01187 -0.02514 0.00206 -0.04843 -0.01140 26 1PX 0.13393 0.08070 -0.04339 0.27721 0.02108 27 1PY 0.06551 -0.00779 -0.11556 -0.11346 -0.02318 28 1PZ -0.21858 0.20391 0.15075 0.16468 -0.04461 29 11 H 1S 0.08786 0.05608 -0.02469 0.20209 0.00981 30 12 H 1S -0.18027 0.10663 0.10330 0.01097 -0.04695 31 13 C 1S -0.02374 -0.07519 0.00741 -0.00018 0.02109 32 1PX 0.31762 0.17650 -0.04283 -0.12458 -0.06328 33 1PY -0.07597 -0.28743 0.06164 0.00767 0.04130 34 1PZ -0.19282 0.22166 0.05429 -0.04232 0.04613 35 14 H 1S 0.02781 0.27141 -0.01976 -0.05652 -0.00974 36 15 H 1S 0.20842 -0.10809 -0.05151 -0.00465 -0.04580 37 16 C 1S -0.02282 -0.05792 0.01031 0.06732 -0.01065 38 1PX -0.30980 -0.17772 0.03864 0.13650 0.08473 39 1PY -0.00547 -0.16383 0.04705 0.26263 0.06218 40 1PZ 0.19260 -0.17325 -0.16658 -0.08383 0.02985 41 17 H 1S 0.00334 0.18602 0.03230 -0.12442 -0.05104 42 18 H 1S 0.20340 -0.09336 -0.12509 -0.08272 -0.01479 43 19 C 1S -0.00240 -0.03664 -0.02582 0.03646 0.02399 44 1PX 0.01757 0.10628 -0.14229 0.08968 0.33084 45 1PY -0.05424 -0.01209 -0.13644 -0.00800 -0.10652 46 1PZ 0.12214 -0.07375 0.32448 -0.04872 0.24490 47 20 H 1S -0.08381 -0.01549 -0.15749 0.00776 -0.27997 48 21 H 1S 0.05771 0.04856 0.04352 0.04491 0.23773 49 22 C 1S -0.02660 -0.00335 -0.00983 -0.02929 0.00930 50 1PX -0.00936 -0.12891 0.06724 0.08621 -0.16580 51 1PY -0.11978 0.01132 -0.31720 -0.08061 0.18513 52 1PZ -0.07055 0.07097 -0.31545 0.21423 -0.11967 53 23 H 1S 0.03516 0.02138 0.07025 0.12788 -0.17275 54 24 H 1S 0.00026 0.06924 0.00649 -0.15115 0.17900 55 25 C 1S -0.02831 -0.01080 -0.00198 -0.02170 -0.00257 56 1PX -0.15269 -0.01759 0.04606 -0.27953 -0.16928 57 1PY 0.13719 0.00220 0.44215 -0.04907 0.04738 58 1PZ 0.10049 -0.02712 0.13005 0.00259 -0.02601 59 26 H 1S -0.07377 -0.03095 -0.01128 -0.16225 -0.11911 60 27 H 1S 0.14354 -0.00650 0.08437 0.16345 0.10514 61 28 C 1S -0.02230 0.02353 -0.01608 0.01634 -0.02409 62 1PX -0.07344 0.13193 -0.19725 0.00630 0.37441 63 1PY 0.01930 -0.03950 -0.22147 0.07048 -0.02529 64 1PZ 0.06692 0.02113 0.19965 -0.10850 0.18276 65 29 H 1S 0.04396 -0.07971 -0.00645 0.03745 -0.23029 66 30 H 1S -0.02517 0.08150 -0.12102 -0.01340 0.29039 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 1 1 C 1S 0.04668 0.02306 0.00520 0.00401 0.00893 2 1PX 0.11007 -0.12828 -0.00232 0.07626 0.03306 3 1PY 0.11090 0.15006 0.04651 -0.01319 -0.01159 4 1PZ 0.06990 0.25387 0.09494 -0.01413 -0.16832 5 2 C 1S -0.02088 0.04502 0.01397 0.00911 0.00219 6 1PX 0.04099 0.03065 -0.00891 0.17808 0.19353 7 1PY 0.00713 0.04877 -0.01675 -0.08138 0.19518 8 1PZ 0.00754 -0.02844 0.06924 0.10551 0.00151 9 3 C 1S 0.01580 -0.01258 0.00106 -0.03193 0.03045 10 1PX -0.05624 -0.02907 0.02684 -0.06634 -0.14574 11 1PY -0.01967 -0.03111 0.01279 0.09241 -0.22063 12 1PZ 0.02055 0.01756 -0.06004 -0.01186 0.03291 13 4 C 1S -0.04449 0.04326 0.01309 0.07282 0.01079 14 1PX 0.04246 -0.01199 -0.00985 0.07700 0.17348 15 1PY 0.10775 -0.28836 -0.05793 0.08820 0.14494 16 1PZ 0.12878 0.07347 -0.00026 0.02021 0.02068 17 5 H 1S -0.05880 -0.02474 -0.04141 -0.03869 0.07890 18 6 H 1S -0.01627 0.05609 -0.02350 -0.14684 0.08066 19 7 C 1S 0.01254 -0.00526 0.02416 -0.01349 0.02623 20 1PX -0.01463 -0.00618 -0.06352 -0.19688 -0.15575 21 1PY -0.04495 -0.18346 0.08625 0.12861 -0.23958 22 1PZ -0.08621 -0.02139 0.23760 -0.08709 0.06102 23 8 H 1S 0.05872 0.00760 -0.18708 -0.03542 -0.10583 24 9 H 1S -0.05895 -0.14462 0.15746 0.02307 -0.16439 25 10 C 1S 0.00776 -0.01056 0.02963 -0.02641 -0.00180 26 1PX -0.08450 0.11714 0.13396 0.23987 0.21252 27 1PY -0.00488 0.25886 -0.20583 -0.07747 0.25603 28 1PZ 0.07350 0.03553 -0.37721 0.09454 -0.11776 29 11 H 1S -0.06229 0.08723 0.12087 0.19693 0.17191 30 12 H 1S 0.07966 0.02391 -0.34578 -0.01431 -0.12142 31 13 C 1S -0.00868 -0.01338 0.02730 0.00588 -0.00207 32 1PX 0.04124 -0.17043 -0.07122 -0.19253 -0.22155 33 1PY -0.01713 -0.22403 0.16953 0.05003 -0.24751 34 1PZ 0.00699 -0.07080 0.39632 -0.13957 0.10212 35 14 H 1S 0.02021 0.05533 0.07616 -0.15143 0.14980 36 15 H 1S 0.00561 0.02906 -0.33937 0.04810 -0.11366 37 16 C 1S -0.00705 -0.00112 0.02983 0.00468 0.03044 38 1PX -0.05447 0.15433 0.10185 0.21563 0.19103 39 1PY -0.04834 0.08030 -0.12379 -0.00928 0.21240 40 1PZ -0.09154 0.09075 -0.21892 0.12798 -0.02973 41 17 H 1S 0.06919 -0.14304 0.15490 -0.08823 -0.16990 42 18 H 1S -0.05120 0.01926 -0.17989 0.04447 -0.08447 43 19 C 1S 0.07692 0.03193 0.00403 -0.01259 -0.00686 44 1PX -0.26772 0.09234 -0.02392 0.13649 -0.13243 45 1PY 0.01355 0.22599 0.09536 -0.17868 -0.17323 46 1PZ 0.27541 0.02916 0.02202 0.05880 0.00879 47 20 H 1S -0.03199 -0.05844 -0.01090 -0.09517 0.06417 48 21 H 1S -0.05363 -0.11507 -0.05998 0.17086 0.03719 49 22 C 1S 0.01062 -0.05917 -0.01002 -0.00344 0.03475 50 1PX 0.23651 -0.17213 -0.02184 -0.21623 0.15863 51 1PY 0.19702 -0.26718 -0.06489 0.16199 0.10283 52 1PZ -0.29774 -0.13930 -0.07411 -0.14085 0.05002 53 23 H 1S -0.26591 0.09012 0.00560 -0.18137 -0.03240 54 24 H 1S -0.06458 0.11362 0.02705 0.22755 -0.10869 55 25 C 1S -0.00320 -0.05613 -0.01279 0.00085 0.04244 56 1PX -0.23288 -0.00337 0.03451 0.26221 -0.07415 57 1PY -0.26135 0.13730 0.00413 -0.13472 -0.01831 58 1PZ 0.26887 0.34048 0.12881 0.08127 -0.18391 59 26 H 1S 0.05446 0.10953 0.07271 0.23650 -0.11478 60 27 H 1S 0.24217 0.14559 0.02938 -0.16082 -0.01296 61 28 C 1S -0.08019 0.00169 -0.00149 -0.02423 -0.00797 62 1PX 0.12491 0.10032 -0.00850 -0.19230 0.01881 63 1PY 0.35186 -0.09482 0.00982 0.13704 0.00103 64 1PZ -0.18930 -0.25870 -0.11042 -0.05713 0.15571 65 29 H 1S 0.07130 -0.12959 0.00253 0.18090 -0.00456 66 30 H 1S 0.06289 -0.05646 -0.04715 -0.12645 0.06929 31 32 33 34 35 O O O V V Eigenvalues -- -0.39602 -0.35392 -0.28276 0.00779 0.07587 1 1 C 1S -0.01867 -0.04533 -0.04704 0.09276 -0.09172 2 1PX -0.14338 -0.19230 -0.35837 0.34941 -0.16342 3 1PY 0.15008 -0.14952 -0.47571 0.43713 -0.12972 4 1PZ -0.03741 -0.00620 0.17174 -0.21986 0.05105 5 2 C 1S 0.00113 0.01124 0.01310 0.00611 -0.01397 6 1PX 0.17762 -0.13989 0.10247 0.10965 0.14839 7 1PY -0.14705 0.14447 -0.11545 -0.15500 -0.14762 8 1PZ 0.09035 0.44821 -0.37250 -0.37915 -0.49484 9 3 C 1S 0.00047 0.02576 0.03683 -0.00959 0.00443 10 1PX -0.18536 -0.22352 -0.01272 -0.03896 -0.19254 11 1PY 0.17145 0.19446 -0.05011 0.06370 0.21281 12 1PZ -0.14831 0.48490 -0.23104 0.22211 0.58686 13 4 C 1S 0.03197 -0.01545 -0.03611 -0.07452 0.05243 14 1PX 0.23421 -0.04542 -0.10422 -0.10854 0.06820 15 1PY -0.10616 -0.04162 0.02959 -0.04716 0.05846 16 1PZ -0.00120 0.34605 0.49982 0.51769 -0.38434 17 5 H 1S 0.12148 0.09831 0.08641 0.02042 -0.01857 18 6 H 1S -0.20065 -0.00686 -0.00130 0.00151 -0.00732 19 7 C 1S 0.00409 0.00082 -0.00039 -0.00489 -0.00354 20 1PX -0.21996 0.04194 -0.02766 -0.00340 -0.01767 21 1PY 0.16875 -0.05240 0.02902 0.01333 0.01446 22 1PZ -0.07214 -0.17541 0.07699 0.01876 -0.01028 23 8 H 1S -0.04667 0.15999 -0.08855 -0.06555 -0.09190 24 9 H 1S 0.06838 -0.11337 0.06396 0.05341 0.06525 25 10 C 1S -0.00880 0.00363 0.00909 0.00909 0.01709 26 1PX 0.14556 -0.00041 -0.00269 -0.00455 -0.01019 27 1PY -0.17328 -0.04789 0.01558 0.00890 0.02684 28 1PZ 0.07430 0.04415 -0.02280 -0.00861 -0.02015 29 11 H 1S 0.13049 0.00731 0.00037 -0.00094 0.00526 30 12 H 1S -0.00696 0.03383 -0.01540 -0.00382 -0.00317 31 13 C 1S 0.00796 0.01221 0.00647 0.00816 0.02052 32 1PX -0.11384 -0.09749 -0.00625 -0.01390 -0.03881 33 1PY 0.15548 0.01454 0.01206 0.00304 0.00141 34 1PZ -0.14560 0.01935 -0.00066 0.00127 -0.00077 35 14 H 1S -0.20481 -0.02486 -0.00686 -0.00239 0.00579 36 15 H 1S 0.06438 -0.04366 0.00228 -0.00383 -0.00229 37 16 C 1S -0.00432 -0.01500 -0.01687 -0.01777 0.00443 38 1PX 0.13963 0.08993 0.01554 0.00825 -0.02966 39 1PY -0.20844 -0.11494 -0.02232 -0.03557 0.03208 40 1PZ 0.16912 -0.16877 0.05785 -0.00329 -0.01517 41 17 H 1S 0.00923 0.12690 -0.03244 0.02519 0.08054 42 18 H 1S 0.10110 -0.17603 0.04630 -0.03886 -0.10371 43 19 C 1S 0.02333 -0.01987 -0.05092 0.07575 -0.03203 44 1PX -0.15397 0.00307 -0.05514 0.08517 0.00004 45 1PY 0.10675 0.00668 -0.11787 0.13429 -0.02322 46 1PZ -0.00495 -0.10659 -0.04936 -0.02546 -0.02972 47 20 H 1S 0.08272 0.07667 0.06250 0.07189 -0.05731 48 21 H 1S -0.13986 -0.01256 0.03661 -0.03814 0.02514 49 22 C 1S 0.02318 -0.03684 -0.06259 -0.01659 0.02757 50 1PX 0.19982 -0.06542 -0.06989 -0.05188 0.05041 51 1PY -0.06895 -0.01762 -0.00305 0.02140 -0.02309 52 1PZ 0.03333 0.10034 0.07982 0.07633 -0.07687 53 23 H 1S 0.07842 0.04227 0.00890 0.02116 -0.00568 54 24 H 1S -0.16187 0.00037 -0.00077 0.02290 -0.01016 55 25 C 1S 0.01723 -0.03003 -0.06970 0.03399 -0.00392 56 1PX -0.18175 -0.01151 -0.04841 0.03232 -0.01404 57 1PY 0.09201 -0.03331 -0.11669 0.10899 -0.04208 58 1PZ -0.07768 0.01204 0.08592 -0.04954 0.00059 59 26 H 1S -0.16522 -0.00813 0.00846 -0.02230 0.01340 60 27 H 1S 0.11398 -0.00739 0.02547 -0.02367 0.01721 61 28 C 1S 0.01555 -0.03722 -0.03456 -0.06735 0.05064 62 1PX 0.18070 -0.01861 0.04373 -0.04354 0.02131 63 1PY -0.11056 0.04261 0.09249 0.02365 -0.02069 64 1PZ 0.03747 0.08698 0.06737 0.13066 -0.10561 65 29 H 1S -0.16810 0.02642 0.02341 0.02395 -0.01822 66 30 H 1S 0.11435 0.03387 0.08077 -0.06510 0.03103 36 37 38 39 40 V V V V V Eigenvalues -- 0.14205 0.14540 0.14955 0.15424 0.15581 1 1 C 1S -0.03827 0.06907 0.04088 -0.06648 0.00161 2 1PX -0.04268 -0.09072 0.03823 -0.04048 -0.04546 3 1PY -0.06647 0.13963 0.01002 -0.01608 -0.04084 4 1PZ 0.00723 0.23712 0.07100 -0.03771 0.04780 5 2 C 1S -0.01819 -0.06803 0.08736 0.00447 0.03686 6 1PX 0.02281 -0.04558 0.24401 0.04387 0.10958 7 1PY 0.04418 0.07410 -0.00308 0.06843 -0.03634 8 1PZ 0.02310 -0.02277 0.04297 -0.00201 0.01348 9 3 C 1S -0.02106 -0.03752 -0.04142 -0.04900 0.04258 10 1PX 0.04999 -0.06412 0.25658 0.02203 0.05228 11 1PY 0.03170 0.15894 -0.07768 0.13511 -0.10229 12 1PZ -0.04682 -0.08743 0.14495 -0.02667 0.09344 13 4 C 1S -0.08670 -0.12232 0.14776 0.07643 0.03459 14 1PX 0.09798 0.05905 0.24350 0.02897 0.06825 15 1PY 0.18275 0.29038 -0.03179 -0.00015 0.02949 16 1PZ 0.10392 -0.03338 0.06485 0.00046 -0.06146 17 5 H 1S 0.01742 0.01350 0.07189 0.00182 -0.00501 18 6 H 1S -0.01108 -0.07098 0.08339 -0.08009 0.09109 19 7 C 1S -0.00620 0.00273 -0.04660 -0.09776 0.05733 20 1PX 0.00919 -0.10734 0.27870 -0.02844 0.16456 21 1PY 0.01546 0.07445 -0.05662 0.23764 -0.20425 22 1PZ -0.00171 -0.07142 0.12312 -0.13248 0.16625 23 8 H 1S 0.00094 -0.00206 -0.02360 -0.02729 0.00528 24 9 H 1S -0.01992 -0.02763 -0.03643 -0.11330 0.04882 25 10 C 1S -0.00880 0.01303 -0.09352 -0.04315 -0.04022 26 1PX 0.01252 -0.01958 0.13826 0.07730 0.04563 27 1PY 0.03848 0.12316 0.02997 0.50467 -0.30863 28 1PZ 0.00554 -0.03949 0.12917 -0.01710 0.10671 29 11 H 1S -0.01021 0.02908 -0.13309 -0.05044 -0.04831 30 12 H 1S -0.00002 -0.00086 -0.00233 -0.00235 -0.00567 31 13 C 1S -0.00552 0.03037 -0.07388 0.06153 -0.07523 32 1PX 0.05086 -0.03254 0.39748 0.30477 0.03952 33 1PY 0.02944 0.06266 0.09254 0.34133 -0.15667 34 1PZ 0.00881 0.00641 0.06006 0.11066 -0.02831 35 14 H 1S 0.01018 0.06033 -0.06452 0.08808 -0.09847 36 15 H 1S -0.00256 0.00053 -0.00952 0.00294 -0.00328 37 16 C 1S 0.02196 0.04849 0.07555 0.10125 -0.01290 38 1PX 0.03156 -0.09035 0.37522 0.17796 0.10802 39 1PY 0.04080 0.16727 -0.09550 0.13662 -0.10481 40 1PZ -0.01434 -0.06729 0.06849 -0.02803 0.05605 41 17 H 1S 0.01743 0.03572 0.06429 0.12632 -0.02416 42 18 H 1S 0.01890 0.01872 0.00100 0.02664 -0.01971 43 19 C 1S -0.14758 0.07964 -0.04495 0.05219 0.02246 44 1PX 0.40733 0.17814 0.08280 -0.15238 -0.08513 45 1PY 0.08632 0.23542 -0.04312 0.02318 0.01549 46 1PZ -0.39660 -0.04324 -0.06971 0.16954 0.12697 47 20 H 1S 0.00369 0.03062 0.02999 0.03350 0.06939 48 21 H 1S 0.00613 0.06896 -0.05863 0.04569 0.05083 49 22 C 1S 0.20309 0.15257 0.02642 -0.04125 0.13069 50 1PX 0.36143 0.14311 0.07017 -0.11213 0.05706 51 1PY 0.04528 0.20688 -0.09752 0.12592 0.38364 52 1PZ -0.34405 0.10432 -0.13143 0.21723 0.34141 53 23 H 1S 0.12480 -0.01215 -0.05681 0.03552 0.05474 54 24 H 1S 0.06759 0.05624 0.01495 -0.01669 0.04352 55 25 C 1S 0.06504 -0.25522 -0.06122 0.03635 -0.12676 56 1PX 0.11146 -0.04156 -0.06864 0.06337 0.11147 57 1PY 0.27781 -0.09758 -0.27186 0.26851 0.43751 58 1PZ -0.11993 0.39469 0.06036 -0.01252 0.26782 59 26 H 1S 0.02255 -0.08204 -0.02875 0.01854 -0.03907 60 27 H 1S 0.12029 -0.05877 0.00817 -0.02787 -0.04722 61 28 C 1S -0.13664 0.05933 0.06337 -0.04708 -0.03615 62 1PX 0.10173 -0.15042 -0.07847 0.07295 0.05054 63 1PY 0.27109 -0.22736 -0.20103 0.17122 0.14977 64 1PZ -0.14079 0.36219 0.16639 -0.14842 -0.06230 65 29 H 1S -0.00510 -0.04171 0.03081 -0.02891 -0.05278 66 30 H 1S -0.01578 -0.02840 0.01230 -0.01950 -0.06056 41 42 43 44 45 V V V V V Eigenvalues -- 0.16830 0.17242 0.17834 0.18253 0.18867 1 1 C 1S -0.10087 -0.03098 0.06212 -0.02957 0.20060 2 1PX -0.10328 -0.05951 0.01731 -0.07761 -0.15407 3 1PY 0.08446 0.02723 0.01071 -0.02414 0.27174 4 1PZ 0.03348 -0.00022 -0.03939 -0.00123 0.44911 5 2 C 1S 0.03226 -0.21772 -0.04813 0.00567 0.05187 6 1PX 0.10777 -0.27384 -0.17821 0.22241 0.02807 7 1PY 0.05576 0.02829 -0.09947 0.06269 -0.04409 8 1PZ 0.00086 -0.09965 -0.04104 0.06696 0.01885 9 3 C 1S -0.23145 0.11770 0.15681 0.29755 0.02188 10 1PX -0.07396 -0.09148 -0.26497 0.04836 -0.02370 11 1PY 0.32752 -0.02378 -0.15918 -0.18853 -0.06462 12 1PZ -0.13899 -0.00014 -0.02407 0.03798 0.03366 13 4 C 1S 0.04774 -0.11889 -0.16170 -0.24059 0.20253 14 1PX 0.05869 -0.07008 -0.26244 0.07559 -0.16664 15 1PY 0.19727 0.16192 -0.06742 0.37227 -0.03505 16 1PZ 0.04597 -0.03350 -0.07447 -0.04143 -0.09855 17 5 H 1S 0.02392 -0.03475 -0.08991 -0.04574 -0.03054 18 6 H 1S -0.04472 0.00510 0.05977 0.06974 0.01923 19 7 C 1S 0.12255 0.13889 0.18933 -0.06728 -0.03981 20 1PX 0.15495 -0.34059 -0.16312 0.16898 0.04701 21 1PY -0.26674 -0.07927 -0.21497 0.08893 0.03436 22 1PZ 0.23705 -0.06619 0.17916 0.00450 -0.02857 23 8 H 1S 0.03323 0.03624 0.13045 -0.04617 -0.02517 24 9 H 1S 0.00181 0.07400 -0.03020 -0.07329 0.00852 25 10 C 1S -0.16044 0.06864 -0.24668 0.02229 0.02388 26 1PX 0.13541 -0.04461 0.18829 0.00658 -0.00599 27 1PY -0.22157 -0.14796 0.12490 0.06249 0.01390 28 1PZ 0.26001 -0.09883 0.37602 -0.01182 -0.04274 29 11 H 1S -0.04058 -0.01795 0.00225 -0.02351 -0.01451 30 12 H 1S -0.06317 0.06959 -0.16440 -0.01197 0.02330 31 13 C 1S 0.00616 -0.24018 0.16738 0.08383 -0.00296 32 1PX -0.00981 0.38807 0.07490 -0.10159 0.00307 33 1PY 0.02769 -0.21662 0.28896 0.02489 -0.01490 34 1PZ 0.01481 -0.10239 0.22331 0.07210 -0.00614 35 14 H 1S 0.01408 -0.05766 -0.09435 -0.07452 -0.00713 36 15 H 1S 0.02189 -0.11392 0.14537 0.06410 -0.00764 37 16 C 1S 0.14575 0.16844 -0.04554 -0.17880 -0.01546 38 1PX -0.10809 0.44918 0.03416 -0.03161 0.01809 39 1PY 0.37113 -0.00096 -0.08252 -0.24931 -0.04136 40 1PZ -0.17843 -0.03174 0.10230 0.17801 0.02785 41 17 H 1S 0.07041 -0.00871 0.04471 -0.00182 -0.00476 42 18 H 1S 0.06909 0.07965 -0.07687 -0.08639 -0.01584 43 19 C 1S 0.10299 0.11254 -0.04678 0.20677 -0.06705 44 1PX -0.01165 0.02675 -0.02833 0.06091 -0.14995 45 1PY 0.16427 0.14498 -0.03373 0.41467 -0.12661 46 1PZ 0.09541 0.03009 -0.11910 0.08602 -0.09140 47 20 H 1S 0.00672 -0.04774 -0.10336 -0.03518 -0.13080 48 21 H 1S 0.05671 0.04987 0.04218 0.17492 0.04817 49 22 C 1S -0.13472 -0.07247 0.05058 -0.13645 -0.00619 50 1PX -0.15853 -0.09490 0.05331 -0.19207 -0.06245 51 1PY -0.12090 -0.05663 0.02892 -0.06191 -0.00647 52 1PZ -0.01369 -0.01024 -0.04687 -0.01464 -0.10280 53 23 H 1S 0.01878 0.02356 0.01212 0.08147 0.06854 54 24 H 1S -0.04917 -0.03654 -0.00808 -0.08833 -0.10717 55 25 C 1S 0.10861 0.05162 -0.02876 0.07421 0.12192 56 1PX -0.03089 -0.02720 0.00092 -0.06227 -0.05480 57 1PY -0.03364 -0.02578 -0.02204 -0.03659 0.08498 58 1PZ -0.17931 -0.08431 0.05124 -0.12578 -0.14310 59 26 H 1S 0.05635 0.03648 -0.01772 0.07879 0.07728 60 27 H 1S -0.01439 -0.01840 0.00297 -0.04696 -0.09262 61 28 C 1S -0.04872 -0.01883 0.02059 -0.02283 -0.23521 62 1PX 0.00029 -0.01341 -0.01899 -0.02239 -0.11192 63 1PY 0.08576 0.03204 -0.03993 0.04712 0.33894 64 1PZ -0.02058 -0.01494 0.02227 -0.03560 0.41326 65 29 H 1S -0.03142 -0.02171 -0.00076 -0.03414 -0.19355 66 30 H 1S 0.02751 0.02765 0.00322 0.05219 -0.03334 46 47 48 49 50 V V V V V Eigenvalues -- 0.19758 0.20397 0.20679 0.21190 0.21422 1 1 C 1S -0.00516 0.04892 -0.00152 0.01541 -0.06181 2 1PX -0.00314 -0.07935 0.02677 0.07222 -0.08303 3 1PY -0.03055 0.02980 0.01974 -0.07392 0.08012 4 1PZ 0.18781 0.08098 0.10835 0.09087 -0.08417 5 2 C 1S -0.16497 0.07243 -0.00426 -0.01110 -0.01330 6 1PX -0.25074 0.08059 0.04786 -0.12086 -0.06595 7 1PY -0.08290 0.01352 0.06897 -0.13158 -0.04354 8 1PZ -0.06001 0.01184 0.00225 0.04290 0.08134 9 3 C 1S -0.17351 0.12986 0.06543 -0.11247 -0.05044 10 1PX 0.31397 -0.19220 -0.02240 0.00807 0.01048 11 1PY -0.11003 -0.00664 0.04795 -0.11098 -0.06640 12 1PZ 0.13431 -0.01551 -0.04409 0.05968 -0.07179 13 4 C 1S 0.13180 -0.12508 -0.02393 -0.05479 0.09852 14 1PX 0.31823 -0.16032 -0.04460 0.15083 -0.06806 15 1PY 0.09526 0.11014 -0.04228 0.00257 0.05647 16 1PZ 0.01633 -0.11829 -0.03926 -0.01840 0.05303 17 5 H 1S 0.14789 -0.05965 0.09762 0.11728 -0.08348 18 6 H 1S 0.09722 -0.03650 -0.03356 0.09559 0.05376 19 7 C 1S 0.04913 0.01387 -0.00038 0.01519 -0.00749 20 1PX -0.28901 0.10250 0.03446 -0.03053 0.02963 21 1PY -0.05292 0.00277 0.03707 -0.26075 -0.21486 22 1PZ 0.03548 -0.01462 0.00707 -0.22589 -0.29934 23 8 H 1S 0.16591 -0.08160 -0.01250 -0.19611 -0.27269 24 9 H 1S 0.03682 -0.02153 -0.03972 0.32620 0.32682 25 10 C 1S -0.05897 0.00176 0.03753 -0.11977 -0.04186 26 1PX -0.12368 0.13512 -0.03963 0.25229 0.15028 27 1PY 0.06142 0.01926 -0.04018 0.04623 0.00219 28 1PZ 0.11984 -0.01057 -0.03608 -0.02004 -0.11401 29 11 H 1S 0.19321 -0.14361 0.00995 -0.16204 -0.11924 30 12 H 1S -0.15003 0.06771 -0.00109 0.19858 0.19453 31 13 C 1S 0.01994 0.05439 -0.04001 0.07454 -0.01475 32 1PX -0.06554 0.03743 0.00733 -0.04943 -0.03582 33 1PY 0.05164 0.05759 -0.10184 0.24207 -0.01601 34 1PZ 0.10097 -0.02721 0.04752 -0.16409 0.09163 35 14 H 1S -0.02281 0.00998 -0.07944 0.23578 -0.04635 36 15 H 1S 0.12579 -0.07341 0.06443 -0.17331 0.10783 37 16 C 1S -0.03696 0.06846 -0.00913 -0.03719 -0.02713 38 1PX -0.10089 -0.00672 0.04020 -0.06554 -0.00800 39 1PY -0.07216 -0.15237 0.12960 -0.12993 0.16852 40 1PZ 0.12832 -0.15919 0.16567 -0.13081 0.28473 41 17 H 1S 0.02964 -0.22599 0.18978 -0.16904 0.28138 42 18 H 1S -0.14874 0.10372 -0.12570 0.12155 -0.24727 43 19 C 1S 0.03644 0.10639 -0.02608 0.05843 -0.12698 44 1PX 0.13190 0.22937 -0.17514 -0.01639 -0.02798 45 1PY 0.02700 -0.11912 0.10852 0.07634 0.05186 46 1PZ 0.22229 0.19061 -0.07394 0.00262 0.01151 47 20 H 1S 0.25001 0.20279 -0.14177 -0.04594 0.08662 48 21 H 1S -0.12612 -0.30228 0.19672 0.04296 0.11010 49 22 C 1S -0.06984 -0.04641 -0.04297 -0.02977 0.00469 50 1PX -0.01308 0.14355 -0.01360 -0.12678 0.12980 51 1PY -0.11329 -0.25310 -0.06024 0.11369 -0.13094 52 1PZ 0.08158 0.20848 0.04462 -0.08264 0.08436 53 23 H 1S -0.09005 -0.29915 -0.04178 0.16391 -0.16100 54 24 H 1S 0.08901 0.30248 0.04792 -0.14533 0.16317 55 25 C 1S 0.07141 0.06831 0.04272 -0.01436 0.01793 56 1PX 0.04687 0.15742 0.37393 0.03403 0.02301 57 1PY 0.01941 -0.01018 -0.10585 -0.01326 -0.01293 58 1PZ -0.09391 -0.07797 -0.03311 -0.01885 0.00843 59 26 H 1S -0.02446 -0.13818 -0.33577 -0.01190 -0.03360 60 27 H 1S 0.02899 0.12576 0.32166 0.04731 0.00684 61 28 C 1S -0.08650 -0.05070 -0.04690 -0.04238 0.03596 62 1PX 0.04392 0.04053 0.33669 0.17384 -0.18382 63 1PY 0.11550 0.10697 -0.01756 -0.03568 0.02705 64 1PZ 0.08577 0.07535 0.14559 0.07302 -0.09204 65 29 H 1S 0.01146 -0.00957 0.29864 0.18149 -0.17655 66 30 H 1S -0.05738 -0.06439 -0.32585 -0.14802 0.16670 51 52 53 54 55 V V V V V Eigenvalues -- 0.21840 0.22376 0.22563 0.22757 0.23053 1 1 C 1S -0.15827 0.17810 0.04576 0.10075 -0.14737 2 1PX -0.15423 0.13442 0.02561 -0.08223 -0.07776 3 1PY 0.16515 -0.14705 -0.03750 0.04683 0.06384 4 1PZ -0.09260 0.06871 0.01396 -0.04056 -0.03174 5 2 C 1S -0.00986 -0.12254 -0.04039 0.04470 0.32486 6 1PX 0.01724 0.08973 0.11796 0.05820 -0.01999 7 1PY -0.13940 0.09176 0.03531 -0.03501 -0.26681 8 1PZ 0.03397 -0.01592 0.06790 0.03387 0.09213 9 3 C 1S -0.04653 0.17377 0.08020 0.04030 -0.21383 10 1PX 0.05646 -0.00511 -0.03975 -0.12061 -0.29412 11 1PY -0.12625 0.07955 0.06345 -0.02041 -0.23142 12 1PZ 0.05953 -0.02965 -0.02536 -0.03880 -0.04508 13 4 C 1S 0.21274 -0.20186 -0.07732 -0.04414 0.01056 14 1PX -0.07035 0.03304 -0.01759 -0.10414 -0.11091 15 1PY 0.15162 -0.17786 -0.03324 -0.01543 0.17278 16 1PZ 0.06368 -0.05686 -0.01989 -0.06586 -0.00656 17 5 H 1S -0.06972 0.01446 -0.00337 -0.18215 0.03476 18 6 H 1S 0.14705 0.05234 0.07111 0.02588 -0.01515 19 7 C 1S -0.07459 0.04205 -0.05333 -0.04286 -0.22180 20 1PX -0.03248 -0.00129 0.17046 0.06985 0.07200 21 1PY 0.02314 -0.01222 -0.17786 -0.01250 0.03006 22 1PZ 0.11549 0.11227 -0.28831 -0.00563 0.05102 23 8 H 1S 0.16590 0.06065 -0.28433 -0.01174 0.15001 24 9 H 1S -0.02096 -0.07450 0.28251 0.03047 0.09259 25 10 C 1S -0.06148 -0.08457 -0.06468 -0.03444 0.01288 26 1PX -0.12345 0.00000 -0.41063 -0.12796 -0.13743 27 1PY 0.01077 -0.08838 0.07150 -0.01242 0.03075 28 1PZ 0.07026 0.01553 0.19910 0.03316 -0.02652 29 11 H 1S 0.15957 0.05315 0.42160 0.13478 0.10420 30 12 H 1S -0.07120 0.05654 -0.28688 -0.04725 -0.03429 31 13 C 1S -0.01977 -0.05580 -0.09130 -0.06115 -0.06910 32 1PX -0.01887 -0.05728 0.05611 0.02647 0.09210 33 1PY 0.16634 0.15645 0.01104 0.03830 -0.00305 34 1PZ -0.27234 -0.34183 0.09026 -0.11165 -0.08277 35 14 H 1S 0.29054 0.34528 -0.00251 0.11830 0.06936 36 15 H 1S -0.22034 -0.23855 0.12724 -0.06119 -0.05259 37 16 C 1S -0.10580 -0.17757 -0.06044 -0.01286 0.19874 38 1PX 0.03561 0.07710 0.11223 0.06764 0.02349 39 1PY -0.10350 0.14331 0.00613 0.08034 0.04558 40 1PZ -0.08954 0.20975 -0.15037 0.10996 0.14383 41 17 H 1S -0.07113 0.34772 0.00473 0.14549 -0.02522 42 18 H 1S 0.16652 -0.03990 0.20867 -0.06538 -0.24235 43 19 C 1S -0.08487 -0.04290 0.06393 -0.13201 -0.02549 44 1PX -0.17203 0.02837 -0.00990 0.18505 0.09672 45 1PY 0.11765 0.03157 -0.01166 -0.09525 0.02320 46 1PZ -0.10437 0.02737 -0.04732 0.27695 0.02500 47 20 H 1S -0.10986 0.06459 -0.08380 0.38182 0.08171 48 21 H 1S 0.26250 -0.00861 -0.03901 -0.13042 -0.00593 49 22 C 1S -0.02066 0.04276 0.02231 -0.13012 0.07825 50 1PX 0.10196 0.07305 0.02957 -0.12936 -0.01812 51 1PY -0.08256 -0.13142 -0.04986 0.24566 -0.05688 52 1PZ 0.08825 0.07039 0.05228 -0.19674 -0.03151 53 23 H 1S -0.10574 -0.16517 -0.07770 0.36099 -0.07131 54 24 H 1S 0.14774 0.07516 0.03753 -0.13085 -0.06573 55 25 C 1S -0.02745 0.05187 0.00471 -0.11799 0.11119 56 1PX 0.18977 -0.18337 -0.05673 0.21324 -0.18838 57 1PY -0.06550 0.07950 0.03498 -0.10924 0.03451 58 1PZ 0.00025 -0.01718 -0.00671 -0.06797 0.08207 59 26 H 1S -0.14839 0.12801 0.04436 -0.06510 0.03405 60 27 H 1S 0.18295 -0.18159 -0.04955 0.28270 -0.24838 61 28 C 1S 0.05888 -0.05570 -0.01910 -0.05155 0.07431 62 1PX -0.14033 0.05663 0.05099 -0.10098 0.23108 63 1PY -0.00364 0.04720 0.00161 -0.04601 -0.03750 64 1PZ -0.09053 0.06701 0.02165 0.02948 -0.00543 65 29 H 1S -0.14242 0.05152 0.04751 -0.01012 0.13073 66 30 H 1S 0.11843 -0.05268 -0.04017 0.11711 -0.21065 56 57 58 59 60 V V V V V Eigenvalues -- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S 0.07688 0.28747 -0.10017 -0.01308 -0.13295 2 1PX 0.00917 0.17068 -0.02717 -0.15076 0.09847 3 1PY -0.07499 -0.20530 0.08262 0.13613 -0.01730 4 1PZ -0.03454 0.08178 0.02652 0.00672 -0.00282 5 2 C 1S -0.00574 0.26902 -0.06218 -0.10047 0.08180 6 1PX 0.01859 -0.05209 0.01962 0.07439 -0.02402 7 1PY 0.06885 -0.15316 0.01968 -0.09700 0.14257 8 1PZ -0.00446 0.00741 0.00671 0.05258 -0.03942 9 3 C 1S -0.00310 -0.22743 0.04493 -0.00028 0.06071 10 1PX 0.03712 -0.19648 0.03599 0.01487 0.00682 11 1PY 0.06193 -0.11517 0.02889 0.01757 -0.01586 12 1PZ -0.03773 0.01903 -0.01536 -0.02341 -0.00683 13 4 C 1S -0.06765 -0.26792 0.08158 0.08872 -0.00119 14 1PX 0.11234 0.25685 -0.07194 -0.05240 -0.04824 15 1PY 0.02286 -0.17448 0.05292 0.11253 0.02071 16 1PZ 0.04717 -0.04417 -0.00555 0.01020 -0.00100 17 5 H 1S -0.04985 -0.03355 0.05267 -0.10615 0.17199 18 6 H 1S -0.04793 -0.11100 0.03979 0.18434 -0.18431 19 7 C 1S -0.00740 -0.19100 0.05022 -0.05269 -0.07373 20 1PX 0.01966 0.00511 0.00916 -0.03334 -0.01150 21 1PY -0.04359 0.00362 0.00974 0.02221 -0.05856 22 1PZ -0.00944 0.05514 -0.01291 0.04500 -0.01603 23 8 H 1S -0.01280 0.16058 -0.04531 0.07509 0.04071 24 9 H 1S 0.03904 0.09811 -0.03510 -0.00187 0.09997 25 10 C 1S -0.00705 0.03202 -0.00180 -0.03457 0.15345 26 1PX -0.04945 -0.03606 -0.00122 0.02486 0.02536 27 1PY -0.02226 0.03827 -0.01545 -0.01599 -0.01286 28 1PZ 0.04923 -0.04307 0.01419 -0.09185 0.09305 29 11 H 1S 0.04356 0.00633 0.00201 -0.00385 -0.11891 30 12 H 1S -0.04418 -0.00564 -0.00631 0.10084 -0.16336 31 13 C 1S -0.10947 0.01628 -0.03659 -0.10278 -0.13892 32 1PX 0.01748 0.05571 -0.00674 -0.04176 -0.04054 33 1PY 0.10005 -0.06857 0.03228 0.03692 0.05879 34 1PZ -0.11833 0.03730 -0.02594 0.05822 -0.04285 35 14 H 1S 0.19727 -0.08276 0.05825 0.06630 0.15542 36 15 H 1S -0.01448 -0.00725 0.01091 0.12583 0.07651 37 16 C 1S 0.24326 0.05796 0.05474 0.01820 0.05198 38 1PX -0.07878 0.02730 -0.02266 -0.00139 0.01682 39 1PY -0.04879 0.08065 -0.02956 0.01893 -0.04207 40 1PZ 0.19505 -0.04984 0.06162 0.04342 0.08071 41 17 H 1S -0.07259 -0.01884 -0.01739 0.04464 -0.01684 42 18 H 1S -0.33522 0.01058 -0.09529 -0.06111 -0.10501 43 19 C 1S 0.37746 0.06206 0.09678 0.17446 0.04405 44 1PX 0.01586 -0.10195 -0.08172 -0.00131 -0.02683 45 1PY -0.13244 0.17735 -0.08304 -0.11327 -0.02458 46 1PZ -0.16065 -0.02552 -0.00955 -0.07926 -0.01308 47 20 H 1S -0.34904 -0.10071 -0.12387 -0.15909 -0.05418 48 21 H 1S -0.30654 0.12865 -0.08554 -0.17216 -0.02619 49 22 C 1S 0.06205 -0.15648 -0.48015 0.11643 -0.06728 50 1PX -0.12757 0.11000 0.29217 -0.01873 0.05694 51 1PY 0.02735 -0.01644 0.15923 0.00179 0.04799 52 1PZ 0.01497 0.10151 -0.02292 0.13123 0.04912 53 23 H 1S -0.00519 0.03267 0.40683 -0.12821 0.04088 54 24 H 1S -0.12253 0.21803 0.50134 -0.04747 0.08523 55 25 C 1S 0.13096 -0.08554 0.10581 -0.32428 -0.33543 56 1PX 0.18417 0.05887 -0.14977 -0.04140 -0.05038 57 1PY -0.02304 0.01386 -0.04139 0.12673 -0.03195 58 1PZ 0.11401 -0.12022 0.02572 -0.19374 -0.21263 59 26 H 1S -0.25952 0.07185 -0.00642 0.35303 0.35226 60 27 H 1S 0.00570 0.13729 -0.19043 0.22337 0.26813 61 28 C 1S 0.00292 -0.18227 -0.07629 -0.27738 0.34451 62 1PX -0.15188 -0.18224 0.07930 0.08551 0.00436 63 1PY 0.08306 0.01884 -0.09539 -0.23715 0.11609 64 1PZ -0.05639 0.02691 -0.01695 -0.01530 0.09064 65 29 H 1S -0.14403 -0.01118 0.15467 0.35060 -0.29051 66 30 H 1S 0.12058 0.23823 0.02735 0.17242 -0.29787 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.08687 -0.02788 -0.00174 -0.05188 -0.35510 2 1PX -0.09104 0.03254 -0.09949 0.02789 0.32163 3 1PY 0.04330 -0.05094 0.07305 -0.00924 0.02925 4 1PZ -0.02733 -0.02329 -0.04699 0.02495 0.29842 5 2 C 1S 0.02793 -0.09664 0.07564 -0.14247 0.04086 6 1PX 0.02830 0.16115 0.03029 0.08399 0.04666 7 1PY 0.18044 -0.13120 0.32751 -0.21825 0.07022 8 1PZ -0.05438 0.06929 -0.09681 0.11671 -0.01333 9 3 C 1S 0.08840 0.02639 0.13086 -0.03845 0.11604 10 1PX 0.07087 -0.06120 0.14707 -0.04392 -0.08324 11 1PY 0.03424 0.02818 0.03833 0.02000 -0.01596 12 1PZ 0.02603 -0.00465 0.01314 -0.04317 -0.02877 13 4 C 1S 0.03504 -0.05738 0.08716 -0.01670 -0.01825 14 1PX -0.01321 -0.01256 -0.03080 -0.01342 -0.20225 15 1PY -0.02561 0.02158 0.04969 0.03289 0.03827 16 1PZ -0.00431 -0.00651 0.01975 0.00223 -0.07416 17 5 H 1S -0.15124 0.04126 -0.09674 0.07263 0.60689 18 6 H 1S -0.16963 0.24152 -0.31679 0.31907 -0.07903 19 7 C 1S -0.23306 -0.28833 -0.27530 -0.09581 -0.06938 20 1PX -0.10220 -0.10437 -0.08336 -0.06120 0.01447 21 1PY -0.09995 -0.04451 -0.23117 0.04204 -0.03691 22 1PZ 0.00341 0.13824 0.06612 -0.09884 0.02675 23 8 H 1S 0.19144 0.30811 0.24828 0.03090 0.05020 24 9 H 1S 0.23102 0.15631 0.30332 0.07721 0.05134 25 10 C 1S 0.33616 -0.11100 -0.15800 0.36924 -0.02983 26 1PX 0.11212 0.04484 -0.03088 0.07703 -0.01891 27 1PY -0.00107 0.00544 0.09468 0.10315 0.00030 28 1PZ 0.11881 -0.23517 -0.02839 0.19903 -0.01667 29 11 H 1S -0.30555 0.02128 0.12308 -0.27201 0.02994 30 12 H 1S -0.28434 0.25122 0.09790 -0.36923 0.02316 31 13 C 1S -0.27076 -0.13259 0.34235 0.25348 -0.02214 32 1PX -0.12863 -0.08904 0.09925 0.03980 0.00272 33 1PY 0.07684 0.02353 -0.08118 -0.18314 0.02017 34 1PZ 0.03825 0.19598 -0.07094 -0.13652 0.00010 35 14 H 1S 0.22895 0.01393 -0.24484 -0.19461 0.02234 36 15 H 1S 0.24906 0.25101 -0.31486 -0.29209 0.01325 37 16 C 1S -0.03052 -0.19203 -0.08566 -0.10369 -0.01618 38 1PX 0.05721 0.09408 -0.06221 -0.03588 0.03193 39 1PY -0.05616 0.10716 -0.03337 0.14928 -0.02078 40 1PZ -0.04244 -0.11840 0.04871 0.03346 0.01745 41 17 H 1S -0.04134 0.17614 0.05557 0.18120 0.01206 42 18 H 1S 0.06976 0.23859 -0.00008 0.05131 0.00343 43 19 C 1S -0.11275 0.13818 0.05044 0.11054 -0.04534 44 1PX 0.00008 0.04784 0.00137 0.02927 0.02864 45 1PY 0.03370 -0.08107 -0.06695 -0.06767 -0.03523 46 1PZ 0.03323 -0.01278 -0.02028 -0.02222 0.02986 47 20 H 1S 0.09544 -0.07633 -0.04374 -0.07037 0.04646 48 21 H 1S 0.09350 -0.18158 -0.07967 -0.14217 -0.00711 49 22 C 1S 0.03014 -0.06144 -0.00495 -0.00015 0.05633 50 1PX -0.00573 -0.01755 0.00576 -0.02111 -0.03956 51 1PY -0.03012 0.04091 0.01638 0.01954 0.00784 52 1PZ -0.03071 -0.03393 0.00765 0.00655 -0.00850 53 23 H 1S -0.02394 0.08376 0.01082 0.01364 -0.01995 54 24 H 1S -0.02699 0.01493 0.00980 -0.01339 -0.07180 55 25 C 1S 0.13778 0.08257 -0.02103 -0.00220 0.01564 56 1PX -0.00607 0.03356 -0.01872 0.02001 0.06545 57 1PY 0.01777 -0.05742 0.01089 -0.00090 0.02834 58 1PZ 0.08224 0.06146 -0.00817 0.00788 0.02854 59 26 H 1S -0.12459 -0.11990 0.02962 -0.01650 -0.06019 60 27 H 1S -0.12720 -0.04031 0.00013 0.01157 0.01692 61 28 C 1S -0.16311 0.18367 -0.02040 0.01038 -0.18370 62 1PX 0.03566 -0.00767 0.05296 -0.01825 -0.17713 63 1PY -0.07160 0.11334 -0.04116 0.00530 -0.07710 64 1PZ -0.02447 0.01997 0.00326 -0.01516 -0.13652 65 29 H 1S 0.16923 -0.17983 0.06633 -0.02072 0.04354 66 30 H 1S 0.11404 -0.14976 -0.01100 0.00637 0.29847 66 V Eigenvalues -- 0.25265 1 1 C 1S 0.05541 2 1PX 0.06802 3 1PY -0.04509 4 1PZ 0.00678 5 2 C 1S -0.29554 6 1PX 0.25421 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12129 10 1PX 0.00891 11 1PY 0.31967 12 1PZ -0.09233 13 4 C 1S -0.06067 14 1PX -0.04426 15 1PY -0.15382 16 1PZ -0.01833 17 5 H 1S 0.00641 18 6 H 1S 0.31795 19 7 C 1S -0.17210 20 1PX -0.06896 21 1PY -0.06111 22 1PZ 0.02411 23 8 H 1S 0.13975 24 9 H 1S 0.13001 25 10 C 1S -0.03505 26 1PX -0.02387 27 1PY 0.05763 28 1PZ -0.04090 29 11 H 1S 0.03639 30 12 H 1S 0.04133 31 13 C 1S 0.03006 32 1PX 0.09844 33 1PY -0.00479 34 1PZ 0.01325 35 14 H 1S -0.04144 36 15 H 1S -0.03188 37 16 C 1S 0.36796 38 1PX -0.13859 39 1PY -0.12029 40 1PZ 0.01309 41 17 H 1S -0.33353 42 18 H 1S -0.26652 43 19 C 1S -0.19995 44 1PX -0.04339 45 1PY 0.08539 46 1PZ 0.04199 47 20 H 1S 0.12379 48 21 H 1S 0.22208 49 22 C 1S 0.00232 50 1PX 0.03253 51 1PY -0.02130 52 1PZ -0.01873 53 23 H 1S -0.01235 54 24 H 1S 0.01282 55 25 C 1S -0.02235 56 1PX -0.02298 57 1PY -0.00553 58 1PZ -0.02448 59 26 H 1S 0.04670 60 27 H 1S 0.00963 61 28 C 1S 0.02274 62 1PX -0.01361 63 1PY 0.02160 64 1PZ 0.02535 65 29 H 1S -0.03260 66 30 H 1S -0.02416 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX -0.01509 1.05360 3 1PY 0.06111 0.03776 1.05371 4 1PZ -0.05666 0.04771 -0.00593 0.98549 5 2 C 1S -0.01308 -0.01970 -0.01161 0.01132 1.11410 6 1PX 0.00402 -0.02673 -0.05443 0.02318 -0.01632 7 1PY 0.00528 0.05881 0.08018 -0.04548 0.05706 8 1PZ 0.00916 0.12380 0.19653 -0.10275 -0.02301 9 3 C 1S -0.01142 -0.03210 -0.00145 0.00173 0.32822 10 1PX 0.01183 0.02798 -0.01025 -0.00072 0.28489 11 1PY -0.00205 0.00894 -0.00404 0.00536 0.41112 12 1PZ 0.01118 0.02358 -0.00327 -0.00750 -0.04404 13 4 C 1S 0.31010 0.36128 -0.34034 -0.07340 -0.02061 14 1PX -0.24342 -0.00860 0.48276 -0.06536 -0.01907 15 1PY 0.42483 0.47492 -0.25950 -0.11590 -0.00168 16 1PZ -0.06608 -0.43397 -0.53554 0.46192 -0.00193 17 5 H 1S 0.57035 -0.62457 0.07011 -0.49625 0.00261 18 6 H 1S 0.00828 0.01844 0.01272 -0.00486 0.56756 19 7 C 1S 0.00248 0.00327 0.00303 -0.00233 0.23336 20 1PX -0.00404 -0.00100 0.00243 0.00060 -0.47354 21 1PY -0.00190 -0.00848 -0.01059 0.00578 -0.04956 22 1PZ -0.00226 -0.01297 -0.01897 0.01048 -0.11136 23 8 H 1S 0.00108 0.01869 0.03036 -0.01566 -0.00025 24 9 H 1S -0.00224 -0.01773 -0.02533 0.01394 -0.00561 25 10 C 1S -0.00147 -0.00428 -0.00323 0.00245 0.00068 26 1PX 0.00099 0.00247 0.00152 -0.00134 0.00986 27 1PY 0.00081 -0.00087 -0.00494 0.00152 0.00156 28 1PZ 0.00120 0.00373 0.00341 -0.00220 -0.00421 29 11 H 1S 0.00046 0.00081 0.00097 -0.00076 0.03628 30 12 H 1S 0.00010 0.00151 0.00234 -0.00124 -0.00131 31 13 C 1S -0.00302 -0.00644 -0.00074 0.00224 -0.02165 32 1PX 0.00610 0.01225 0.00021 -0.00426 0.00986 33 1PY -0.00159 -0.00338 -0.00242 0.00253 -0.01553 34 1PZ 0.00071 -0.00040 -0.00239 0.00059 -0.00465 35 14 H 1S 0.00445 0.00651 -0.00183 -0.00227 0.00897 36 15 H 1S -0.00041 0.00071 0.00255 -0.00121 0.00063 37 16 C 1S 0.02049 0.03399 -0.00351 -0.01259 -0.00403 38 1PX -0.01347 -0.02002 0.00029 0.01102 -0.00094 39 1PY 0.03218 0.05400 0.00009 -0.02382 -0.01359 40 1PZ -0.01826 -0.02071 0.01326 0.00338 0.00262 41 17 H 1S 0.00418 0.00283 -0.00697 0.00074 0.02910 42 18 H 1S -0.00125 0.00126 0.00473 -0.00181 0.01445 43 19 C 1S -0.01411 -0.00694 -0.00309 0.01608 0.02070 44 1PX -0.00292 -0.00621 0.01317 0.00693 0.02518 45 1PY -0.01732 -0.05670 -0.03419 0.03073 0.03013 46 1PZ 0.01785 0.02800 0.03182 -0.02282 0.00146 47 20 H 1S -0.01374 -0.04435 -0.04995 0.03190 -0.00564 48 21 H 1S 0.04257 0.04018 -0.02085 -0.02216 0.00454 49 22 C 1S -0.01790 0.02870 0.03471 -0.03513 -0.00161 50 1PX 0.00086 0.04210 0.06528 -0.04674 -0.00196 51 1PY -0.01222 -0.00800 -0.02366 -0.01713 -0.00032 52 1PZ -0.01425 -0.04157 -0.07133 0.01786 0.00249 53 23 H 1S 0.00701 -0.01771 -0.02038 0.01185 0.00268 54 24 H 1S 0.00109 -0.01185 -0.01584 0.01077 0.00101 55 25 C 1S -0.00007 0.00773 0.01345 0.00416 -0.00218 56 1PX -0.00293 -0.00150 -0.00900 0.00067 0.00038 57 1PY -0.00248 -0.01272 -0.01072 0.00140 0.00053 58 1PZ 0.00127 0.01968 0.03485 -0.01889 0.00269 59 26 H 1S 0.01470 0.00521 0.02229 0.00806 0.00133 60 27 H 1S 0.02712 0.01025 0.02338 0.02539 -0.00025 61 28 C 1S 0.23348 -0.01973 0.18718 0.37657 -0.00472 62 1PX 0.10509 0.11627 0.12028 0.09940 -0.00516 63 1PY -0.10708 0.04737 0.04887 -0.17431 -0.00299 64 1PZ -0.47748 -0.00311 -0.40112 -0.55269 -0.00255 65 29 H 1S -0.00856 -0.01761 -0.02168 0.00897 0.00033 66 30 H 1S 0.00692 0.01082 0.01338 -0.01903 0.00397 6 7 8 9 10 6 1PX 0.98702 7 1PY -0.02931 1.04004 8 1PZ -0.00389 -0.02129 1.04469 9 3 C 1S -0.26947 -0.43314 0.05448 1.09154 10 1PX -0.03302 -0.40223 -0.13741 -0.00531 0.95176 11 1PY -0.39106 -0.29870 0.28784 -0.01356 0.00307 12 1PZ -0.16082 0.28533 0.78830 0.00606 -0.02117 13 4 C 1S 0.01552 0.00460 0.00077 0.28883 -0.46253 14 1PX 0.00599 0.01042 -0.00376 0.43961 -0.54884 15 1PY -0.01219 -0.01510 -0.02253 -0.01518 0.01813 16 1PZ 0.00667 0.02956 0.00314 0.18005 -0.31462 17 5 H 1S -0.00250 0.00223 -0.00099 0.04726 -0.06703 18 6 H 1S -0.30749 0.66622 -0.31749 -0.01331 -0.02156 19 7 C 1S 0.41513 0.00074 0.12260 -0.00379 -0.00561 20 1PX -0.64969 -0.03219 -0.22289 0.01617 0.00356 21 1PY -0.07254 0.09091 0.00237 0.00984 0.00160 22 1PZ -0.19208 0.01093 0.09264 0.00350 0.02059 23 8 H 1S 0.01097 -0.01099 -0.03688 0.01661 -0.01602 24 9 H 1S -0.00935 0.01483 0.02576 0.03094 0.03926 25 10 C 1S -0.00399 0.00772 -0.00125 -0.02233 -0.01108 26 1PX 0.01733 0.00764 -0.00314 0.01202 0.00499 27 1PY -0.01164 0.00981 -0.01377 0.00012 0.00299 28 1PZ 0.00984 -0.00610 -0.00479 0.01608 0.00828 29 11 H 1S 0.05208 0.00268 0.02178 0.00762 0.00564 30 12 H 1S -0.00034 -0.00434 -0.00793 0.00088 -0.00037 31 13 C 1S -0.01298 0.01641 0.00747 -0.00421 -0.00023 32 1PX -0.00905 -0.02336 -0.02205 0.00936 -0.00040 33 1PY -0.01806 -0.00158 -0.00650 -0.00822 0.01156 34 1PZ -0.00832 0.00213 -0.00322 0.00973 0.00074 35 14 H 1S 0.00596 -0.00375 -0.00314 0.03896 0.02150 36 15 H 1S 0.00232 -0.00618 -0.00786 -0.00244 -0.00199 37 16 C 1S 0.00133 0.01444 -0.00899 0.23885 0.16387 38 1PX 0.00211 -0.01270 0.01662 -0.16856 -0.00501 39 1PY 0.02344 0.02291 -0.02584 0.41637 0.24513 40 1PZ 0.01351 -0.03306 -0.05212 -0.20318 -0.13182 41 17 H 1S -0.04251 -0.01047 0.07090 -0.00125 -0.00260 42 18 H 1S 0.01697 -0.04699 -0.09062 0.00090 -0.01219 43 19 C 1S -0.02433 -0.00816 0.02917 -0.01443 0.01817 44 1PX -0.02737 -0.00684 0.04496 -0.02883 0.03447 45 1PY -0.04025 -0.00477 0.06195 -0.01098 0.02686 46 1PZ 0.00671 -0.00987 -0.02253 -0.00603 0.00654 47 20 H 1S 0.00182 0.00971 0.00506 0.03562 -0.05217 48 21 H 1S 0.00038 -0.01081 -0.01235 -0.01559 0.01923 49 22 C 1S -0.00170 0.00171 0.00736 0.00372 -0.00173 50 1PX 0.00159 -0.00273 -0.00409 0.00649 -0.00517 51 1PY -0.00063 0.00008 0.00054 -0.00012 0.00100 52 1PZ -0.00255 0.00218 0.00474 -0.00854 0.00680 53 23 H 1S -0.00363 0.00069 0.00642 -0.00136 0.00154 54 24 H 1S -0.00215 0.00186 0.00643 -0.00006 -0.00130 55 25 C 1S -0.00366 0.00885 0.01737 -0.00169 0.00082 56 1PX -0.00265 0.00380 0.00956 -0.00262 0.00109 57 1PY -0.01185 0.01597 0.03887 -0.00243 0.00350 58 1PZ 0.00618 -0.01425 -0.02747 -0.00358 0.00517 59 26 H 1S 0.00129 -0.00410 -0.00697 0.00051 -0.00102 60 27 H 1S 0.00214 -0.00359 -0.00707 0.00283 -0.00365 61 28 C 1S 0.00544 -0.00966 -0.00920 -0.00843 0.01410 62 1PX 0.00723 -0.01420 -0.01984 -0.00514 0.00663 63 1PY 0.00422 -0.00384 -0.00833 -0.00193 -0.00091 64 1PZ -0.00145 0.01035 0.01250 0.00692 -0.01867 65 29 H 1S -0.00118 0.00340 0.00390 0.00344 -0.00657 66 30 H 1S -0.00186 -0.00637 -0.01353 0.00540 -0.00624 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00924 0.98251 13 4 C 1S -0.01090 -0.16408 1.10250 14 1PX -0.01827 -0.24201 0.02665 0.95193 15 1PY 0.10152 0.00804 -0.00827 -0.02423 0.95320 16 1PZ 0.03826 0.21505 -0.03811 -0.01116 0.04139 17 5 H 1S 0.00134 -0.00653 -0.01742 -0.00244 -0.02057 18 6 H 1S -0.00745 -0.00214 -0.01516 -0.01779 0.00518 19 7 C 1S -0.00260 0.00189 0.02754 0.03461 0.00125 20 1PX 0.02976 0.01571 -0.05076 -0.06294 0.00075 21 1PY 0.00171 -0.02948 -0.00676 -0.00588 0.00226 22 1PZ -0.01251 -0.05409 -0.00959 -0.01137 0.00082 23 8 H 1S 0.04918 0.09326 -0.00391 -0.00446 -0.00199 24 9 H 1S 0.00941 -0.07600 -0.00457 -0.00498 0.00367 25 10 C 1S -0.00333 -0.01709 0.00400 0.00632 -0.00004 26 1PX -0.00089 0.00643 -0.00045 -0.00117 -0.00029 27 1PY -0.03200 -0.00880 -0.00068 -0.00142 -0.00043 28 1PZ 0.00658 0.01388 -0.00244 -0.00404 0.00006 29 11 H 1S -0.00085 0.00614 0.00593 0.00704 -0.00042 30 12 H 1S 0.00432 0.00864 -0.00066 -0.00075 -0.00004 31 13 C 1S -0.00066 -0.00210 0.01964 0.02317 -0.00246 32 1PX -0.01269 0.00667 -0.03852 -0.04622 0.00323 33 1PY 0.00887 -0.01101 0.00313 0.00262 0.00177 34 1PZ -0.01143 -0.00124 -0.00216 -0.00190 -0.00104 35 14 H 1S -0.04935 0.01543 -0.00754 -0.00985 -0.00048 36 15 H 1S 0.00685 0.00505 0.00120 0.00160 -0.00011 37 16 C 1S -0.35468 0.15935 -0.01880 -0.01989 0.00490 38 1PX 0.22297 -0.11259 0.01656 0.01603 0.01019 39 1PY -0.47401 0.27088 -0.01333 -0.02895 -0.00256 40 1PZ 0.28922 0.01070 0.01567 0.01964 0.00196 41 17 H 1S -0.00851 -0.02872 -0.01291 -0.01551 0.00007 42 18 H 1S 0.01074 0.03663 0.00656 0.00999 -0.00036 43 19 C 1S 0.00721 0.00886 0.23591 -0.19437 -0.35570 44 1PX -0.00294 0.01368 0.29836 -0.11836 -0.39706 45 1PY 0.00165 0.00993 0.39776 -0.28003 -0.45408 46 1PZ -0.00349 -0.00525 -0.01519 -0.01316 0.00582 47 20 H 1S 0.00130 0.00415 -0.00184 0.00315 0.01215 48 21 H 1S 0.00086 0.00420 -0.00101 -0.00355 -0.00132 49 22 C 1S -0.00227 -0.01493 -0.00150 0.00294 -0.00658 50 1PX -0.00199 -0.01747 -0.00465 -0.00737 -0.00137 51 1PY 0.00139 0.00059 -0.00244 -0.00865 0.00386 52 1PZ 0.00293 0.01995 0.00653 0.00103 -0.00202 53 23 H 1S 0.00036 0.00387 0.02631 -0.01578 -0.02455 54 24 H 1S 0.00008 0.00274 0.01639 -0.00286 -0.01827 55 25 C 1S -0.00133 -0.00488 -0.01703 0.03122 0.01707 56 1PX -0.00016 0.00212 0.00666 0.00643 -0.00274 57 1PY -0.00074 0.00247 0.01438 0.02801 -0.01295 58 1PZ 0.00139 0.00306 0.01081 -0.03627 -0.02453 59 26 H 1S 0.00045 0.00416 0.00334 -0.00723 -0.00371 60 27 H 1S -0.00026 -0.00004 0.00642 -0.01241 -0.00358 61 28 C 1S -0.00653 -0.02009 -0.00523 -0.00348 -0.00979 62 1PX -0.00240 -0.00482 -0.01517 -0.00789 -0.01671 63 1PY 0.00132 0.00858 0.00011 -0.00572 0.00390 64 1PZ 0.00540 0.02124 0.00815 0.00554 0.02659 65 29 H 1S 0.00331 0.00781 0.04084 -0.02172 0.04737 66 30 H 1S 0.00635 0.00707 -0.01110 -0.01349 -0.01419 16 17 18 19 20 16 1PZ 1.00510 17 5 H 1S 0.01075 0.86143 18 6 H 1S -0.00587 0.00101 0.85454 19 7 C 1S 0.01066 0.00300 -0.01980 1.08082 20 1PX -0.01979 -0.00615 0.02626 0.03422 1.01837 21 1PY -0.00800 -0.00080 0.00538 0.03157 0.00763 22 1PZ -0.01688 -0.00187 0.00161 -0.00836 -0.04515 23 8 H 1S 0.00326 -0.00016 0.00792 0.50168 0.45828 24 9 H 1S -0.00861 -0.00074 -0.00844 0.50751 0.12897 25 10 C 1S 0.00423 0.00124 0.03351 0.20017 0.11332 26 1PX -0.00073 -0.00034 -0.02084 -0.14295 0.01298 27 1PY 0.00102 -0.00009 0.04679 0.32251 0.17361 28 1PZ -0.00305 -0.00101 -0.03592 -0.26547 -0.13536 29 11 H 1S 0.00337 0.00098 -0.01062 -0.00991 0.00332 30 12 H 1S 0.00034 -0.00011 0.00217 0.00036 -0.00180 31 13 C 1S 0.01465 0.00421 0.00967 -0.00460 -0.00074 32 1PX -0.02692 -0.00859 -0.00444 -0.00013 0.00002 33 1PY -0.00182 0.00035 0.00465 -0.00471 -0.00976 34 1PZ -0.00334 -0.00058 0.00302 0.01382 0.01112 35 14 H 1S -0.00447 -0.00241 0.00860 0.03585 0.01798 36 15 H 1S 0.00082 0.00032 -0.00049 -0.00915 -0.00626 37 16 C 1S -0.01308 -0.00836 0.04438 -0.01793 0.01472 38 1PX 0.00145 0.00487 -0.02538 -0.00648 -0.00771 39 1PY -0.01199 -0.01011 0.07076 -0.01844 0.02309 40 1PZ -0.00395 0.00605 -0.03339 0.00712 -0.01165 41 17 H 1S 0.00624 -0.00165 -0.00791 0.00687 -0.00173 42 18 H 1S -0.01973 -0.00074 -0.00318 0.00069 -0.00545 43 19 C 1S -0.08343 -0.01059 0.00491 -0.00428 0.00944 44 1PX -0.12723 -0.01322 0.00577 -0.00628 0.01330 45 1PY -0.17039 -0.00935 0.00697 -0.00521 0.01382 46 1PZ 0.17578 0.00480 0.00021 -0.00073 0.00032 47 20 H 1S -0.03424 0.01094 -0.00141 0.00379 -0.00699 48 21 H 1S 0.04118 0.01093 0.00008 -0.00161 0.00297 49 22 C 1S -0.01926 -0.00075 -0.00029 0.00083 -0.00118 50 1PX 0.02736 0.00094 -0.00098 0.00128 -0.00240 51 1PY 0.00949 0.00878 0.00029 -0.00001 0.00020 52 1PZ -0.01629 0.00154 0.00110 -0.00145 0.00282 53 23 H 1S -0.01927 0.00567 0.00050 -0.00055 0.00139 54 24 H 1S -0.01609 0.00585 0.00047 -0.00024 0.00065 55 25 C 1S -0.05501 0.00211 0.00067 0.00046 -0.00027 56 1PX -0.02342 0.00314 0.00035 -0.00022 0.00078 57 1PY -0.11122 0.00732 0.00159 -0.00017 0.00195 58 1PZ 0.06584 -0.00256 -0.00054 -0.00087 0.00071 59 26 H 1S 0.02380 0.00461 0.00020 -0.00021 0.00014 60 27 H 1S 0.03014 -0.00063 -0.00023 0.00031 -0.00085 61 28 C 1S 0.01225 -0.01142 -0.00117 0.00041 -0.00121 62 1PX 0.06428 0.00271 0.00104 0.00068 -0.00220 63 1PY -0.00359 0.00247 0.00031 0.00023 -0.00084 64 1PZ -0.05800 0.02990 -0.00267 0.00027 -0.00034 65 29 H 1S -0.00972 -0.01658 0.00100 0.00009 -0.00007 66 30 H 1S 0.05777 0.06330 0.00828 0.00047 -0.00154 21 22 23 24 25 21 1PY 1.05956 22 1PZ 0.04992 1.09317 23 8 H 1S -0.01181 -0.70600 0.86070 24 9 H 1S 0.72429 0.40838 0.02239 0.86750 25 10 C 1S -0.34321 0.25013 0.00175 -0.00941 1.08552 26 1PX 0.19498 -0.13804 -0.00521 0.00699 0.02784 27 1PY -0.38835 0.36169 -0.00581 -0.00074 0.00328 28 1PZ 0.37499 -0.21093 0.00882 0.00731 0.03754 29 11 H 1S 0.00964 -0.00277 -0.01475 0.00545 0.51226 30 12 H 1S 0.00182 -0.00997 0.06108 -0.01310 0.50657 31 13 C 1S 0.00840 0.00779 -0.00135 0.03382 0.20049 32 1PX 0.01261 0.00942 -0.00711 0.02633 0.14546 33 1PY 0.01846 -0.00941 -0.00041 0.05236 0.38942 34 1PZ 0.00406 0.00790 -0.00011 0.01385 0.14632 35 14 H 1S -0.04922 0.03323 0.00207 -0.01162 -0.00928 36 15 H 1S 0.00790 -0.01183 0.01047 0.00607 0.00266 37 16 C 1S 0.01219 -0.00185 0.00010 0.00586 -0.00351 38 1PX 0.01186 -0.01027 0.00045 0.00284 -0.00296 39 1PY 0.00691 0.00445 -0.00108 0.00401 -0.00570 40 1PZ -0.00138 0.00073 -0.00827 0.00316 -0.01077 41 17 H 1S -0.00553 -0.00208 0.01036 -0.00033 0.03413 42 18 H 1S 0.00305 0.00625 -0.01172 0.01061 -0.00275 43 19 C 1S 0.00034 -0.00128 0.00591 -0.00118 -0.00284 44 1PX -0.00012 -0.00155 0.00824 -0.00232 -0.00358 45 1PY -0.00112 -0.00275 0.01164 -0.00343 0.00011 46 1PZ 0.00111 0.00250 -0.00346 0.00279 -0.00011 47 20 H 1S -0.00172 -0.00312 0.00067 -0.00234 0.00115 48 21 H 1S 0.00130 0.00199 -0.00176 0.00257 0.00020 49 22 C 1S -0.00021 -0.00036 0.00088 -0.00072 -0.00005 50 1PX 0.00035 0.00062 -0.00101 0.00070 0.00036 51 1PY -0.00005 -0.00022 0.00025 -0.00012 -0.00005 52 1PZ -0.00039 -0.00083 0.00132 -0.00079 -0.00037 53 23 H 1S -0.00018 -0.00043 0.00124 -0.00054 -0.00003 54 24 H 1S -0.00034 -0.00065 0.00110 -0.00079 -0.00035 55 25 C 1S -0.00093 -0.00160 0.00260 -0.00254 -0.00042 56 1PX -0.00046 -0.00087 0.00163 -0.00133 -0.00027 57 1PY -0.00188 -0.00349 0.00635 -0.00509 -0.00072 58 1PZ 0.00153 0.00265 -0.00413 0.00403 0.00053 59 26 H 1S 0.00044 0.00081 -0.00111 0.00110 0.00001 60 27 H 1S 0.00024 0.00048 -0.00120 0.00099 0.00019 61 28 C 1S 0.00032 0.00095 -0.00168 0.00164 -0.00048 62 1PX 0.00012 0.00077 -0.00317 0.00303 -0.00021 63 1PY -0.00025 -0.00041 -0.00107 0.00075 0.00004 64 1PZ -0.00173 -0.00338 0.00280 -0.00304 0.00007 65 29 H 1S -0.00031 -0.00057 0.00062 -0.00084 -0.00004 66 30 H 1S 0.00099 0.00203 -0.00295 0.00359 0.00048 26 27 28 29 30 26 1PX 1.09684 27 1PY -0.01064 0.98681 28 1PZ -0.04902 0.01821 1.07935 29 11 H 1S 0.84293 -0.03134 0.00145 0.87768 30 12 H 1S -0.29631 0.13080 0.78222 0.01563 0.86809 31 13 C 1S -0.17057 -0.37502 -0.15737 -0.00977 0.00272 32 1PX -0.01869 -0.25077 -0.10043 0.00455 -0.00567 33 1PY -0.26293 -0.53975 -0.25652 -0.00896 -0.00413 34 1PZ -0.10111 -0.25142 -0.02230 -0.00320 -0.00975 35 14 H 1S 0.00586 0.00341 0.00763 -0.00393 -0.00625 36 15 H 1S -0.00410 0.00950 0.00484 -0.00626 0.06401 37 16 C 1S 0.01144 -0.00069 -0.00977 0.03585 -0.00940 38 1PX 0.01973 0.01312 0.00331 0.06204 -0.01462 39 1PY -0.01145 0.01549 0.00178 0.00160 0.00423 40 1PZ 0.00188 0.01064 -0.00327 0.00429 0.00186 41 17 H 1S -0.02462 -0.05397 -0.01355 -0.01139 0.00581 42 18 H 1S -0.00097 0.00689 -0.00253 0.00273 0.01103 43 19 C 1S 0.00189 0.00124 0.00187 0.00095 0.00003 44 1PX 0.00210 0.00067 0.00256 0.00071 0.00021 45 1PY -0.00114 -0.00610 0.00086 -0.00198 0.00142 46 1PZ 0.00016 0.00110 -0.00008 0.00014 -0.00042 47 20 H 1S -0.00047 -0.00052 -0.00078 0.00041 0.00022 48 21 H 1S -0.00095 -0.00051 -0.00009 -0.00061 -0.00016 49 22 C 1S 0.00005 -0.00053 0.00018 0.00012 0.00002 50 1PX -0.00017 -0.00053 -0.00016 0.00008 -0.00011 51 1PY -0.00004 -0.00001 0.00003 -0.00005 0.00004 52 1PZ 0.00018 0.00043 0.00020 -0.00007 0.00009 53 23 H 1S -0.00008 -0.00043 0.00009 -0.00016 0.00013 54 24 H 1S 0.00022 0.00012 0.00020 0.00010 0.00008 55 25 C 1S 0.00034 -0.00023 0.00027 0.00025 0.00006 56 1PX 0.00022 -0.00030 0.00005 0.00012 0.00005 57 1PY 0.00025 -0.00083 0.00081 -0.00008 0.00058 58 1PZ -0.00027 0.00008 -0.00061 -0.00018 -0.00037 59 26 H 1S -0.00013 0.00019 -0.00007 -0.00010 0.00028 60 27 H 1S -0.00010 0.00001 -0.00014 -0.00001 -0.00007 61 28 C 1S 0.00036 -0.00022 0.00018 0.00006 -0.00018 62 1PX 0.00025 -0.00016 -0.00018 0.00017 -0.00017 63 1PY 0.00004 0.00005 -0.00013 0.00011 -0.00005 64 1PZ 0.00009 0.00003 -0.00024 0.00030 0.00028 65 29 H 1S 0.00007 0.00023 0.00004 0.00009 0.00001 66 30 H 1S -0.00049 0.00037 -0.00047 -0.00004 0.00026 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.02903 0.99538 33 1PY -0.03572 -0.02128 1.03400 34 1PZ -0.01243 -0.01785 -0.03178 1.13084 35 14 H 1S 0.51221 0.25666 -0.62476 0.50527 0.87819 36 15 H 1S 0.50627 0.27973 -0.11983 -0.78992 0.01570 37 16 C 1S 0.20180 -0.44384 0.02505 -0.00452 -0.01049 38 1PX 0.43837 -0.74511 0.02275 -0.00257 -0.00770 39 1PY 0.01853 -0.00873 0.08832 -0.00330 -0.00729 40 1PZ 0.00420 -0.00246 0.00269 0.07502 0.00155 41 17 H 1S -0.00892 0.00509 -0.00770 -0.00131 0.00348 42 18 H 1S 0.00214 0.00803 0.00418 -0.00778 -0.01363 43 19 C 1S 0.00443 -0.00793 0.00047 -0.00045 -0.00102 44 1PX 0.00370 -0.00606 0.00110 -0.00026 -0.00101 45 1PY -0.00527 0.00903 -0.00046 -0.00064 -0.00108 46 1PZ 0.00164 -0.00248 0.00071 0.00016 -0.00003 47 20 H 1S 0.00011 -0.00083 -0.00057 -0.00058 -0.00055 48 21 H 1S 0.00016 0.00136 0.00225 0.00152 0.00051 49 22 C 1S 0.00005 -0.00036 0.00001 0.00004 0.00006 50 1PX 0.00012 -0.00048 0.00016 -0.00004 -0.00011 51 1PY -0.00022 0.00050 0.00006 0.00006 0.00004 52 1PZ 0.00018 -0.00001 -0.00022 -0.00007 0.00015 53 23 H 1S -0.00030 0.00065 -0.00005 -0.00014 -0.00005 54 24 H 1S 0.00013 -0.00016 0.00002 -0.00011 -0.00010 55 25 C 1S 0.00032 -0.00082 -0.00034 0.00010 0.00046 56 1PX 0.00051 -0.00109 -0.00016 0.00007 0.00040 57 1PY -0.00123 0.00237 -0.00066 -0.00036 0.00025 58 1PZ 0.00059 -0.00128 0.00045 0.00043 -0.00011 59 26 H 1S -0.00001 0.00034 0.00018 -0.00050 -0.00009 60 27 H 1S -0.00010 0.00021 0.00008 0.00000 -0.00016 61 28 C 1S -0.00082 0.00135 0.00014 0.00036 0.00035 62 1PX -0.00025 0.00025 0.00013 0.00025 0.00006 63 1PY 0.00007 -0.00019 -0.00010 -0.00002 0.00015 64 1PZ 0.00081 -0.00173 -0.00042 -0.00043 -0.00012 65 29 H 1S 0.00006 0.00002 -0.00021 -0.00003 0.00048 66 30 H 1S 0.00059 -0.00107 0.00041 0.00000 -0.00038 36 37 38 39 40 36 15 H 1S 0.86636 37 16 C 1S 0.00062 1.08479 38 1PX -0.00782 -0.01919 1.00686 39 1PY 0.00431 -0.03812 0.02666 1.05148 40 1PZ 0.00537 0.01586 -0.01668 0.04037 1.12657 41 17 H 1S -0.01207 0.50539 -0.26853 -0.65902 -0.44718 42 18 H 1S 0.06169 0.50276 -0.28204 -0.05891 0.79084 43 19 C 1S 0.00093 -0.02434 0.01265 0.01594 0.01774 44 1PX 0.00127 -0.02241 0.00660 0.01497 0.01807 45 1PY -0.00011 0.01803 -0.00992 -0.03480 -0.01074 46 1PZ -0.00014 -0.00600 0.00005 0.00217 0.00253 47 20 H 1S 0.00033 0.00610 -0.00311 -0.00344 -0.00206 48 21 H 1S -0.00040 0.00029 -0.01722 -0.00496 -0.00778 49 22 C 1S -0.00027 0.00075 -0.00021 -0.00062 -0.00290 50 1PX -0.00030 0.00206 -0.00184 -0.00343 -0.00259 51 1PY 0.00016 0.00072 -0.00086 0.00021 0.00087 52 1PZ 0.00017 -0.00314 0.00111 0.00342 0.00131 53 23 H 1S 0.00005 0.00090 -0.00156 -0.00172 -0.00064 54 24 H 1S 0.00031 -0.00138 0.00044 0.00212 0.00270 55 25 C 1S -0.00050 -0.00273 0.00186 0.00404 -0.00590 56 1PX -0.00083 -0.00463 0.00208 0.00178 -0.00830 57 1PY 0.00079 0.00536 -0.00359 0.00333 0.00266 58 1PZ -0.00111 -0.00495 0.00383 -0.00592 -0.00664 59 26 H 1S 0.00029 -0.00079 -0.00255 0.00076 0.00187 60 27 H 1S 0.00014 0.00133 -0.00076 -0.00156 0.00159 61 28 C 1S -0.00018 0.00031 0.00027 0.00068 -0.00018 62 1PX -0.00033 -0.00148 0.00112 -0.00239 -0.00104 63 1PY -0.00016 0.00016 -0.00032 -0.00004 -0.00173 64 1PZ 0.00013 0.00017 -0.00030 0.00167 -0.00152 65 29 H 1S -0.00003 0.00215 -0.00152 0.00426 -0.00221 66 30 H 1S -0.00008 -0.00139 0.00093 -0.00280 0.00057 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.02244 0.85784 43 19 C 1S -0.00198 0.00100 1.09281 44 1PX 0.01298 0.00272 -0.00515 1.06040 45 1PY -0.00096 0.00307 -0.04703 -0.04789 1.04875 46 1PZ 0.00198 0.00284 -0.02362 0.06859 -0.01371 47 20 H 1S 0.00025 0.00047 0.51217 -0.46615 -0.05311 48 21 H 1S 0.06374 0.00398 0.51511 0.45695 -0.69197 49 22 C 1S -0.00125 0.00149 0.19062 -0.25821 0.06579 50 1PX -0.00185 0.00375 0.28736 -0.25954 0.07607 51 1PY 0.00194 -0.00047 -0.02905 0.04949 0.06071 52 1PZ 0.00135 -0.00102 -0.32521 0.37270 -0.07854 53 23 H 1S 0.00096 0.00255 -0.00827 -0.00013 -0.00573 54 24 H 1S 0.00115 0.00049 -0.00551 0.00647 -0.00672 55 25 C 1S -0.00027 0.00037 -0.00044 -0.00109 -0.00900 56 1PX 0.00081 0.00329 -0.01312 0.00980 0.00150 57 1PY -0.00063 -0.00076 0.00267 -0.01195 0.00090 58 1PZ 0.00109 -0.00145 0.01287 -0.01398 0.01375 59 26 H 1S 0.00028 0.01488 0.00164 0.00191 0.00411 60 27 H 1S -0.00036 -0.00053 0.03682 -0.03246 0.01471 61 28 C 1S -0.00119 0.00210 0.00285 0.02438 0.01801 62 1PX -0.00039 0.00080 0.01787 0.00782 0.02236 63 1PY 0.00084 -0.00140 0.01721 -0.01744 0.00694 64 1PZ 0.00159 -0.00294 -0.03460 -0.02515 -0.04972 65 29 H 1S 0.00082 -0.00066 -0.00305 -0.00617 -0.00821 66 30 H 1S 0.00054 0.00053 0.00575 0.00258 0.00967 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S -0.69366 0.85699 48 21 H 1S 0.11032 0.02050 0.86265 49 22 C 1S 0.34221 -0.00865 -0.00924 1.09982 50 1PX 0.41001 -0.00131 -0.02000 -0.02512 1.07360 51 1PY -0.04654 -0.00916 0.00233 -0.02192 -0.01876 52 1PZ -0.41254 0.00344 0.00756 0.00527 0.05357 53 23 H 1S -0.00929 0.02877 -0.01817 0.51269 0.02821 54 24 H 1S -0.00253 -0.02187 0.04260 0.50767 -0.77397 55 25 C 1S -0.00645 0.01667 0.01439 0.20759 0.12235 56 1PX -0.00512 -0.00739 -0.00395 -0.06327 0.04463 57 1PY 0.03180 -0.04075 -0.01542 -0.30491 -0.12807 58 1PZ 0.01972 -0.01719 -0.02276 -0.31374 -0.15268 59 26 H 1S -0.00051 0.00257 0.00135 -0.00110 -0.00794 60 27 H 1S 0.04779 -0.00316 -0.00523 -0.01576 -0.01570 61 28 C 1S -0.02537 0.00755 -0.00433 -0.00009 -0.00241 62 1PX 0.00036 0.00705 -0.00636 0.00310 -0.00517 63 1PY 0.02657 -0.00265 -0.00104 0.00870 0.00442 64 1PZ 0.01150 -0.01133 0.01287 0.00641 0.00678 65 29 H 1S 0.00459 -0.00115 0.00708 0.01223 0.00882 66 30 H 1S -0.00207 0.00772 -0.00120 0.01870 0.00026 51 52 53 54 55 51 1PY 1.05180 52 1PZ -0.05999 1.02034 53 23 H 1S -0.70346 0.46504 0.87747 54 24 H 1S 0.11977 -0.32388 0.01381 0.87279 55 25 C 1S 0.35363 0.23396 -0.01483 -0.00103 1.10094 56 1PX -0.10465 -0.09880 -0.00531 0.00815 -0.00317 57 1PY -0.38138 -0.35598 -0.00807 0.00066 0.00178 58 1PZ -0.43370 -0.22325 0.01625 0.00768 0.03515 59 26 H 1S -0.00145 -0.00635 -0.01383 0.05808 0.50780 60 27 H 1S -0.00863 0.00991 0.00766 -0.01360 0.51421 61 28 C 1S -0.01554 0.00758 0.03573 0.00156 0.18677 62 1PX 0.01520 0.01057 -0.01727 0.00141 -0.12769 63 1PY 0.03675 0.01253 -0.05431 -0.00113 -0.37687 64 1PZ -0.01151 0.00120 0.01811 -0.00439 0.16987 65 29 H 1S 0.02010 0.01286 -0.00480 0.00225 -0.00948 66 30 H 1S 0.03348 0.02973 -0.00374 0.00179 -0.00920 56 57 58 59 60 56 1PX 1.12357 57 1PY -0.04396 0.98064 58 1PZ 0.01137 -0.01318 1.04523 59 26 H 1S 0.63258 -0.23756 0.51035 0.86957 60 27 H 1S -0.70546 0.14599 0.43711 0.01300 0.87729 61 28 C 1S 0.11549 0.35571 -0.20867 -0.00445 -0.00726 62 1PX -0.00600 -0.19373 0.11011 -0.00409 0.00410 63 1PY -0.18829 -0.52051 0.33178 0.00578 0.00891 64 1PZ 0.08828 0.28958 -0.08685 -0.00004 0.00323 65 29 H 1S 0.00366 -0.01698 0.01509 0.04376 -0.01775 66 30 H 1S -0.00587 0.00253 0.00736 -0.02064 0.02689 61 62 63 64 65 61 28 C 1S 1.08782 62 1PX -0.00048 1.12222 63 1PY 0.04656 -0.02671 1.01912 64 1PZ 0.03875 0.05195 0.01804 0.99747 65 29 H 1S 0.51960 -0.62001 0.56274 0.05061 0.87180 66 30 H 1S 0.51372 0.68930 0.26168 0.39865 0.01408 66 66 30 H 1S 0.85722 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX 0.00000 1.05360 3 1PY 0.00000 0.00000 1.05371 4 1PZ 0.00000 0.00000 0.00000 0.98549 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11410 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98702 7 1PY 0.00000 1.04004 8 1PZ 0.00000 0.00000 1.04469 9 3 C 1S 0.00000 0.00000 0.00000 1.09154 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95176 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00000 0.98251 13 4 C 1S 0.00000 0.00000 1.10250 14 1PX 0.00000 0.00000 0.00000 0.95193 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95320 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00510 17 5 H 1S 0.00000 0.86143 18 6 H 1S 0.00000 0.00000 0.85454 19 7 C 1S 0.00000 0.00000 0.00000 1.08082 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01837 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.05956 22 1PZ 0.00000 1.09317 23 8 H 1S 0.00000 0.00000 0.86070 24 9 H 1S 0.00000 0.00000 0.00000 0.86750 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08552 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.09684 27 1PY 0.00000 0.98681 28 1PZ 0.00000 0.00000 1.07935 29 11 H 1S 0.00000 0.00000 0.00000 0.87768 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86809 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.00000 0.99538 33 1PY 0.00000 0.00000 1.03400 34 1PZ 0.00000 0.00000 0.00000 1.13084 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87819 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86636 37 16 C 1S 0.00000 1.08479 38 1PX 0.00000 0.00000 1.00686 39 1PY 0.00000 0.00000 0.00000 1.05148 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12657 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.00000 0.85784 43 19 C 1S 0.00000 0.00000 1.09281 44 1PX 0.00000 0.00000 0.00000 1.06040 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04875 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S 0.00000 0.85699 48 21 H 1S 0.00000 0.00000 0.86265 49 22 C 1S 0.00000 0.00000 0.00000 1.09982 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07360 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05180 52 1PZ 0.00000 1.02034 53 23 H 1S 0.00000 0.00000 0.87747 54 24 H 1S 0.00000 0.00000 0.00000 0.87279 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10094 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12357 57 1PY 0.00000 0.98064 58 1PZ 0.00000 0.00000 1.04523 59 26 H 1S 0.00000 0.00000 0.00000 0.86957 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08782 62 1PX 0.00000 1.12222 63 1PY 0.00000 0.00000 1.01912 64 1PZ 0.00000 0.00000 0.00000 0.99747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87180 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85722 Gross orbital populations: 1 1 1 C 1S 1.12144 2 1PX 1.05360 3 1PY 1.05371 4 1PZ 0.98549 5 2 C 1S 1.11410 6 1PX 0.98702 7 1PY 1.04004 8 1PZ 1.04469 9 3 C 1S 1.09154 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98251 13 4 C 1S 1.10250 14 1PX 0.95193 15 1PY 0.95320 16 1PZ 1.00510 17 5 H 1S 0.86143 18 6 H 1S 0.85454 19 7 C 1S 1.08082 20 1PX 1.01837 21 1PY 1.05956 22 1PZ 1.09317 23 8 H 1S 0.86070 24 9 H 1S 0.86750 25 10 C 1S 1.08552 26 1PX 1.09684 27 1PY 0.98681 28 1PZ 1.07935 29 11 H 1S 0.87768 30 12 H 1S 0.86809 31 13 C 1S 1.08521 32 1PX 0.99538 33 1PY 1.03400 34 1PZ 1.13084 35 14 H 1S 0.87819 36 15 H 1S 0.86636 37 16 C 1S 1.08479 38 1PX 1.00686 39 1PY 1.05148 40 1PZ 1.12657 41 17 H 1S 0.86361 42 18 H 1S 0.85784 43 19 C 1S 1.09281 44 1PX 1.06040 45 1PY 1.04875 46 1PZ 1.05850 47 20 H 1S 0.85699 48 21 H 1S 0.86265 49 22 C 1S 1.09982 50 1PX 1.07360 51 1PY 1.05180 52 1PZ 1.02034 53 23 H 1S 0.87747 54 24 H 1S 0.87279 55 25 C 1S 1.10094 56 1PX 1.12357 57 1PY 0.98064 58 1PZ 1.04523 59 26 H 1S 0.86957 60 27 H 1S 0.87729 61 28 C 1S 1.08782 62 1PX 1.12222 63 1PY 1.01912 64 1PZ 0.99747 65 29 H 1S 0.87180 66 30 H 1S 0.85722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185850 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012735 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854536 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251917 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860703 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868091 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866357 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269690 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863614 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857837 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260456 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856986 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862648 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245548 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877470 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872794 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250384 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869570 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226640 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871802 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857217 Mulliken charges: 1 1 C -0.214236 2 C -0.185850 3 C 0.013121 4 C -0.012735 5 H 0.138570 6 H 0.145464 7 C -0.251917 8 H 0.139297 9 H 0.132500 10 C -0.248514 11 H 0.122319 12 H 0.131909 13 C -0.245438 14 H 0.121813 15 H 0.133643 16 C -0.269690 17 H 0.136386 18 H 0.142163 19 C -0.260456 20 H 0.143014 21 H 0.137352 22 C -0.245548 23 H 0.122530 24 H 0.127206 25 C -0.250384 26 H 0.130430 27 H 0.122709 28 C -0.226640 29 H 0.128198 30 H 0.142783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075666 2 C -0.040386 3 C 0.013121 4 C -0.012735 7 C 0.019881 10 C 0.005713 13 C 0.010018 16 C 0.008860 19 C 0.019910 22 C 0.004188 25 C 0.002755 28 C 0.044341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2686 Y= -0.8828 Z= 1.0067 Tot= 1.3657 N-N= 4.126309961212D+02 E-N=-7.414490514616D+02 KE=-4.348028145404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096152 -1.161048 2 O -1.066393 -1.131189 3 O -0.967234 -1.029298 4 O -0.958289 -1.017480 5 O -0.934491 -0.999442 6 O -0.901203 -0.959048 7 O -0.804242 -0.855989 8 O -0.781620 -0.832243 9 O -0.757363 -0.813081 10 O -0.733179 -0.789817 11 O -0.666409 -0.721140 12 O -0.631470 -0.680316 13 O -0.594567 -0.633737 14 O -0.577343 -0.625390 15 O -0.553477 -0.581487 16 O -0.547983 -0.594899 17 O -0.537662 -0.578951 18 O -0.527501 -0.573783 19 O -0.507919 -0.545688 20 O -0.496992 -0.516914 21 O -0.478328 -0.519553 22 O -0.477035 -0.523047 23 O -0.468465 -0.483571 24 O -0.462798 -0.501556 25 O -0.444925 -0.508192 26 O -0.435711 -0.472535 27 O -0.426418 -0.455468 28 O -0.415877 -0.483189 29 O -0.409724 -0.470500 30 O -0.405892 -0.444992 31 O -0.396018 -0.448702 32 O -0.353924 -0.425285 33 O -0.282758 -0.362608 34 V 0.007792 -0.330582 35 V 0.075867 -0.290181 36 V 0.142050 -0.228871 37 V 0.145399 -0.234376 38 V 0.149549 -0.223012 39 V 0.154244 -0.214507 40 V 0.155809 -0.213735 41 V 0.168300 -0.224348 42 V 0.172421 -0.228189 43 V 0.178337 -0.231467 44 V 0.182526 -0.236980 45 V 0.188672 -0.217081 46 V 0.197580 -0.234361 47 V 0.203972 -0.261542 48 V 0.206791 -0.270219 49 V 0.211896 -0.254229 50 V 0.214223 -0.263625 51 V 0.218396 -0.254322 52 V 0.223756 -0.251252 53 V 0.225627 -0.249325 54 V 0.227568 -0.250525 55 V 0.230531 -0.236100 56 V 0.232024 -0.269855 57 V 0.234508 -0.235734 58 V 0.237028 -0.266588 59 V 0.239823 -0.259685 60 V 0.240530 -0.275980 61 V 0.241036 -0.271931 62 V 0.241667 -0.261769 63 V 0.244501 -0.253490 64 V 0.245840 -0.259977 65 V 0.250443 -0.250498 66 V 0.252646 -0.245905 Total kinetic energy from orbitals=-4.348028145404D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C12H18|SJP115|19-Mar-2018 |0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint||Title Card Required||0,1|C,1.6906529814,-0.9617076609 ,-0.9626293239|C,-1.2905298417,-0.947532557,-0.7463393503|C,-0.5142335 426,0.0995002068,-0.3974927052|C,0.8779890358,0.1413502813,-0.83562067 22|H,2.5144981456,-0.9818608161,-1.6681326496|H,-0.8933140754,-1.76879 68295,-1.3424363864|C,-2.7386686768,-1.0734876864,-0.3867901747|H,-3.3 45772019,-0.903310415,-1.3018330838|H,-2.9587470868,-2.1119129229,-0.0 674690209|C,-3.1688296983,-0.0906720159,0.7127062985|H,-4.2709275966,- 0.0372840416,0.7660829151|H,-2.8273725274,-0.46140969,1.6981207582|C,- 2.579021672,1.3005486043,0.4505836615|H,-2.9190855814,2.0135254282,1.2 230927211|H,-2.9541439077,1.6874496479,-0.5167936916|C,-1.0449199089,1 .2471887198,0.4240062728|H,-0.647029717,2.209542739,0.0407218332|H,-0. 6510458707,1.1449036047,1.4569010669|C,1.7592784175,1.3434894403,-0.65 02730982|H,2.3478901535,1.6015772355,-1.5464485245|H,1.1941477958,2.24 93214794,-0.3745193758|C,2.7207748942,0.8942590687,0.5172433215|H,2.74 55534134,1.691620922,1.2785991218|H,3.7399392304,0.8191703502,0.097665 2976|C,2.3909305658,-0.4519570841,1.2392882012|H,1.5924592833,-0.25805 6308,1.9779180057|H,3.2847491963,-0.7686853356,1.8006582544|C,1.906667 2474,-1.6562647265,0.3357830071|H,2.6702622146,-2.4464284932,0.2772817 556|H,1.0012441474,-2.1105251456,0.7713075645||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0669706|RMSD=2.776e-009|RMSF=5.289e-006|Dipole=0.1126 71,0.2640809,0.4541558|PG=C01 [X(C12H18)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 21:22:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6906529814,-0.9617076609,-0.9626293239 C,0,-1.2905298417,-0.947532557,-0.7463393503 C,0,-0.5142335426,0.0995002068,-0.3974927052 C,0,0.8779890358,0.1413502813,-0.8356206722 H,0,2.5144981456,-0.9818608161,-1.6681326496 H,0,-0.8933140754,-1.7687968295,-1.3424363864 C,0,-2.7386686768,-1.0734876864,-0.3867901747 H,0,-3.345772019,-0.903310415,-1.3018330838 H,0,-2.9587470868,-2.1119129229,-0.0674690209 C,0,-3.1688296983,-0.0906720159,0.7127062985 H,0,-4.2709275966,-0.0372840416,0.7660829151 H,0,-2.8273725274,-0.46140969,1.6981207582 C,0,-2.579021672,1.3005486043,0.4505836615 H,0,-2.9190855814,2.0135254282,1.2230927211 H,0,-2.9541439077,1.6874496479,-0.5167936916 C,0,-1.0449199089,1.2471887198,0.4240062728 H,0,-0.647029717,2.209542739,0.0407218332 H,0,-0.6510458707,1.1449036047,1.4569010669 C,0,1.7592784175,1.3434894403,-0.6502730982 H,0,2.3478901535,1.6015772355,-1.5464485245 H,0,1.1941477958,2.2493214794,-0.3745193758 C,0,2.7207748942,0.8942590687,0.5172433215 H,0,2.7455534134,1.691620922,1.2785991218 H,0,3.7399392304,0.8191703502,0.0976652976 C,0,2.3909305658,-0.4519570841,1.2392882012 H,0,1.5924592833,-0.258056308,1.9779180057 H,0,3.2847491963,-0.7686853356,1.8006582544 C,0,1.9066672474,-1.6562647265,0.3357830071 H,0,2.6702622146,-2.4464284932,0.2772817556 H,0,1.0012441474,-2.1105251456,0.7713075645 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.376 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0848 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.4883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4974 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4601 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5079 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.5021 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1112 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1085 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.5362 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1068 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.5336 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1049 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1074 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.5353 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.1097 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.1102 calculate D2E/DX2 analytically ! ! R21 R(19,20) 1.1028 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.5778 calculate D2E/DX2 analytically ! ! R24 R(22,23) 1.1028 calculate D2E/DX2 analytically ! ! R25 R(22,24) 1.1047 calculate D2E/DX2 analytically ! ! R26 R(22,25) 1.5628 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.1049 calculate D2E/DX2 analytically ! ! R28 R(25,27) 1.102 calculate D2E/DX2 analytically ! ! R29 R(25,28) 1.5815 calculate D2E/DX2 analytically ! ! R30 R(28,29) 1.1004 calculate D2E/DX2 analytically ! ! R31 R(28,30) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.5636 calculate D2E/DX2 analytically ! ! A2 A(4,1,28) 112.2915 calculate D2E/DX2 analytically ! ! A3 A(5,1,28) 116.6459 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.0982 calculate D2E/DX2 analytically ! ! A5 A(3,2,7) 124.0277 calculate D2E/DX2 analytically ! ! A6 A(6,2,7) 114.8632 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5536 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 121.9375 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 118.5049 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 124.6013 calculate D2E/DX2 analytically ! ! A11 A(1,4,19) 107.8458 calculate D2E/DX2 analytically ! ! A12 A(3,4,19) 123.0484 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 108.5271 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.8754 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 112.8828 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 105.7956 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.7799 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.7287 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.1737 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 109.666 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 110.5084 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 106.3168 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 110.371 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 109.7167 calculate D2E/DX2 analytically ! ! A25 A(10,13,14) 110.3348 calculate D2E/DX2 analytically ! ! A26 A(10,13,15) 109.632 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 110.8375 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 106.3243 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 110.0039 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.6042 calculate D2E/DX2 analytically ! ! A31 A(3,16,13) 112.803 calculate D2E/DX2 analytically ! ! A32 A(3,16,17) 110.2255 calculate D2E/DX2 analytically ! ! A33 A(3,16,18) 108.1734 calculate D2E/DX2 analytically ! ! A34 A(13,16,17) 109.52 calculate D2E/DX2 analytically ! ! A35 A(13,16,18) 109.9754 calculate D2E/DX2 analytically ! ! A36 A(17,16,18) 105.9056 calculate D2E/DX2 analytically ! ! A37 A(4,19,20) 113.5893 calculate D2E/DX2 analytically ! ! A38 A(4,19,21) 112.8059 calculate D2E/DX2 analytically ! ! A39 A(4,19,22) 102.767 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 106.5294 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 110.0413 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 111.1715 calculate D2E/DX2 analytically ! ! A43 A(19,22,23) 108.5849 calculate D2E/DX2 analytically ! ! A44 A(19,22,24) 107.4885 calculate D2E/DX2 analytically ! ! A45 A(19,22,25) 117.2916 calculate D2E/DX2 analytically ! ! A46 A(23,22,24) 106.8965 calculate D2E/DX2 analytically ! ! A47 A(23,22,25) 107.9754 calculate D2E/DX2 analytically ! ! A48 A(24,22,25) 108.158 calculate D2E/DX2 analytically ! ! A49 A(22,25,26) 108.0725 calculate D2E/DX2 analytically ! ! A50 A(22,25,27) 108.1647 calculate D2E/DX2 analytically ! ! A51 A(22,25,28) 117.1697 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 107.2207 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.114 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 108.6945 calculate D2E/DX2 analytically ! ! A55 A(1,28,25) 100.8056 calculate D2E/DX2 analytically ! ! A56 A(1,28,29) 112.9206 calculate D2E/DX2 analytically ! ! A57 A(1,28,30) 114.6878 calculate D2E/DX2 analytically ! ! A58 A(25,28,29) 111.3889 calculate D2E/DX2 analytically ! ! A59 A(25,28,30) 109.8463 calculate D2E/DX2 analytically ! ! A60 A(29,28,30) 107.1566 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 152.3865 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,19) -50.9592 calculate D2E/DX2 analytically ! ! D3 D(28,1,4,3) -62.4581 calculate D2E/DX2 analytically ! ! D4 D(28,1,4,19) 94.1962 calculate D2E/DX2 analytically ! ! D5 D(4,1,28,25) -52.486 calculate D2E/DX2 analytically ! ! D6 D(4,1,28,29) -171.4206 calculate D2E/DX2 analytically ! ! D7 D(4,1,28,30) 65.4272 calculate D2E/DX2 analytically ! ! D8 D(5,1,28,25) 94.5116 calculate D2E/DX2 analytically ! ! D9 D(5,1,28,29) -24.423 calculate D2E/DX2 analytically ! ! D10 D(5,1,28,30) -147.5752 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 0.5962 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,16) 179.8613 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,4) -178.1407 calculate D2E/DX2 analytically ! ! D14 D(7,2,3,16) 1.1244 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,8) 107.0624 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,9) -137.6971 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,10) -14.8643 calculate D2E/DX2 analytically ! ! D18 D(6,2,7,8) -71.7455 calculate D2E/DX2 analytically ! ! D19 D(6,2,7,9) 43.4949 calculate D2E/DX2 analytically ! ! D20 D(6,2,7,10) 166.3278 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -35.0428 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,19) 171.7021 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,1) 145.6669 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,19) -7.5882 calculate D2E/DX2 analytically ! ! D25 D(2,3,16,13) -16.9107 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) -139.6748 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,18) 104.9629 calculate D2E/DX2 analytically ! ! D28 D(4,3,16,13) 162.3618 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) 39.5977 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,18) -75.7645 calculate D2E/DX2 analytically ! ! D31 D(1,4,19,20) 68.1075 calculate D2E/DX2 analytically ! ! D32 D(1,4,19,21) -170.5343 calculate D2E/DX2 analytically ! ! D33 D(1,4,19,22) -50.7327 calculate D2E/DX2 analytically ! ! D34 D(3,4,19,20) -134.7939 calculate D2E/DX2 analytically ! ! D35 D(3,4,19,21) -13.4356 calculate D2E/DX2 analytically ! ! D36 D(3,4,19,22) 106.3659 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,11) 165.7757 calculate D2E/DX2 analytically ! ! D38 D(2,7,10,12) -77.5348 calculate D2E/DX2 analytically ! ! D39 D(2,7,10,13) 43.5422 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,11) 44.5572 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,12) 161.2466 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,13) -77.6764 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -71.3097 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) 45.3798 calculate D2E/DX2 analytically ! ! D45 D(9,7,10,13) 166.4568 calculate D2E/DX2 analytically ! ! D46 D(7,10,13,14) 178.0036 calculate D2E/DX2 analytically ! ! D47 D(7,10,13,15) 61.2308 calculate D2E/DX2 analytically ! ! D48 D(7,10,13,16) -59.8957 calculate D2E/DX2 analytically ! ! D49 D(11,10,13,14) 55.8858 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,15) -60.887 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,16) 177.9865 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,14) -60.9496 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,15) -177.7224 calculate D2E/DX2 analytically ! ! D54 D(12,10,13,16) 61.1511 calculate D2E/DX2 analytically ! ! D55 D(10,13,16,3) 45.8738 calculate D2E/DX2 analytically ! ! D56 D(10,13,16,17) 169.0312 calculate D2E/DX2 analytically ! ! D57 D(10,13,16,18) -74.9775 calculate D2E/DX2 analytically ! ! D58 D(14,13,16,3) 168.1675 calculate D2E/DX2 analytically ! ! D59 D(14,13,16,17) -68.6752 calculate D2E/DX2 analytically ! ! D60 D(14,13,16,18) 47.3162 calculate D2E/DX2 analytically ! ! D61 D(15,13,16,3) -75.269 calculate D2E/DX2 analytically ! ! D62 D(15,13,16,17) 47.8883 calculate D2E/DX2 analytically ! ! D63 D(15,13,16,18) 163.8797 calculate D2E/DX2 analytically ! ! D64 D(4,19,22,23) -131.0136 calculate D2E/DX2 analytically ! ! D65 D(4,19,22,24) 113.6814 calculate D2E/DX2 analytically ! ! D66 D(4,19,22,25) -8.3398 calculate D2E/DX2 analytically ! ! D67 D(20,19,22,23) 107.6925 calculate D2E/DX2 analytically ! ! D68 D(20,19,22,24) -7.6125 calculate D2E/DX2 analytically ! ! D69 D(20,19,22,25) -129.6337 calculate D2E/DX2 analytically ! ! D70 D(21,19,22,23) -10.0856 calculate D2E/DX2 analytically ! ! D71 D(21,19,22,24) -125.3906 calculate D2E/DX2 analytically ! ! D72 D(21,19,22,25) 112.5882 calculate D2E/DX2 analytically ! ! D73 D(19,22,25,26) -80.6042 calculate D2E/DX2 analytically ! ! D74 D(19,22,25,27) 163.6222 calculate D2E/DX2 analytically ! ! D75 D(19,22,25,28) 40.4215 calculate D2E/DX2 analytically ! ! D76 D(23,22,25,26) 42.3816 calculate D2E/DX2 analytically ! ! D77 D(23,22,25,27) -73.392 calculate D2E/DX2 analytically ! ! D78 D(23,22,25,28) 163.4074 calculate D2E/DX2 analytically ! ! D79 D(24,22,25,26) 157.7211 calculate D2E/DX2 analytically ! ! D80 D(24,22,25,27) 41.9475 calculate D2E/DX2 analytically ! ! D81 D(24,22,25,28) -81.2532 calculate D2E/DX2 analytically ! ! D82 D(22,25,28,1) -10.2088 calculate D2E/DX2 analytically ! ! D83 D(22,25,28,29) 109.8288 calculate D2E/DX2 analytically ! ! D84 D(22,25,28,30) -131.6049 calculate D2E/DX2 analytically ! ! D85 D(26,25,28,1) 111.3173 calculate D2E/DX2 analytically ! ! D86 D(26,25,28,29) -128.6451 calculate D2E/DX2 analytically ! ! D87 D(26,25,28,30) -10.0788 calculate D2E/DX2 analytically ! ! D88 D(27,25,28,1) -133.1383 calculate D2E/DX2 analytically ! ! D89 D(27,25,28,29) -13.1007 calculate D2E/DX2 analytically ! ! D90 D(27,25,28,30) 105.4657 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690653 -0.961708 -0.962629 2 6 0 -1.290530 -0.947533 -0.746339 3 6 0 -0.514234 0.099500 -0.397493 4 6 0 0.877989 0.141350 -0.835621 5 1 0 2.514498 -0.981861 -1.668133 6 1 0 -0.893314 -1.768797 -1.342436 7 6 0 -2.738669 -1.073488 -0.386790 8 1 0 -3.345772 -0.903310 -1.301833 9 1 0 -2.958747 -2.111913 -0.067469 10 6 0 -3.168830 -0.090672 0.712706 11 1 0 -4.270928 -0.037284 0.766083 12 1 0 -2.827373 -0.461410 1.698121 13 6 0 -2.579022 1.300549 0.450584 14 1 0 -2.919086 2.013525 1.223093 15 1 0 -2.954144 1.687450 -0.516794 16 6 0 -1.044920 1.247189 0.424006 17 1 0 -0.647030 2.209543 0.040722 18 1 0 -0.651046 1.144904 1.456901 19 6 0 1.759278 1.343489 -0.650273 20 1 0 2.347890 1.601577 -1.546449 21 1 0 1.194148 2.249321 -0.374519 22 6 0 2.720775 0.894259 0.517243 23 1 0 2.745553 1.691621 1.278599 24 1 0 3.739939 0.819170 0.097665 25 6 0 2.390931 -0.451957 1.239288 26 1 0 1.592459 -0.258056 1.977918 27 1 0 3.284749 -0.768685 1.800658 28 6 0 1.906667 -1.656265 0.335783 29 1 0 2.670262 -2.446428 0.277282 30 1 0 1.001244 -2.110525 0.771308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.989052 0.000000 3 C 2.511387 1.349299 0.000000 4 C 1.375969 2.428191 1.460134 0.000000 5 H 1.084833 3.915242 3.457902 2.152404 0.000000 6 H 2.733593 1.089765 2.127711 2.653872 3.512624 7 C 4.467995 1.497413 2.514782 3.841548 5.407957 8 H 5.048173 2.129448 3.137048 4.375937 5.872232 9 H 4.872495 2.144667 3.312840 4.515285 5.813394 10 C 5.213447 2.528050 2.883676 4.339112 6.225980 11 H 6.275623 3.463920 3.935145 5.395249 7.270463 12 H 5.267110 2.928069 3.171250 4.529114 6.335465 13 C 5.034391 2.854243 2.534778 3.866392 5.970117 14 H 5.905852 3.911358 3.474637 4.707559 6.845097 15 H 5.365719 3.124649 2.913585 4.144553 6.193290 16 C 3.779595 2.499367 1.507872 2.550905 4.692032 17 H 4.065502 3.316728 2.159154 2.714973 4.806298 18 H 3.971837 3.105076 2.133158 2.932699 4.930480 19 C 2.327275 3.815670 2.603894 1.502053 2.648329 20 H 2.709840 4.514004 3.430465 2.190468 2.591663 21 H 3.301984 4.065925 2.746056 2.180852 3.722539 22 C 2.587622 4.591231 3.454513 2.406859 2.887602 23 H 3.629886 5.230246 3.996291 3.218860 3.985489 24 H 2.914674 5.398074 4.342936 3.085648 2.804186 25 C 2.366152 4.212062 3.379813 2.635574 2.957898 26 H 3.025159 4.025988 3.195086 2.930187 3.829848 27 H 3.195960 5.239500 4.474135 3.683833 3.559669 28 C 1.488270 3.448965 3.079150 2.379451 2.199990 29 H 2.168273 4.356875 4.132564 3.338771 2.440053 30 H 2.191256 2.984633 2.923522 2.769179 3.084589 6 7 8 9 10 6 H 0.000000 7 C 2.191358 0.000000 8 H 2.601012 1.111233 0.000000 9 H 2.451384 1.108480 1.770357 0.000000 10 C 3.495381 1.536183 2.179463 2.176746 0.000000 11 H 4.341919 2.179599 2.425323 2.592434 1.104681 12 H 3.833384 2.174710 3.076319 2.420481 1.106834 13 C 3.934134 2.522445 2.918196 3.472386 1.533648 14 H 4.999165 3.486248 3.881397 4.322773 2.179567 15 H 4.107839 2.772383 2.735269 3.825842 2.172436 16 C 3.498496 2.985250 3.591252 3.897159 2.526700 17 H 4.219119 3.916122 4.333073 4.902114 3.478797 18 H 4.047794 3.560706 4.366617 4.272709 2.901673 19 C 4.147489 5.112996 5.615530 5.877009 5.310441 20 H 4.680432 5.862923 6.225117 6.643628 6.196909 21 H 4.630295 5.148617 5.604451 6.030023 5.068846 22 C 4.859209 5.873230 6.583562 6.452591 5.974591 23 H 5.664422 6.363650 7.106092 6.986975 6.202961 24 H 5.498955 6.766773 7.425149 7.313748 6.995511 25 C 4.380141 5.416938 6.290530 5.751706 5.596316 26 H 4.414313 5.001544 5.963158 5.322957 4.929366 27 H 5.323108 6.415559 7.321707 6.653977 6.579667 28 C 3.266340 4.737181 5.553093 4.903314 5.324831 29 H 3.972625 5.619830 6.408392 5.649469 6.311432 30 H 2.859028 4.050134 4.965061 4.047849 4.633871 11 12 13 14 15 11 H 0.000000 12 H 1.769867 0.000000 13 C 2.179881 2.173137 0.000000 14 H 2.498430 2.521778 1.104875 0.000000 15 H 2.520793 3.088610 1.107352 1.770525 0.000000 16 C 3.489128 2.778455 1.535260 2.176766 2.173493 17 H 4.325161 3.825553 2.174132 2.568786 2.430263 18 H 3.870186 2.715663 2.180365 2.439913 3.081248 19 C 6.346336 5.459852 4.476000 5.083851 4.727840 20 H 7.200168 6.447208 5.324774 5.964989 5.401771 21 H 6.032958 5.274137 3.977156 4.418897 4.188588 22 C 7.057875 5.832174 5.315765 5.793014 5.822636 23 H 7.244501 5.989077 5.402744 5.674050 5.975785 24 H 8.084200 6.879748 6.347089 6.858257 6.778069 25 C 6.691504 5.238445 5.328579 5.854497 6.019195 26 H 5.991376 4.433346 4.707786 5.107238 5.538969 27 H 7.661171 6.120700 6.363037 6.823624 7.094150 28 C 6.400698 5.069001 5.373763 6.127199 5.961107 29 H 7.363628 6.015237 6.451732 7.212944 7.025201 30 H 5.665170 4.270465 4.955461 5.707967 5.632842 16 17 18 19 20 16 C 0.000000 17 H 1.109662 0.000000 18 H 1.110167 1.771733 0.000000 19 C 3.004476 2.649121 3.207691 0.000000 20 H 3.939472 3.443585 4.268756 1.102816 0.000000 21 H 2.579794 1.887841 2.824638 1.102699 1.767516 22 C 3.783346 3.646800 3.509267 1.577776 2.213180 23 H 3.910951 3.648315 3.444935 2.194193 2.854319 24 H 4.815036 4.602377 4.608077 2.181133 2.291958 25 C 3.918782 4.212997 3.442519 2.681987 3.461096 26 H 3.411184 3.854489 2.696863 3.082234 4.055869 27 H 4.970408 5.236994 4.389815 3.577067 4.207015 28 C 4.141219 4.642510 3.955420 3.161100 3.788272 29 H 5.240889 5.721753 5.031924 4.006710 4.451547 30 H 3.947360 4.681191 3.714555 3.811263 4.578772 21 22 23 24 25 21 H 0.000000 22 C 2.227560 0.000000 23 H 2.334671 1.102752 0.000000 24 H 2.957929 1.104708 1.773296 0.000000 25 C 3.366537 1.562832 2.173069 2.176900 0.000000 26 H 3.461150 2.175890 2.370636 3.050809 1.104866 27 H 4.267362 2.174995 2.572233 2.372482 1.101982 28 C 4.033090 2.683444 3.577844 3.089557 1.581515 29 H 4.965262 3.349676 4.258140 3.441018 2.231905 30 H 4.512028 3.471320 4.213819 4.066615 2.213839 26 27 28 29 30 26 H 0.000000 27 H 1.776516 0.000000 28 C 2.179523 2.198355 0.000000 29 H 2.973684 2.347998 1.100390 0.000000 30 H 2.288468 2.841565 1.102645 1.772714 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718696 1.095427 -0.801127 2 6 0 1.262018 1.115277 -0.578910 3 6 0 0.512643 0.002354 -0.435910 4 6 0 -0.878333 0.008747 -0.879911 5 1 0 -2.543201 1.227047 -1.493753 6 1 0 0.843819 2.023637 -1.012012 7 6 0 2.706720 1.207607 -0.196082 8 1 0 3.317396 1.227344 -1.124265 9 1 0 2.900664 2.172832 0.313285 10 6 0 3.162233 0.046981 0.701311 11 1 0 4.265359 0.012030 0.748318 12 1 0 2.812089 0.217600 1.737346 13 6 0 2.607630 -1.284615 0.180403 14 1 0 2.966061 -2.121172 0.806860 15 1 0 2.991847 -1.473649 -0.840808 16 6 0 1.072654 -1.265494 0.157913 17 1 0 0.698995 -2.148455 -0.400753 18 1 0 0.676925 -1.368691 1.190007 19 6 0 -1.728842 -1.228417 -0.927041 20 1 0 -2.311266 -1.328364 -1.858168 21 1 0 -1.140831 -2.155521 -0.823756 22 6 0 -2.700704 -1.030359 0.300002 23 1 0 -2.704872 -1.956782 0.898153 24 1 0 -3.721686 -0.903317 -0.102286 25 6 0 -2.404575 0.164264 1.263137 26 1 0 -1.601025 -0.144811 1.955601 27 1 0 -3.305786 0.347640 1.870225 28 6 0 -1.951440 1.528409 0.603616 29 1 0 -2.734800 2.296221 0.691199 30 1 0 -1.057535 1.915319 1.120395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7979855 0.6151892 0.5483737 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.247865504623 2.070056641040 -1.513909840345 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.384868587377 2.107567329108 -1.093980781518 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 0.968755049490 0.004449180091 -0.823751094547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.659808411968 0.016529645907 -1.662790562273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.805952516612 2.318783056634 -2.822783544428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 1.594586767116 3.824119792102 -1.912426048007 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 C7 Shell 7 SP 6 bf 19 - 22 5.114959885459 2.282047210543 -0.370540694508 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 H8 Shell 8 S 6 bf 23 - 23 6.268969716883 2.319344853633 -2.124552622319 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 24 - 24 5.481460277161 4.106057310866 0.592023656997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 5.975753746682 0.088781682614 1.325285046454 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 H11 Shell 11 S 6 bf 29 - 29 8.060360488378 0.022733511311 1.414116812547 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 5.314078555890 0.411204124098 3.283108762509 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 C13 Shell 13 SP 6 bf 31 - 34 4.927706084306 -2.427569879091 0.340912658256 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 H14 Shell 14 S 6 bf 35 - 35 5.605043087235 -4.008434527533 1.524744471366 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 36 - 36 5.653770793607 -2.784793457482 -1.588895948464 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 C16 Shell 16 SP 6 bf 37 - 40 2.027022374612 -2.391437184546 0.298411398157 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 H17 Shell 17 S 6 bf 41 - 41 1.320909027971 -4.059992492098 -0.757312828201 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 H18 Shell 18 S 6 bf 42 - 42 1.279202387390 -2.586451586312 2.248787594159 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 C19 Shell 19 SP 6 bf 43 - 46 -3.267037763725 -2.321372603476 -1.751853436699 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 H20 Shell 20 S 6 bf 47 - 47 -4.367658906258 -2.510243884697 -3.511427887636 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 H21 Shell 21 S 6 bf 48 - 48 -2.155858658833 -4.073343515256 -1.556673260503 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 C22 Shell 22 SP 6 bf 49 - 52 -5.103591114390 -1.947095421571 0.566921809863 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 H23 Shell 23 S 6 bf 53 - 53 -5.111467012139 -3.697782462023 1.697262957604 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 H24 Shell 24 S 6 bf 54 - 54 -7.032967981525 -1.707022522844 -0.193292606779 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 C25 Shell 25 SP 6 bf 55 - 58 -4.543987900118 0.310414430804 2.386982114429 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 H26 Shell 26 S 6 bf 59 - 59 -3.025498317198 -0.273653642777 3.695550925730 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 H27 Shell 27 S 6 bf 60 - 60 -6.247030085291 0.656944645660 3.534213487550 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 C28 Shell 28 SP 6 bf 61 - 64 -3.687687090879 2.888274837798 1.140669732883 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 H29 Shell 29 S 6 bf 65 - 65 -5.168023522959 4.339228057778 1.306177599741 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 H30 Shell 30 S 6 bf 66 - 66 -1.998451754149 3.619427523609 2.117240377220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 66 symmetry adapted basis functions of A symmetry. 66 basis functions, 396 primitive gaussians, 66 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 412.6309961212 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= 66 RedAO= F EigKep= 0.00D+00 NBF= 66 NBsUse= 66 1.00D-04 EigRej= 0.00D+00 NBFU= 66 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Extension\SJP115_Reactants.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=921157. 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) = 0.669705928848E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0015 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 66 NOA= 33 NOB= 33 NVA= 33 NVB= 33 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 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=111111111111111111111111111111 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=898962. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 93. LinEq1: Iter= 0 NonCon= 93 RMS=1.94D-01 Max=4.18D+00 NDo= 93 AX will form 93 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 93 RMS=3.03D-02 Max=3.56D-01 NDo= 93 LinEq1: Iter= 2 NonCon= 93 RMS=8.35D-03 Max=1.43D-01 NDo= 93 LinEq1: Iter= 3 NonCon= 93 RMS=1.49D-03 Max=1.93D-02 NDo= 93 LinEq1: Iter= 4 NonCon= 93 RMS=2.77D-04 Max=2.89D-03 NDo= 93 LinEq1: Iter= 5 NonCon= 93 RMS=5.19D-05 Max=4.59D-04 NDo= 93 LinEq1: Iter= 6 NonCon= 93 RMS=9.56D-06 Max=7.11D-05 NDo= 93 LinEq1: Iter= 7 NonCon= 58 RMS=1.30D-06 Max=9.89D-06 NDo= 93 LinEq1: Iter= 8 NonCon= 4 RMS=2.00D-07 Max=1.16D-06 NDo= 93 LinEq1: Iter= 9 NonCon= 3 RMS=2.85D-08 Max=1.83D-07 NDo= 93 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=2.52D-08 NDo= 93 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 97.71 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) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09615 -1.06639 -0.96723 -0.95829 -0.93449 Alpha occ. eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 Alpha occ. eigenvalues -- -0.66641 -0.63147 -0.59457 -0.57734 -0.55348 Alpha occ. eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 Alpha occ. eigenvalues -- -0.47833 -0.47704 -0.46847 -0.46280 -0.44493 Alpha occ. eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 Alpha occ. eigenvalues -- -0.39602 -0.35392 -0.28276 Alpha virt. eigenvalues -- 0.00779 0.07587 0.14205 0.14540 0.14955 Alpha virt. eigenvalues -- 0.15424 0.15581 0.16830 0.17242 0.17834 Alpha virt. eigenvalues -- 0.18253 0.18867 0.19758 0.20397 0.20679 Alpha virt. eigenvalues -- 0.21190 0.21422 0.21840 0.22376 0.22563 Alpha virt. eigenvalues -- 0.22757 0.23053 0.23202 0.23451 0.23703 Alpha virt. eigenvalues -- 0.23982 0.24053 0.24104 0.24167 0.24450 Alpha virt. eigenvalues -- 0.24584 0.25044 0.25265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09615 -1.06639 -0.96723 -0.95829 -0.93449 1 1 C 1S 0.32768 -0.16850 0.07634 0.19703 -0.11015 2 1PX 0.03413 0.01394 -0.07859 0.06918 0.01926 3 1PY -0.10183 0.04142 0.08572 0.00413 -0.07943 4 1PZ 0.07422 -0.04043 0.10015 0.03510 -0.10343 5 2 C 1S 0.17576 0.27526 -0.00125 0.38618 0.17684 6 1PX -0.03246 0.06324 0.14001 -0.06958 0.10808 7 1PY -0.06088 -0.07619 0.08816 -0.03658 0.05912 8 1PZ 0.01568 0.04012 0.02055 -0.00560 0.00690 9 3 C 1S 0.28299 0.22973 -0.31220 0.28702 -0.07575 10 1PX -0.04408 0.13584 0.06731 -0.01174 -0.00644 11 1PY 0.00481 0.00094 0.07802 0.19138 0.09931 12 1PZ -0.00003 0.02971 0.01195 -0.05564 -0.04720 13 4 C 1S 0.38759 -0.10014 -0.26296 0.16593 0.07038 14 1PX -0.05849 0.12109 -0.09010 0.10387 -0.06999 15 1PY 0.01201 -0.01120 0.09579 0.15389 -0.09569 16 1PZ 0.06185 -0.00621 0.00034 0.02672 -0.04311 17 5 H 1S 0.11703 -0.06940 0.03735 0.05360 -0.02877 18 6 H 1S 0.06683 0.07882 0.00632 0.17994 0.08185 19 7 C 1S 0.11401 0.33414 0.28728 0.13427 0.34903 20 1PX -0.02705 -0.03571 0.03873 -0.10106 -0.00932 21 1PY -0.03102 -0.07993 -0.02029 0.04787 0.02438 22 1PZ 0.00588 0.02521 0.03269 -0.04958 -0.00208 23 8 H 1S 0.04386 0.13307 0.12594 0.05337 0.15491 24 9 H 1S 0.04000 0.12288 0.13207 0.06227 0.16771 25 10 C 1S 0.11885 0.36332 0.27019 -0.16758 0.10843 26 1PX -0.03020 -0.06501 0.01064 -0.00491 0.01693 27 1PY -0.00731 -0.01253 0.05488 0.10296 0.14090 28 1PZ -0.02264 -0.06220 -0.02988 -0.01010 -0.03052 29 11 H 1S 0.04115 0.13646 0.12746 -0.08082 0.05542 30 12 H 1S 0.05037 0.14942 0.10962 -0.07193 0.04140 31 13 C 1S 0.13647 0.35493 0.03100 -0.31275 -0.23905 32 1PX -0.03253 -0.03664 0.10095 0.00610 0.08688 33 1PY 0.02861 0.08111 0.06571 0.00968 0.06204 34 1PZ 0.00056 0.01092 0.02419 -0.02456 0.00034 35 14 H 1S 0.04920 0.13245 0.01216 -0.15269 -0.11866 36 15 H 1S 0.05644 0.14694 0.01528 -0.12834 -0.09603 37 16 C 1S 0.19638 0.29371 -0.26741 -0.17561 -0.31270 38 1PX -0.01159 0.07966 0.08206 -0.08675 -0.04553 39 1PY 0.04464 0.05798 -0.02592 0.08510 0.01941 40 1PZ -0.01990 -0.00983 0.04242 -0.03307 -0.00937 41 17 H 1S 0.08876 0.09978 -0.14443 -0.09727 -0.12996 42 18 H 1S 0.08568 0.11254 -0.11165 -0.08461 -0.13758 43 19 C 1S 0.31053 -0.14313 -0.23311 -0.23311 0.32965 44 1PX 0.01275 0.02633 -0.07795 0.06219 -0.04599 45 1PY 0.08737 -0.04373 -0.01316 0.04825 -0.00400 46 1PZ 0.05324 -0.02623 0.02023 -0.04626 0.01787 47 20 H 1S 0.11663 -0.06015 -0.09274 -0.10445 0.15549 48 21 H 1S 0.12144 -0.03548 -0.13204 -0.11772 0.13027 49 22 C 1S 0.28293 -0.17247 0.06102 -0.30549 0.23980 50 1PX 0.05882 -0.02287 -0.04016 -0.00996 0.02374 51 1PY 0.05422 -0.03425 0.07172 0.02740 -0.06623 52 1PZ -0.02565 0.00909 0.09209 0.01641 -0.08529 53 23 H 1S 0.10488 -0.06372 0.02269 -0.14849 0.11449 54 24 H 1S 0.11453 -0.07393 0.03502 -0.13635 0.10999 55 25 C 1S 0.27571 -0.17296 0.30648 -0.10629 -0.12747 56 1PX 0.02566 -0.00616 -0.00245 0.03737 -0.03363 57 1PY 0.00235 -0.00224 0.06367 0.10056 -0.12954 58 1PZ -0.07779 0.04407 -0.00746 0.00943 -0.02172 59 26 H 1S 0.11671 -0.06664 0.12441 -0.04656 -0.06117 60 27 H 1S 0.09943 -0.06694 0.14600 -0.05395 -0.06151 61 28 C 1S 0.27774 -0.16348 0.32624 0.15010 -0.32381 62 1PX 0.00966 0.00843 -0.03607 0.04183 0.00254 63 1PY -0.08820 0.04861 -0.03604 0.01734 0.00220 64 1PZ -0.04794 0.02264 0.02438 -0.05325 -0.00468 65 29 H 1S 0.09551 -0.06151 0.15066 0.05736 -0.14838 66 30 H 1S 0.10976 -0.05567 0.13128 0.08064 -0.14573 6 7 8 9 10 O O O O O Eigenvalues -- -0.90120 -0.80424 -0.78162 -0.75736 -0.73318 1 1 C 1S 0.35934 -0.02520 -0.21311 -0.26804 -0.12893 2 1PX 0.02518 -0.10661 0.07562 -0.02565 0.08507 3 1PY -0.07546 0.09369 -0.04771 0.12396 -0.14077 4 1PZ -0.03000 0.07501 0.03291 0.12250 -0.06328 5 2 C 1S -0.24471 -0.06193 -0.27386 0.16588 0.06768 6 1PX 0.02897 0.21669 -0.03225 -0.13035 0.07681 7 1PY 0.05725 0.09033 -0.07911 -0.05802 0.12146 8 1PZ -0.00503 0.03157 0.03404 -0.02185 -0.05107 9 3 C 1S -0.21114 -0.15727 0.16133 0.09054 -0.13473 10 1PX -0.12643 0.07487 -0.17840 0.06168 -0.08228 11 1PY -0.02725 -0.19699 -0.16357 0.14822 0.04228 12 1PZ -0.02621 0.08448 0.01301 -0.05033 -0.08111 13 4 C 1S 0.25568 -0.15893 0.17276 -0.13823 0.17960 14 1PX -0.17584 -0.08886 0.15549 0.10314 -0.06013 15 1PY 0.07174 -0.14270 -0.13415 -0.17344 -0.09027 16 1PZ -0.03971 -0.01671 0.05068 -0.00554 -0.05553 17 5 H 1S 0.16116 0.01387 -0.14936 -0.14834 -0.08945 18 6 H 1S -0.08791 -0.03728 -0.16642 0.08008 0.08241 19 7 C 1S -0.00214 0.29489 0.02463 -0.20247 0.09551 20 1PX 0.10772 0.00396 0.17381 -0.07464 -0.04225 21 1PY -0.04217 0.10783 -0.06442 -0.07645 0.09082 22 1PZ 0.06026 -0.05102 0.13498 0.00987 -0.11642 23 8 H 1S 0.00466 0.15659 0.00040 -0.11994 0.08960 24 9 H 1S 0.00482 0.17212 0.03243 -0.13507 0.05493 25 10 C 1S 0.25008 -0.20601 0.29217 0.09488 -0.19434 26 1PX 0.03787 -0.04571 0.08377 0.01995 -0.02363 27 1PY -0.03837 0.15565 0.13266 -0.11882 -0.07803 28 1PZ 0.01069 -0.05945 0.07568 0.03819 -0.09953 29 11 H 1S 0.13492 -0.12380 0.18071 0.05807 -0.10397 30 12 H 1S 0.10772 -0.10079 0.16953 0.04773 -0.14693 31 13 C 1S 0.14926 -0.16877 -0.28944 0.09302 0.23247 32 1PX 0.09616 -0.16933 0.03026 0.12708 0.05791 33 1PY 0.03172 -0.05050 0.13465 0.03525 -0.13333 34 1PZ 0.03457 -0.04468 0.05633 0.01852 -0.06668 35 14 H 1S 0.08249 -0.10078 -0.16621 0.05690 0.15597 36 15 H 1S 0.06508 -0.07932 -0.16701 0.05284 0.16872 37 16 C 1S -0.13623 0.28919 0.02137 -0.22744 -0.11641 38 1PX 0.06210 -0.08259 -0.20578 0.04889 0.11662 39 1PY -0.05299 -0.08184 0.07515 0.06458 -0.09693 40 1PZ 0.02497 0.00708 -0.02004 -0.03651 -0.02148 41 17 H 1S -0.05391 0.19038 0.02493 -0.11674 -0.01693 42 18 H 1S -0.05906 0.15160 0.03900 -0.13597 -0.08130 43 19 C 1S 0.11716 0.21094 0.01326 0.31617 0.12519 44 1PX 0.05696 0.02519 0.16344 -0.00993 0.15430 45 1PY 0.09224 -0.08749 0.01990 -0.16312 0.06941 46 1PZ -0.08187 -0.05524 -0.01975 -0.06546 -0.11067 47 20 H 1S 0.06870 0.11803 -0.03739 0.18814 0.05804 48 21 H 1S 0.01751 0.15743 0.04921 0.20702 0.06006 49 22 C 1S -0.28936 -0.14962 -0.18518 -0.08012 -0.28954 50 1PX 0.04684 0.05544 0.06972 0.05690 0.12377 51 1PY -0.01569 -0.03678 0.05916 -0.08939 0.13020 52 1PZ -0.13142 -0.10705 0.06850 -0.13425 0.05478 53 23 H 1S -0.16541 -0.08318 -0.09167 -0.03513 -0.18183 54 24 H 1S -0.13000 -0.07646 -0.13358 -0.04393 -0.20495 55 25 C 1S -0.34897 -0.10954 0.19285 -0.08827 0.30019 56 1PX 0.04828 0.04401 0.03908 0.04718 0.03971 57 1PY 0.08973 0.13619 0.04594 0.15539 0.04684 58 1PZ -0.04711 -0.01331 0.10038 0.01255 0.16343 59 26 H 1S -0.17173 -0.05509 0.13635 -0.04096 0.20507 60 27 H 1S -0.18819 -0.06193 0.10662 -0.04299 0.17737 61 28 C 1S 0.05094 0.25059 -0.00057 0.29143 -0.12981 62 1PX 0.04576 -0.02115 -0.00025 -0.00186 -0.01446 63 1PY 0.03725 0.08214 -0.04609 0.13571 -0.13063 64 1PZ -0.14469 0.01549 0.14093 0.13204 0.15491 65 29 H 1S 0.01316 0.15570 -0.01168 0.19573 -0.10029 66 30 H 1S 0.00921 0.12122 0.02740 0.19771 -0.05015 11 12 13 14 15 O O O O O Eigenvalues -- -0.66641 -0.63147 -0.59457 -0.57734 -0.55348 1 1 C 1S 0.15938 -0.06347 -0.09699 -0.19998 0.06357 2 1PX -0.17387 0.16510 0.15589 0.04860 0.24051 3 1PY -0.00449 -0.04258 -0.16355 -0.15548 -0.03993 4 1PZ -0.15976 0.07574 0.17883 -0.03130 -0.17382 5 2 C 1S 0.18526 0.16503 -0.02450 -0.00237 -0.11312 6 1PX -0.01566 -0.07642 0.13625 0.03928 -0.07998 7 1PY -0.03995 0.35160 -0.12516 0.03970 -0.13123 8 1PZ 0.04062 -0.05950 0.15575 0.02071 0.05645 9 3 C 1S -0.07309 -0.21113 -0.04788 -0.00333 0.00911 10 1PX 0.27969 -0.16373 0.13140 -0.05394 0.00463 11 1PY 0.07319 0.11031 0.00777 -0.02269 0.12120 12 1PZ 0.08411 0.00816 0.16008 -0.00543 -0.02098 13 4 C 1S -0.18534 0.05060 0.01462 0.16912 0.04120 14 1PX -0.22859 -0.01029 -0.20464 -0.03789 0.03169 15 1PY 0.01098 0.06704 0.01260 -0.09570 0.29472 16 1PZ -0.11399 0.04783 0.11401 -0.06248 -0.13689 17 5 H 1S 0.22089 -0.14711 -0.22081 -0.12195 -0.01093 18 6 H 1S 0.06189 0.30161 -0.15485 0.00147 -0.11913 19 7 C 1S -0.15995 -0.07845 0.02497 0.01557 0.05612 20 1PX -0.17728 -0.09797 -0.14768 -0.06454 0.11853 21 1PY -0.09930 0.17834 -0.11324 0.06789 0.00073 22 1PZ 0.08347 0.06849 0.05024 0.05224 0.10495 23 8 H 1S -0.18179 -0.10540 -0.07424 -0.04631 0.01100 24 9 H 1S -0.12495 0.07519 -0.05791 0.05694 0.07602 25 10 C 1S 0.12399 0.07450 -0.03310 -0.01741 -0.03323 26 1PX -0.06992 0.05250 -0.25514 -0.10626 -0.10126 27 1PY -0.00331 -0.01711 -0.01461 -0.00178 0.11082 28 1PZ 0.15021 0.27204 -0.04754 0.09570 -0.02136 29 11 H 1S 0.01754 0.07826 -0.18991 -0.07862 -0.09128 30 12 H 1S 0.15910 0.19049 0.00707 0.07543 0.00489 31 13 C 1S -0.13860 -0.05144 0.03187 0.01976 0.01684 32 1PX -0.11404 -0.03844 -0.11397 -0.07770 -0.13583 33 1PY 0.12449 -0.12084 0.14364 -0.01505 -0.02617 34 1PZ 0.11745 0.23784 0.03958 0.11399 0.01493 35 14 H 1S -0.10633 0.11583 -0.06857 0.04477 -0.00285 36 15 H 1S -0.17210 -0.16075 -0.05416 -0.07878 -0.03121 37 16 C 1S 0.10013 0.09866 -0.01636 0.02407 0.02178 38 1PX 0.00845 -0.05047 0.13045 0.06393 0.13095 39 1PY 0.04170 -0.25806 0.19382 0.03807 -0.01942 40 1PZ 0.09485 0.23058 0.11472 0.08991 0.08086 41 17 H 1S -0.00327 0.11846 -0.18974 -0.07568 -0.04123 42 18 H 1S 0.09806 0.21714 0.02226 0.04236 0.03341 43 19 C 1S 0.12941 -0.02747 0.01894 -0.03230 -0.00172 44 1PX -0.05401 0.02894 -0.07042 -0.09207 -0.18574 45 1PY -0.02388 -0.02276 0.15632 0.31788 -0.15539 46 1PZ -0.16567 0.08718 0.15035 -0.13925 -0.27727 47 20 H 1S 0.16978 -0.07199 -0.06585 0.07775 0.24189 48 21 H 1S 0.04617 0.02525 -0.11466 -0.24955 -0.00055 49 22 C 1S -0.18111 0.03448 0.03446 0.03661 -0.03482 50 1PX 0.04482 0.05732 0.18822 -0.28456 -0.19731 51 1PY 0.11446 -0.06878 0.03207 0.21441 -0.24107 52 1PZ -0.02799 0.03009 -0.07802 -0.19334 0.01174 53 23 H 1S -0.15512 0.06597 -0.03233 -0.18297 0.13198 54 24 H 1S -0.09176 -0.03376 -0.08430 0.26368 0.09028 55 25 C 1S 0.17457 -0.04196 -0.02944 -0.03219 -0.02049 56 1PX -0.03991 0.10637 0.27207 -0.28363 0.01372 57 1PY 0.02943 -0.03952 -0.02212 0.17170 0.01588 58 1PZ 0.09764 0.00336 -0.11042 -0.11544 0.32535 59 26 H 1S 0.09472 0.04430 0.07732 -0.23897 0.13862 60 27 H 1S 0.13920 -0.08099 -0.21136 0.12364 0.11086 61 28 C 1S -0.14538 0.02042 0.03308 0.05285 -0.01562 62 1PX -0.11128 0.14843 0.22608 -0.19472 0.23052 63 1PY -0.11349 0.00662 -0.13871 0.07555 0.15442 64 1PZ -0.04255 0.04688 0.06810 0.17383 0.17945 65 29 H 1S -0.07011 -0.05430 -0.15635 0.16663 -0.03462 66 30 H 1S -0.15831 0.10724 0.12248 -0.01076 0.21788 16 17 18 19 20 O O O O O Eigenvalues -- -0.54798 -0.53766 -0.52750 -0.50792 -0.49699 1 1 C 1S -0.05219 -0.02862 -0.00751 -0.05368 -0.06232 2 1PX 0.12823 0.07180 0.04304 -0.18486 0.02399 3 1PY -0.11658 -0.07641 -0.01707 -0.03895 -0.09335 4 1PZ 0.09491 -0.17873 0.06656 -0.28896 -0.02702 5 2 C 1S 0.06315 0.09698 0.01442 0.02006 0.00812 6 1PX -0.11689 0.16867 -0.03875 -0.08736 -0.18902 7 1PY 0.01283 0.12894 -0.00099 -0.06938 -0.29033 8 1PZ -0.13687 -0.10525 0.06513 0.02117 -0.01539 9 3 C 1S -0.06005 -0.17227 -0.03692 0.09515 -0.05178 10 1PX 0.11153 0.02820 0.04087 0.15609 0.09067 11 1PY 0.05434 -0.10417 0.03110 -0.03100 0.36951 12 1PZ -0.03793 -0.09130 -0.09505 0.03948 -0.11466 13 4 C 1S -0.08671 0.16096 -0.00031 -0.02490 0.03479 14 1PX -0.11736 -0.13099 -0.01736 -0.13157 -0.09240 15 1PY 0.13583 -0.07615 0.01509 -0.15338 0.02185 16 1PZ 0.00148 -0.14667 -0.00638 -0.08889 -0.02381 17 5 H 1S -0.14344 0.01558 -0.06060 0.20202 -0.05207 18 6 H 1S 0.10978 0.11367 -0.00074 -0.01328 -0.12288 19 7 C 1S -0.07136 -0.06116 -0.01603 -0.02589 0.03581 20 1PX 0.16165 -0.17346 -0.10111 0.06112 0.23250 21 1PY -0.14499 -0.26485 0.05124 0.20125 -0.19855 22 1PZ -0.16079 -0.12793 0.39883 0.06902 -0.00180 23 8 H 1S 0.12068 -0.02573 -0.28210 -0.02702 0.11016 24 9 H 1S -0.15635 -0.25784 0.14452 0.14743 -0.08238 25 10 C 1S 0.06771 0.10161 0.02867 -0.04773 -0.00792 26 1PX 0.31629 -0.06753 -0.11078 0.23085 0.02420 27 1PY 0.03209 -0.06741 0.28594 0.06001 0.21876 28 1PZ -0.14871 -0.11101 0.15809 0.12562 -0.08961 29 11 H 1S 0.25340 0.00074 -0.06821 0.14989 0.00603 30 12 H 1S -0.13048 -0.01785 0.17062 0.01520 -0.04622 31 13 C 1S -0.09869 -0.04940 0.00161 -0.01482 -0.02996 32 1PX 0.00829 -0.06305 -0.15770 0.05618 -0.19308 33 1PY 0.03532 0.26051 -0.11305 -0.20575 -0.15263 34 1PZ -0.20601 -0.13475 -0.30144 -0.04502 0.08676 35 14 H 1S -0.14939 -0.23670 -0.09911 0.10325 0.06171 36 15 H 1S 0.08472 0.01793 0.16847 0.06096 -0.10198 37 16 C 1S 0.11769 0.05744 -0.00416 0.01432 -0.00171 38 1PX -0.07019 0.01879 0.15857 -0.04714 0.18774 39 1PY -0.16512 -0.08229 -0.19214 0.08734 -0.26205 40 1PZ -0.10087 -0.11991 -0.39649 -0.07344 0.18663 41 17 H 1S 0.18902 0.11430 0.21767 -0.02649 0.04292 42 18 H 1S 0.01833 -0.04938 -0.28969 -0.03045 0.09413 43 19 C 1S -0.00325 -0.05659 -0.01047 -0.00378 0.03540 44 1PX -0.24030 0.19458 0.04219 -0.11830 0.08172 45 1PY 0.06038 0.15776 -0.01905 0.32164 0.02302 46 1PZ -0.08433 0.05011 0.02750 0.09179 0.20227 47 20 H 1S 0.13075 -0.14284 -0.03900 -0.03075 -0.14503 48 21 H 1S -0.11532 -0.03398 0.03980 -0.24264 0.05009 49 22 C 1S 0.00427 0.03673 0.00893 0.05296 0.02042 50 1PX -0.07456 -0.01334 0.00196 0.16778 0.21008 51 1PY 0.14553 -0.14539 0.05170 -0.03021 -0.02127 52 1PZ -0.19979 0.15422 0.01084 -0.07455 0.03345 53 23 H 1S -0.16369 0.16721 -0.02368 0.01539 0.03819 54 24 H 1S 0.11260 -0.02644 0.00293 -0.06721 -0.14761 55 25 C 1S 0.02745 -0.07146 0.01477 -0.03077 -0.00395 56 1PX 0.08975 -0.05435 -0.01804 0.25435 -0.08735 57 1PY 0.09645 -0.07591 0.01178 -0.08913 0.02637 58 1PZ -0.09806 0.12838 -0.07991 0.08707 -0.08037 59 26 H 1S -0.00424 0.00768 -0.04848 0.17934 -0.09394 60 27 H 1S -0.06659 0.03873 -0.01280 -0.14690 0.02255 61 28 C 1S 0.00441 0.03161 0.01019 -0.00473 0.01262 62 1PX 0.14337 0.00827 0.01359 0.01165 -0.24021 63 1PY -0.18676 0.27898 -0.06887 0.19411 0.06609 64 1PZ 0.07562 0.16418 -0.02641 0.24062 0.04164 65 29 H 1S -0.15976 0.16198 -0.03879 0.10585 0.17156 66 30 H 1S 0.05972 0.14056 -0.01445 0.14012 -0.10820 21 22 23 24 25 O O O O O Eigenvalues -- -0.47833 -0.47704 -0.46847 -0.46280 -0.44493 1 1 C 1S 0.01388 0.02349 0.02879 0.02267 0.04194 2 1PX 0.07895 0.05794 0.01772 0.21886 -0.09508 3 1PY -0.12450 -0.04563 -0.15598 -0.11617 0.03142 4 1PZ -0.02551 0.03030 -0.12574 0.17119 -0.16875 5 2 C 1S 0.06033 0.05084 -0.02903 -0.00228 -0.00490 6 1PX 0.05964 0.31766 0.06737 -0.03504 -0.13163 7 1PY 0.00117 -0.30263 0.03185 -0.01723 -0.01897 8 1PZ 0.26579 0.08117 -0.07098 0.00522 0.00359 9 3 C 1S -0.03080 0.01966 0.03100 0.00990 -0.01304 10 1PX 0.00426 0.14479 -0.01198 0.26202 0.09709 11 1PY 0.06591 -0.00467 -0.10147 -0.08434 0.05093 12 1PZ 0.24398 -0.07255 -0.03348 0.13185 0.04114 13 4 C 1S 0.00689 0.01660 0.00166 0.00059 -0.05006 14 1PX -0.12792 -0.07462 0.01699 -0.26427 -0.07190 15 1PY 0.10027 0.00862 0.18268 0.08324 -0.10999 16 1PZ 0.08313 -0.05554 0.06942 -0.01145 -0.01727 17 5 H 1S -0.03925 -0.04035 0.04970 -0.21684 0.16844 18 6 H 1S -0.06204 -0.27792 0.00342 0.00301 0.02800 19 7 C 1S 0.01375 0.04648 -0.01112 -0.06728 -0.01533 20 1PX -0.20207 -0.25142 -0.01511 0.05568 0.12380 21 1PY -0.05034 -0.09091 0.09259 0.28705 0.06138 22 1PZ 0.27135 -0.21035 -0.15062 -0.10628 0.02989 23 8 H 1S -0.24686 0.04986 0.08503 0.05967 0.02561 24 9 H 1S 0.04006 -0.14577 0.00152 0.12838 0.06303 25 10 C 1S -0.01187 -0.02514 0.00206 -0.04843 -0.01140 26 1PX 0.13393 0.08070 -0.04339 0.27721 0.02108 27 1PY 0.06551 -0.00779 -0.11556 -0.11346 -0.02318 28 1PZ -0.21858 0.20391 0.15075 0.16468 -0.04461 29 11 H 1S 0.08786 0.05608 -0.02469 0.20209 0.00981 30 12 H 1S -0.18027 0.10663 0.10330 0.01097 -0.04695 31 13 C 1S -0.02374 -0.07519 0.00741 -0.00018 0.02109 32 1PX 0.31762 0.17650 -0.04283 -0.12458 -0.06328 33 1PY -0.07597 -0.28743 0.06164 0.00767 0.04130 34 1PZ -0.19282 0.22166 0.05429 -0.04232 0.04613 35 14 H 1S 0.02781 0.27141 -0.01976 -0.05652 -0.00974 36 15 H 1S 0.20842 -0.10809 -0.05151 -0.00465 -0.04580 37 16 C 1S -0.02282 -0.05792 0.01031 0.06732 -0.01065 38 1PX -0.30980 -0.17772 0.03864 0.13650 0.08473 39 1PY -0.00547 -0.16383 0.04705 0.26263 0.06218 40 1PZ 0.19260 -0.17325 -0.16658 -0.08383 0.02985 41 17 H 1S 0.00334 0.18602 0.03230 -0.12442 -0.05104 42 18 H 1S 0.20340 -0.09336 -0.12509 -0.08272 -0.01479 43 19 C 1S -0.00240 -0.03664 -0.02582 0.03646 0.02399 44 1PX 0.01757 0.10628 -0.14229 0.08968 0.33084 45 1PY -0.05424 -0.01209 -0.13644 -0.00800 -0.10652 46 1PZ 0.12214 -0.07375 0.32448 -0.04872 0.24490 47 20 H 1S -0.08381 -0.01549 -0.15749 0.00776 -0.27997 48 21 H 1S 0.05771 0.04856 0.04352 0.04491 0.23773 49 22 C 1S -0.02660 -0.00335 -0.00983 -0.02929 0.00930 50 1PX -0.00936 -0.12891 0.06724 0.08621 -0.16580 51 1PY -0.11978 0.01132 -0.31720 -0.08061 0.18513 52 1PZ -0.07055 0.07097 -0.31545 0.21423 -0.11967 53 23 H 1S 0.03516 0.02138 0.07025 0.12788 -0.17275 54 24 H 1S 0.00026 0.06924 0.00649 -0.15115 0.17900 55 25 C 1S -0.02831 -0.01080 -0.00198 -0.02170 -0.00257 56 1PX -0.15269 -0.01759 0.04606 -0.27953 -0.16928 57 1PY 0.13719 0.00220 0.44215 -0.04907 0.04738 58 1PZ 0.10049 -0.02712 0.13005 0.00259 -0.02601 59 26 H 1S -0.07377 -0.03095 -0.01128 -0.16225 -0.11911 60 27 H 1S 0.14354 -0.00650 0.08437 0.16345 0.10514 61 28 C 1S -0.02230 0.02353 -0.01608 0.01634 -0.02409 62 1PX -0.07344 0.13193 -0.19725 0.00630 0.37441 63 1PY 0.01930 -0.03950 -0.22147 0.07048 -0.02529 64 1PZ 0.06692 0.02113 0.19965 -0.10850 0.18276 65 29 H 1S 0.04396 -0.07971 -0.00645 0.03745 -0.23029 66 30 H 1S -0.02517 0.08150 -0.12102 -0.01340 0.29039 26 27 28 29 30 O O O O O Eigenvalues -- -0.43571 -0.42642 -0.41588 -0.40972 -0.40589 1 1 C 1S 0.04668 0.02306 0.00520 0.00401 0.00893 2 1PX 0.11007 -0.12828 -0.00232 0.07626 0.03306 3 1PY 0.11090 0.15006 0.04651 -0.01319 -0.01159 4 1PZ 0.06990 0.25387 0.09494 -0.01413 -0.16832 5 2 C 1S -0.02088 0.04502 0.01397 0.00911 0.00219 6 1PX 0.04099 0.03065 -0.00891 0.17808 0.19353 7 1PY 0.00713 0.04877 -0.01675 -0.08138 0.19518 8 1PZ 0.00754 -0.02844 0.06924 0.10551 0.00151 9 3 C 1S 0.01580 -0.01258 0.00106 -0.03193 0.03045 10 1PX -0.05624 -0.02907 0.02684 -0.06634 -0.14574 11 1PY -0.01967 -0.03111 0.01279 0.09241 -0.22063 12 1PZ 0.02055 0.01756 -0.06004 -0.01186 0.03291 13 4 C 1S -0.04449 0.04326 0.01309 0.07282 0.01079 14 1PX 0.04246 -0.01199 -0.00985 0.07700 0.17348 15 1PY 0.10775 -0.28836 -0.05793 0.08820 0.14494 16 1PZ 0.12878 0.07347 -0.00026 0.02021 0.02068 17 5 H 1S -0.05880 -0.02474 -0.04141 -0.03869 0.07890 18 6 H 1S -0.01627 0.05609 -0.02350 -0.14684 0.08066 19 7 C 1S 0.01254 -0.00526 0.02416 -0.01349 0.02623 20 1PX -0.01463 -0.00618 -0.06352 -0.19688 -0.15575 21 1PY -0.04495 -0.18346 0.08625 0.12861 -0.23958 22 1PZ -0.08621 -0.02139 0.23760 -0.08709 0.06102 23 8 H 1S 0.05872 0.00760 -0.18708 -0.03542 -0.10583 24 9 H 1S -0.05895 -0.14462 0.15746 0.02307 -0.16439 25 10 C 1S 0.00776 -0.01056 0.02963 -0.02641 -0.00180 26 1PX -0.08450 0.11714 0.13396 0.23987 0.21252 27 1PY -0.00488 0.25886 -0.20583 -0.07747 0.25603 28 1PZ 0.07350 0.03553 -0.37721 0.09454 -0.11776 29 11 H 1S -0.06229 0.08723 0.12087 0.19693 0.17191 30 12 H 1S 0.07966 0.02391 -0.34578 -0.01431 -0.12142 31 13 C 1S -0.00868 -0.01338 0.02730 0.00588 -0.00207 32 1PX 0.04124 -0.17043 -0.07122 -0.19253 -0.22155 33 1PY -0.01713 -0.22403 0.16953 0.05003 -0.24751 34 1PZ 0.00699 -0.07080 0.39632 -0.13957 0.10212 35 14 H 1S 0.02021 0.05533 0.07616 -0.15143 0.14980 36 15 H 1S 0.00561 0.02906 -0.33937 0.04810 -0.11366 37 16 C 1S -0.00705 -0.00112 0.02983 0.00468 0.03044 38 1PX -0.05447 0.15433 0.10185 0.21563 0.19103 39 1PY -0.04834 0.08030 -0.12379 -0.00928 0.21240 40 1PZ -0.09154 0.09075 -0.21892 0.12798 -0.02973 41 17 H 1S 0.06919 -0.14304 0.15490 -0.08823 -0.16990 42 18 H 1S -0.05120 0.01926 -0.17989 0.04447 -0.08447 43 19 C 1S 0.07692 0.03193 0.00403 -0.01259 -0.00686 44 1PX -0.26772 0.09234 -0.02392 0.13649 -0.13243 45 1PY 0.01355 0.22599 0.09536 -0.17868 -0.17323 46 1PZ 0.27541 0.02916 0.02202 0.05880 0.00879 47 20 H 1S -0.03199 -0.05844 -0.01090 -0.09517 0.06417 48 21 H 1S -0.05363 -0.11507 -0.05998 0.17086 0.03719 49 22 C 1S 0.01062 -0.05917 -0.01002 -0.00344 0.03475 50 1PX 0.23651 -0.17213 -0.02184 -0.21623 0.15863 51 1PY 0.19702 -0.26718 -0.06489 0.16199 0.10283 52 1PZ -0.29774 -0.13930 -0.07411 -0.14085 0.05002 53 23 H 1S -0.26591 0.09012 0.00560 -0.18137 -0.03240 54 24 H 1S -0.06458 0.11362 0.02705 0.22755 -0.10869 55 25 C 1S -0.00320 -0.05613 -0.01279 0.00085 0.04244 56 1PX -0.23288 -0.00337 0.03451 0.26221 -0.07415 57 1PY -0.26135 0.13730 0.00413 -0.13472 -0.01831 58 1PZ 0.26887 0.34048 0.12881 0.08127 -0.18391 59 26 H 1S 0.05446 0.10953 0.07271 0.23650 -0.11478 60 27 H 1S 0.24217 0.14559 0.02938 -0.16082 -0.01296 61 28 C 1S -0.08019 0.00169 -0.00149 -0.02423 -0.00797 62 1PX 0.12491 0.10032 -0.00850 -0.19230 0.01881 63 1PY 0.35186 -0.09482 0.00982 0.13704 0.00103 64 1PZ -0.18930 -0.25870 -0.11042 -0.05713 0.15571 65 29 H 1S 0.07130 -0.12959 0.00253 0.18090 -0.00456 66 30 H 1S 0.06289 -0.05646 -0.04715 -0.12645 0.06929 31 32 33 34 35 O O O V V Eigenvalues -- -0.39602 -0.35392 -0.28276 0.00779 0.07587 1 1 C 1S -0.01867 -0.04533 -0.04704 0.09276 -0.09172 2 1PX -0.14338 -0.19230 -0.35837 0.34941 -0.16342 3 1PY 0.15008 -0.14952 -0.47571 0.43713 -0.12972 4 1PZ -0.03741 -0.00620 0.17174 -0.21986 0.05105 5 2 C 1S 0.00113 0.01124 0.01310 0.00611 -0.01397 6 1PX 0.17762 -0.13989 0.10247 0.10965 0.14839 7 1PY -0.14705 0.14447 -0.11545 -0.15500 -0.14762 8 1PZ 0.09035 0.44821 -0.37250 -0.37915 -0.49484 9 3 C 1S 0.00047 0.02576 0.03683 -0.00959 0.00443 10 1PX -0.18536 -0.22352 -0.01272 -0.03896 -0.19254 11 1PY 0.17145 0.19446 -0.05011 0.06370 0.21281 12 1PZ -0.14831 0.48490 -0.23104 0.22211 0.58686 13 4 C 1S 0.03197 -0.01545 -0.03611 -0.07452 0.05243 14 1PX 0.23421 -0.04542 -0.10422 -0.10854 0.06820 15 1PY -0.10616 -0.04162 0.02959 -0.04716 0.05846 16 1PZ -0.00120 0.34605 0.49982 0.51769 -0.38434 17 5 H 1S 0.12148 0.09831 0.08641 0.02042 -0.01857 18 6 H 1S -0.20065 -0.00686 -0.00130 0.00151 -0.00732 19 7 C 1S 0.00409 0.00082 -0.00039 -0.00489 -0.00354 20 1PX -0.21996 0.04194 -0.02766 -0.00340 -0.01767 21 1PY 0.16875 -0.05240 0.02902 0.01333 0.01446 22 1PZ -0.07214 -0.17541 0.07699 0.01876 -0.01028 23 8 H 1S -0.04667 0.15999 -0.08855 -0.06555 -0.09190 24 9 H 1S 0.06838 -0.11337 0.06396 0.05341 0.06525 25 10 C 1S -0.00880 0.00363 0.00909 0.00909 0.01709 26 1PX 0.14556 -0.00041 -0.00269 -0.00455 -0.01019 27 1PY -0.17328 -0.04789 0.01558 0.00890 0.02684 28 1PZ 0.07430 0.04415 -0.02280 -0.00861 -0.02015 29 11 H 1S 0.13049 0.00731 0.00037 -0.00094 0.00526 30 12 H 1S -0.00696 0.03383 -0.01540 -0.00382 -0.00317 31 13 C 1S 0.00796 0.01221 0.00647 0.00816 0.02052 32 1PX -0.11384 -0.09749 -0.00625 -0.01390 -0.03881 33 1PY 0.15548 0.01454 0.01206 0.00304 0.00141 34 1PZ -0.14560 0.01935 -0.00066 0.00127 -0.00077 35 14 H 1S -0.20481 -0.02486 -0.00686 -0.00239 0.00579 36 15 H 1S 0.06438 -0.04366 0.00228 -0.00383 -0.00229 37 16 C 1S -0.00432 -0.01500 -0.01687 -0.01777 0.00443 38 1PX 0.13963 0.08993 0.01554 0.00825 -0.02966 39 1PY -0.20844 -0.11494 -0.02232 -0.03557 0.03208 40 1PZ 0.16912 -0.16877 0.05785 -0.00329 -0.01517 41 17 H 1S 0.00923 0.12690 -0.03244 0.02519 0.08054 42 18 H 1S 0.10110 -0.17603 0.04630 -0.03886 -0.10371 43 19 C 1S 0.02333 -0.01987 -0.05092 0.07575 -0.03203 44 1PX -0.15397 0.00307 -0.05514 0.08517 0.00004 45 1PY 0.10675 0.00668 -0.11787 0.13429 -0.02322 46 1PZ -0.00495 -0.10659 -0.04936 -0.02546 -0.02972 47 20 H 1S 0.08272 0.07667 0.06250 0.07189 -0.05731 48 21 H 1S -0.13986 -0.01256 0.03661 -0.03814 0.02514 49 22 C 1S 0.02318 -0.03684 -0.06259 -0.01659 0.02757 50 1PX 0.19982 -0.06542 -0.06989 -0.05188 0.05041 51 1PY -0.06895 -0.01762 -0.00305 0.02140 -0.02309 52 1PZ 0.03333 0.10034 0.07982 0.07633 -0.07687 53 23 H 1S 0.07842 0.04227 0.00890 0.02116 -0.00568 54 24 H 1S -0.16187 0.00037 -0.00077 0.02290 -0.01016 55 25 C 1S 0.01723 -0.03003 -0.06970 0.03399 -0.00392 56 1PX -0.18175 -0.01151 -0.04841 0.03232 -0.01404 57 1PY 0.09201 -0.03331 -0.11669 0.10899 -0.04208 58 1PZ -0.07768 0.01204 0.08592 -0.04954 0.00059 59 26 H 1S -0.16522 -0.00813 0.00846 -0.02230 0.01340 60 27 H 1S 0.11398 -0.00739 0.02547 -0.02367 0.01721 61 28 C 1S 0.01555 -0.03722 -0.03456 -0.06735 0.05064 62 1PX 0.18070 -0.01861 0.04373 -0.04354 0.02131 63 1PY -0.11056 0.04261 0.09249 0.02365 -0.02069 64 1PZ 0.03747 0.08698 0.06737 0.13066 -0.10561 65 29 H 1S -0.16810 0.02642 0.02341 0.02395 -0.01822 66 30 H 1S 0.11435 0.03387 0.08077 -0.06510 0.03103 36 37 38 39 40 V V V V V Eigenvalues -- 0.14205 0.14540 0.14955 0.15424 0.15581 1 1 C 1S -0.03827 0.06907 0.04088 -0.06648 0.00161 2 1PX -0.04268 -0.09072 0.03823 -0.04048 -0.04546 3 1PY -0.06647 0.13963 0.01002 -0.01608 -0.04084 4 1PZ 0.00723 0.23712 0.07100 -0.03771 0.04780 5 2 C 1S -0.01819 -0.06803 0.08736 0.00447 0.03686 6 1PX 0.02281 -0.04558 0.24401 0.04387 0.10958 7 1PY 0.04418 0.07410 -0.00308 0.06843 -0.03634 8 1PZ 0.02310 -0.02277 0.04297 -0.00201 0.01348 9 3 C 1S -0.02106 -0.03752 -0.04142 -0.04900 0.04258 10 1PX 0.04999 -0.06412 0.25658 0.02203 0.05228 11 1PY 0.03170 0.15894 -0.07768 0.13511 -0.10229 12 1PZ -0.04682 -0.08743 0.14495 -0.02667 0.09344 13 4 C 1S -0.08670 -0.12232 0.14776 0.07643 0.03459 14 1PX 0.09798 0.05905 0.24350 0.02897 0.06825 15 1PY 0.18275 0.29038 -0.03179 -0.00015 0.02949 16 1PZ 0.10392 -0.03338 0.06485 0.00046 -0.06146 17 5 H 1S 0.01742 0.01350 0.07189 0.00182 -0.00501 18 6 H 1S -0.01108 -0.07098 0.08339 -0.08009 0.09109 19 7 C 1S -0.00620 0.00273 -0.04660 -0.09776 0.05733 20 1PX 0.00919 -0.10734 0.27870 -0.02844 0.16456 21 1PY 0.01546 0.07445 -0.05662 0.23764 -0.20425 22 1PZ -0.00171 -0.07142 0.12312 -0.13248 0.16625 23 8 H 1S 0.00094 -0.00206 -0.02360 -0.02729 0.00528 24 9 H 1S -0.01992 -0.02763 -0.03643 -0.11330 0.04882 25 10 C 1S -0.00880 0.01303 -0.09352 -0.04315 -0.04022 26 1PX 0.01252 -0.01958 0.13826 0.07730 0.04563 27 1PY 0.03848 0.12316 0.02997 0.50467 -0.30863 28 1PZ 0.00554 -0.03949 0.12917 -0.01710 0.10671 29 11 H 1S -0.01021 0.02908 -0.13309 -0.05044 -0.04831 30 12 H 1S -0.00002 -0.00086 -0.00233 -0.00235 -0.00567 31 13 C 1S -0.00552 0.03037 -0.07388 0.06153 -0.07523 32 1PX 0.05086 -0.03254 0.39748 0.30477 0.03952 33 1PY 0.02944 0.06266 0.09254 0.34133 -0.15667 34 1PZ 0.00881 0.00641 0.06006 0.11066 -0.02831 35 14 H 1S 0.01018 0.06033 -0.06452 0.08808 -0.09847 36 15 H 1S -0.00256 0.00053 -0.00952 0.00294 -0.00328 37 16 C 1S 0.02196 0.04849 0.07555 0.10125 -0.01290 38 1PX 0.03156 -0.09035 0.37522 0.17796 0.10802 39 1PY 0.04080 0.16727 -0.09550 0.13662 -0.10481 40 1PZ -0.01434 -0.06729 0.06849 -0.02803 0.05605 41 17 H 1S 0.01743 0.03572 0.06429 0.12632 -0.02416 42 18 H 1S 0.01890 0.01872 0.00100 0.02664 -0.01971 43 19 C 1S -0.14758 0.07964 -0.04495 0.05219 0.02246 44 1PX 0.40733 0.17814 0.08280 -0.15238 -0.08513 45 1PY 0.08632 0.23542 -0.04312 0.02318 0.01549 46 1PZ -0.39660 -0.04324 -0.06971 0.16954 0.12697 47 20 H 1S 0.00369 0.03062 0.02999 0.03350 0.06939 48 21 H 1S 0.00613 0.06896 -0.05863 0.04569 0.05083 49 22 C 1S 0.20309 0.15257 0.02642 -0.04125 0.13069 50 1PX 0.36143 0.14311 0.07017 -0.11213 0.05706 51 1PY 0.04528 0.20688 -0.09752 0.12592 0.38364 52 1PZ -0.34405 0.10432 -0.13143 0.21723 0.34141 53 23 H 1S 0.12480 -0.01215 -0.05681 0.03552 0.05474 54 24 H 1S 0.06759 0.05624 0.01495 -0.01669 0.04352 55 25 C 1S 0.06504 -0.25522 -0.06122 0.03635 -0.12676 56 1PX 0.11146 -0.04156 -0.06864 0.06337 0.11147 57 1PY 0.27781 -0.09758 -0.27186 0.26851 0.43751 58 1PZ -0.11993 0.39469 0.06036 -0.01252 0.26782 59 26 H 1S 0.02255 -0.08204 -0.02875 0.01854 -0.03907 60 27 H 1S 0.12029 -0.05877 0.00817 -0.02787 -0.04722 61 28 C 1S -0.13664 0.05933 0.06337 -0.04708 -0.03615 62 1PX 0.10173 -0.15042 -0.07847 0.07295 0.05054 63 1PY 0.27109 -0.22736 -0.20103 0.17122 0.14977 64 1PZ -0.14079 0.36219 0.16639 -0.14842 -0.06230 65 29 H 1S -0.00510 -0.04171 0.03081 -0.02891 -0.05278 66 30 H 1S -0.01578 -0.02840 0.01230 -0.01950 -0.06056 41 42 43 44 45 V V V V V Eigenvalues -- 0.16830 0.17242 0.17834 0.18253 0.18867 1 1 C 1S -0.10087 -0.03098 0.06212 -0.02957 0.20060 2 1PX -0.10328 -0.05951 0.01731 -0.07761 -0.15407 3 1PY 0.08446 0.02723 0.01071 -0.02414 0.27174 4 1PZ 0.03348 -0.00022 -0.03939 -0.00123 0.44911 5 2 C 1S 0.03226 -0.21772 -0.04813 0.00567 0.05187 6 1PX 0.10777 -0.27384 -0.17821 0.22241 0.02807 7 1PY 0.05576 0.02829 -0.09947 0.06269 -0.04409 8 1PZ 0.00086 -0.09965 -0.04104 0.06696 0.01885 9 3 C 1S -0.23145 0.11770 0.15681 0.29755 0.02188 10 1PX -0.07396 -0.09148 -0.26497 0.04836 -0.02370 11 1PY 0.32752 -0.02378 -0.15918 -0.18853 -0.06462 12 1PZ -0.13899 -0.00014 -0.02407 0.03798 0.03366 13 4 C 1S 0.04774 -0.11889 -0.16170 -0.24059 0.20253 14 1PX 0.05869 -0.07008 -0.26244 0.07559 -0.16664 15 1PY 0.19727 0.16192 -0.06742 0.37227 -0.03505 16 1PZ 0.04597 -0.03350 -0.07447 -0.04143 -0.09855 17 5 H 1S 0.02392 -0.03475 -0.08991 -0.04574 -0.03054 18 6 H 1S -0.04472 0.00510 0.05977 0.06974 0.01923 19 7 C 1S 0.12255 0.13889 0.18933 -0.06728 -0.03981 20 1PX 0.15495 -0.34059 -0.16312 0.16898 0.04701 21 1PY -0.26674 -0.07927 -0.21497 0.08893 0.03436 22 1PZ 0.23705 -0.06619 0.17916 0.00450 -0.02857 23 8 H 1S 0.03323 0.03624 0.13045 -0.04617 -0.02517 24 9 H 1S 0.00181 0.07400 -0.03020 -0.07329 0.00852 25 10 C 1S -0.16044 0.06864 -0.24668 0.02229 0.02388 26 1PX 0.13541 -0.04461 0.18829 0.00658 -0.00599 27 1PY -0.22157 -0.14796 0.12490 0.06249 0.01390 28 1PZ 0.26001 -0.09883 0.37602 -0.01182 -0.04274 29 11 H 1S -0.04058 -0.01795 0.00225 -0.02351 -0.01451 30 12 H 1S -0.06317 0.06959 -0.16440 -0.01197 0.02330 31 13 C 1S 0.00616 -0.24018 0.16738 0.08383 -0.00296 32 1PX -0.00981 0.38807 0.07490 -0.10159 0.00307 33 1PY 0.02769 -0.21662 0.28896 0.02489 -0.01490 34 1PZ 0.01481 -0.10239 0.22331 0.07210 -0.00614 35 14 H 1S 0.01408 -0.05766 -0.09435 -0.07452 -0.00713 36 15 H 1S 0.02189 -0.11392 0.14537 0.06410 -0.00764 37 16 C 1S 0.14575 0.16844 -0.04554 -0.17880 -0.01546 38 1PX -0.10809 0.44918 0.03416 -0.03161 0.01809 39 1PY 0.37113 -0.00096 -0.08252 -0.24931 -0.04136 40 1PZ -0.17843 -0.03174 0.10230 0.17801 0.02785 41 17 H 1S 0.07041 -0.00871 0.04471 -0.00182 -0.00476 42 18 H 1S 0.06909 0.07965 -0.07687 -0.08639 -0.01584 43 19 C 1S 0.10299 0.11254 -0.04678 0.20677 -0.06705 44 1PX -0.01165 0.02675 -0.02833 0.06091 -0.14995 45 1PY 0.16427 0.14498 -0.03373 0.41467 -0.12661 46 1PZ 0.09541 0.03009 -0.11910 0.08602 -0.09140 47 20 H 1S 0.00672 -0.04774 -0.10336 -0.03518 -0.13080 48 21 H 1S 0.05671 0.04987 0.04218 0.17492 0.04817 49 22 C 1S -0.13472 -0.07247 0.05058 -0.13645 -0.00619 50 1PX -0.15853 -0.09490 0.05331 -0.19207 -0.06245 51 1PY -0.12090 -0.05663 0.02892 -0.06191 -0.00647 52 1PZ -0.01369 -0.01024 -0.04687 -0.01464 -0.10280 53 23 H 1S 0.01878 0.02356 0.01212 0.08147 0.06854 54 24 H 1S -0.04917 -0.03654 -0.00808 -0.08833 -0.10717 55 25 C 1S 0.10861 0.05162 -0.02876 0.07421 0.12192 56 1PX -0.03089 -0.02720 0.00092 -0.06227 -0.05480 57 1PY -0.03364 -0.02578 -0.02204 -0.03659 0.08498 58 1PZ -0.17931 -0.08431 0.05124 -0.12578 -0.14310 59 26 H 1S 0.05635 0.03648 -0.01772 0.07879 0.07728 60 27 H 1S -0.01439 -0.01840 0.00297 -0.04696 -0.09262 61 28 C 1S -0.04872 -0.01883 0.02059 -0.02283 -0.23521 62 1PX 0.00029 -0.01341 -0.01899 -0.02239 -0.11192 63 1PY 0.08576 0.03204 -0.03993 0.04712 0.33894 64 1PZ -0.02058 -0.01494 0.02227 -0.03560 0.41326 65 29 H 1S -0.03142 -0.02171 -0.00076 -0.03414 -0.19355 66 30 H 1S 0.02751 0.02765 0.00322 0.05219 -0.03334 46 47 48 49 50 V V V V V Eigenvalues -- 0.19758 0.20397 0.20679 0.21190 0.21422 1 1 C 1S -0.00516 0.04892 -0.00152 0.01541 -0.06181 2 1PX -0.00314 -0.07935 0.02677 0.07222 -0.08303 3 1PY -0.03055 0.02980 0.01974 -0.07392 0.08012 4 1PZ 0.18781 0.08098 0.10835 0.09087 -0.08417 5 2 C 1S -0.16497 0.07243 -0.00426 -0.01110 -0.01330 6 1PX -0.25074 0.08059 0.04786 -0.12086 -0.06595 7 1PY -0.08290 0.01352 0.06897 -0.13158 -0.04354 8 1PZ -0.06001 0.01184 0.00225 0.04290 0.08134 9 3 C 1S -0.17351 0.12986 0.06543 -0.11247 -0.05044 10 1PX 0.31397 -0.19220 -0.02240 0.00807 0.01048 11 1PY -0.11003 -0.00664 0.04795 -0.11098 -0.06640 12 1PZ 0.13431 -0.01551 -0.04409 0.05968 -0.07179 13 4 C 1S 0.13180 -0.12508 -0.02393 -0.05479 0.09852 14 1PX 0.31823 -0.16032 -0.04460 0.15083 -0.06806 15 1PY 0.09526 0.11014 -0.04228 0.00257 0.05647 16 1PZ 0.01633 -0.11829 -0.03926 -0.01840 0.05303 17 5 H 1S 0.14789 -0.05965 0.09762 0.11728 -0.08348 18 6 H 1S 0.09722 -0.03650 -0.03356 0.09559 0.05376 19 7 C 1S 0.04913 0.01387 -0.00038 0.01519 -0.00749 20 1PX -0.28901 0.10250 0.03446 -0.03053 0.02963 21 1PY -0.05292 0.00277 0.03707 -0.26075 -0.21486 22 1PZ 0.03548 -0.01462 0.00707 -0.22589 -0.29934 23 8 H 1S 0.16591 -0.08160 -0.01250 -0.19611 -0.27269 24 9 H 1S 0.03682 -0.02153 -0.03972 0.32620 0.32682 25 10 C 1S -0.05897 0.00176 0.03753 -0.11977 -0.04186 26 1PX -0.12368 0.13512 -0.03963 0.25229 0.15028 27 1PY 0.06142 0.01926 -0.04018 0.04623 0.00219 28 1PZ 0.11984 -0.01057 -0.03608 -0.02004 -0.11401 29 11 H 1S 0.19321 -0.14361 0.00995 -0.16204 -0.11924 30 12 H 1S -0.15003 0.06771 -0.00109 0.19858 0.19453 31 13 C 1S 0.01994 0.05439 -0.04001 0.07454 -0.01475 32 1PX -0.06554 0.03743 0.00733 -0.04943 -0.03582 33 1PY 0.05164 0.05759 -0.10184 0.24207 -0.01601 34 1PZ 0.10097 -0.02721 0.04752 -0.16409 0.09163 35 14 H 1S -0.02281 0.00998 -0.07944 0.23578 -0.04635 36 15 H 1S 0.12579 -0.07341 0.06443 -0.17331 0.10783 37 16 C 1S -0.03696 0.06846 -0.00913 -0.03719 -0.02713 38 1PX -0.10089 -0.00672 0.04020 -0.06554 -0.00800 39 1PY -0.07216 -0.15237 0.12960 -0.12993 0.16852 40 1PZ 0.12832 -0.15919 0.16567 -0.13081 0.28473 41 17 H 1S 0.02964 -0.22599 0.18978 -0.16904 0.28138 42 18 H 1S -0.14874 0.10372 -0.12570 0.12155 -0.24727 43 19 C 1S 0.03644 0.10639 -0.02608 0.05843 -0.12698 44 1PX 0.13190 0.22937 -0.17514 -0.01639 -0.02798 45 1PY 0.02700 -0.11912 0.10852 0.07634 0.05186 46 1PZ 0.22229 0.19061 -0.07394 0.00262 0.01151 47 20 H 1S 0.25001 0.20279 -0.14177 -0.04594 0.08662 48 21 H 1S -0.12612 -0.30228 0.19672 0.04296 0.11010 49 22 C 1S -0.06984 -0.04641 -0.04297 -0.02977 0.00469 50 1PX -0.01308 0.14355 -0.01360 -0.12678 0.12980 51 1PY -0.11329 -0.25310 -0.06024 0.11369 -0.13094 52 1PZ 0.08158 0.20848 0.04462 -0.08264 0.08436 53 23 H 1S -0.09005 -0.29915 -0.04178 0.16391 -0.16100 54 24 H 1S 0.08901 0.30248 0.04792 -0.14533 0.16317 55 25 C 1S 0.07141 0.06831 0.04272 -0.01436 0.01793 56 1PX 0.04687 0.15742 0.37393 0.03403 0.02301 57 1PY 0.01941 -0.01018 -0.10585 -0.01326 -0.01293 58 1PZ -0.09391 -0.07797 -0.03311 -0.01885 0.00843 59 26 H 1S -0.02446 -0.13818 -0.33577 -0.01190 -0.03360 60 27 H 1S 0.02899 0.12576 0.32166 0.04731 0.00684 61 28 C 1S -0.08650 -0.05070 -0.04690 -0.04238 0.03596 62 1PX 0.04392 0.04053 0.33669 0.17384 -0.18382 63 1PY 0.11550 0.10697 -0.01756 -0.03568 0.02705 64 1PZ 0.08577 0.07535 0.14559 0.07302 -0.09204 65 29 H 1S 0.01146 -0.00957 0.29864 0.18149 -0.17655 66 30 H 1S -0.05738 -0.06439 -0.32585 -0.14802 0.16670 51 52 53 54 55 V V V V V Eigenvalues -- 0.21840 0.22376 0.22563 0.22757 0.23053 1 1 C 1S -0.15827 0.17810 0.04576 0.10075 -0.14737 2 1PX -0.15423 0.13442 0.02561 -0.08223 -0.07776 3 1PY 0.16515 -0.14705 -0.03750 0.04683 0.06384 4 1PZ -0.09260 0.06871 0.01396 -0.04056 -0.03174 5 2 C 1S -0.00986 -0.12254 -0.04039 0.04470 0.32486 6 1PX 0.01724 0.08973 0.11796 0.05820 -0.01999 7 1PY -0.13940 0.09176 0.03531 -0.03501 -0.26681 8 1PZ 0.03397 -0.01592 0.06790 0.03387 0.09213 9 3 C 1S -0.04653 0.17377 0.08020 0.04030 -0.21383 10 1PX 0.05646 -0.00511 -0.03975 -0.12061 -0.29412 11 1PY -0.12625 0.07955 0.06345 -0.02041 -0.23142 12 1PZ 0.05953 -0.02965 -0.02536 -0.03880 -0.04508 13 4 C 1S 0.21274 -0.20186 -0.07732 -0.04414 0.01056 14 1PX -0.07035 0.03304 -0.01759 -0.10414 -0.11091 15 1PY 0.15162 -0.17786 -0.03324 -0.01543 0.17278 16 1PZ 0.06368 -0.05686 -0.01989 -0.06586 -0.00656 17 5 H 1S -0.06972 0.01446 -0.00337 -0.18215 0.03476 18 6 H 1S 0.14705 0.05234 0.07111 0.02588 -0.01515 19 7 C 1S -0.07459 0.04205 -0.05333 -0.04286 -0.22180 20 1PX -0.03248 -0.00129 0.17046 0.06985 0.07200 21 1PY 0.02314 -0.01222 -0.17786 -0.01250 0.03006 22 1PZ 0.11549 0.11227 -0.28831 -0.00563 0.05102 23 8 H 1S 0.16590 0.06065 -0.28433 -0.01174 0.15001 24 9 H 1S -0.02096 -0.07450 0.28251 0.03047 0.09259 25 10 C 1S -0.06148 -0.08457 -0.06468 -0.03444 0.01288 26 1PX -0.12345 0.00000 -0.41063 -0.12796 -0.13743 27 1PY 0.01077 -0.08838 0.07150 -0.01242 0.03075 28 1PZ 0.07026 0.01553 0.19910 0.03316 -0.02652 29 11 H 1S 0.15957 0.05315 0.42160 0.13478 0.10420 30 12 H 1S -0.07120 0.05654 -0.28688 -0.04725 -0.03429 31 13 C 1S -0.01977 -0.05580 -0.09130 -0.06115 -0.06910 32 1PX -0.01887 -0.05728 0.05611 0.02647 0.09210 33 1PY 0.16634 0.15645 0.01104 0.03830 -0.00305 34 1PZ -0.27234 -0.34183 0.09026 -0.11165 -0.08277 35 14 H 1S 0.29054 0.34528 -0.00251 0.11830 0.06936 36 15 H 1S -0.22034 -0.23855 0.12724 -0.06119 -0.05259 37 16 C 1S -0.10580 -0.17757 -0.06044 -0.01286 0.19874 38 1PX 0.03561 0.07710 0.11223 0.06764 0.02349 39 1PY -0.10350 0.14331 0.00613 0.08034 0.04558 40 1PZ -0.08954 0.20975 -0.15037 0.10996 0.14383 41 17 H 1S -0.07113 0.34772 0.00473 0.14549 -0.02522 42 18 H 1S 0.16652 -0.03990 0.20867 -0.06538 -0.24235 43 19 C 1S -0.08487 -0.04290 0.06393 -0.13201 -0.02549 44 1PX -0.17203 0.02837 -0.00990 0.18505 0.09672 45 1PY 0.11765 0.03157 -0.01166 -0.09525 0.02320 46 1PZ -0.10437 0.02737 -0.04732 0.27695 0.02500 47 20 H 1S -0.10986 0.06459 -0.08380 0.38182 0.08171 48 21 H 1S 0.26250 -0.00861 -0.03901 -0.13042 -0.00593 49 22 C 1S -0.02066 0.04276 0.02231 -0.13012 0.07825 50 1PX 0.10196 0.07305 0.02957 -0.12936 -0.01812 51 1PY -0.08256 -0.13142 -0.04986 0.24566 -0.05688 52 1PZ 0.08825 0.07039 0.05228 -0.19674 -0.03151 53 23 H 1S -0.10574 -0.16517 -0.07770 0.36099 -0.07131 54 24 H 1S 0.14774 0.07516 0.03753 -0.13085 -0.06573 55 25 C 1S -0.02745 0.05187 0.00471 -0.11799 0.11119 56 1PX 0.18977 -0.18337 -0.05673 0.21324 -0.18838 57 1PY -0.06550 0.07950 0.03498 -0.10924 0.03451 58 1PZ 0.00025 -0.01718 -0.00671 -0.06797 0.08207 59 26 H 1S -0.14839 0.12801 0.04436 -0.06510 0.03405 60 27 H 1S 0.18295 -0.18159 -0.04955 0.28270 -0.24838 61 28 C 1S 0.05888 -0.05570 -0.01910 -0.05155 0.07431 62 1PX -0.14033 0.05663 0.05099 -0.10098 0.23108 63 1PY -0.00364 0.04720 0.00161 -0.04601 -0.03750 64 1PZ -0.09053 0.06701 0.02165 0.02948 -0.00543 65 29 H 1S -0.14242 0.05152 0.04751 -0.01012 0.13073 66 30 H 1S 0.11843 -0.05268 -0.04017 0.11711 -0.21065 56 57 58 59 60 V V V V V Eigenvalues -- 0.23202 0.23451 0.23703 0.23982 0.24053 1 1 C 1S 0.07688 0.28747 -0.10017 -0.01308 -0.13295 2 1PX 0.00917 0.17068 -0.02717 -0.15076 0.09847 3 1PY -0.07499 -0.20530 0.08262 0.13613 -0.01730 4 1PZ -0.03454 0.08178 0.02652 0.00672 -0.00282 5 2 C 1S -0.00574 0.26902 -0.06218 -0.10047 0.08180 6 1PX 0.01859 -0.05209 0.01962 0.07439 -0.02402 7 1PY 0.06885 -0.15316 0.01968 -0.09700 0.14257 8 1PZ -0.00446 0.00741 0.00671 0.05258 -0.03942 9 3 C 1S -0.00310 -0.22743 0.04493 -0.00028 0.06071 10 1PX 0.03712 -0.19648 0.03599 0.01487 0.00682 11 1PY 0.06193 -0.11517 0.02889 0.01757 -0.01586 12 1PZ -0.03773 0.01903 -0.01536 -0.02341 -0.00683 13 4 C 1S -0.06765 -0.26792 0.08158 0.08872 -0.00119 14 1PX 0.11234 0.25685 -0.07194 -0.05240 -0.04824 15 1PY 0.02286 -0.17448 0.05292 0.11253 0.02071 16 1PZ 0.04717 -0.04417 -0.00555 0.01020 -0.00100 17 5 H 1S -0.04985 -0.03355 0.05267 -0.10615 0.17199 18 6 H 1S -0.04793 -0.11100 0.03979 0.18434 -0.18431 19 7 C 1S -0.00740 -0.19100 0.05022 -0.05269 -0.07373 20 1PX 0.01966 0.00511 0.00916 -0.03334 -0.01150 21 1PY -0.04359 0.00362 0.00974 0.02221 -0.05856 22 1PZ -0.00944 0.05514 -0.01291 0.04500 -0.01603 23 8 H 1S -0.01280 0.16058 -0.04531 0.07509 0.04071 24 9 H 1S 0.03904 0.09811 -0.03510 -0.00187 0.09997 25 10 C 1S -0.00705 0.03202 -0.00180 -0.03457 0.15345 26 1PX -0.04945 -0.03606 -0.00122 0.02486 0.02536 27 1PY -0.02226 0.03827 -0.01545 -0.01599 -0.01286 28 1PZ 0.04923 -0.04307 0.01419 -0.09185 0.09305 29 11 H 1S 0.04356 0.00633 0.00201 -0.00385 -0.11891 30 12 H 1S -0.04418 -0.00564 -0.00631 0.10084 -0.16336 31 13 C 1S -0.10947 0.01628 -0.03659 -0.10278 -0.13892 32 1PX 0.01748 0.05571 -0.00674 -0.04176 -0.04054 33 1PY 0.10005 -0.06857 0.03228 0.03692 0.05879 34 1PZ -0.11833 0.03730 -0.02594 0.05822 -0.04285 35 14 H 1S 0.19727 -0.08276 0.05825 0.06630 0.15542 36 15 H 1S -0.01448 -0.00725 0.01091 0.12583 0.07651 37 16 C 1S 0.24326 0.05796 0.05474 0.01820 0.05198 38 1PX -0.07878 0.02730 -0.02266 -0.00139 0.01682 39 1PY -0.04879 0.08065 -0.02956 0.01893 -0.04207 40 1PZ 0.19505 -0.04984 0.06162 0.04342 0.08071 41 17 H 1S -0.07259 -0.01884 -0.01739 0.04464 -0.01684 42 18 H 1S -0.33522 0.01058 -0.09529 -0.06111 -0.10501 43 19 C 1S 0.37746 0.06206 0.09678 0.17446 0.04405 44 1PX 0.01586 -0.10195 -0.08172 -0.00131 -0.02683 45 1PY -0.13244 0.17735 -0.08304 -0.11327 -0.02458 46 1PZ -0.16065 -0.02552 -0.00955 -0.07926 -0.01308 47 20 H 1S -0.34904 -0.10071 -0.12387 -0.15909 -0.05418 48 21 H 1S -0.30654 0.12865 -0.08554 -0.17216 -0.02619 49 22 C 1S 0.06205 -0.15648 -0.48015 0.11643 -0.06728 50 1PX -0.12757 0.11000 0.29217 -0.01873 0.05694 51 1PY 0.02735 -0.01644 0.15923 0.00179 0.04799 52 1PZ 0.01497 0.10151 -0.02292 0.13123 0.04912 53 23 H 1S -0.00519 0.03267 0.40683 -0.12821 0.04088 54 24 H 1S -0.12253 0.21803 0.50134 -0.04747 0.08523 55 25 C 1S 0.13096 -0.08554 0.10581 -0.32428 -0.33543 56 1PX 0.18417 0.05887 -0.14977 -0.04140 -0.05038 57 1PY -0.02304 0.01386 -0.04139 0.12673 -0.03195 58 1PZ 0.11401 -0.12022 0.02572 -0.19374 -0.21263 59 26 H 1S -0.25952 0.07185 -0.00642 0.35303 0.35226 60 27 H 1S 0.00570 0.13729 -0.19043 0.22337 0.26813 61 28 C 1S 0.00292 -0.18227 -0.07629 -0.27738 0.34451 62 1PX -0.15188 -0.18224 0.07930 0.08551 0.00436 63 1PY 0.08306 0.01884 -0.09539 -0.23715 0.11609 64 1PZ -0.05639 0.02691 -0.01695 -0.01530 0.09064 65 29 H 1S -0.14403 -0.01118 0.15467 0.35060 -0.29051 66 30 H 1S 0.12058 0.23823 0.02735 0.17242 -0.29787 61 62 63 64 65 V V V V V Eigenvalues -- 0.24104 0.24167 0.24450 0.24584 0.25044 1 1 C 1S 0.08687 -0.02788 -0.00174 -0.05188 -0.35510 2 1PX -0.09104 0.03254 -0.09949 0.02789 0.32163 3 1PY 0.04330 -0.05094 0.07305 -0.00924 0.02925 4 1PZ -0.02733 -0.02329 -0.04699 0.02495 0.29842 5 2 C 1S 0.02793 -0.09664 0.07564 -0.14247 0.04086 6 1PX 0.02830 0.16115 0.03029 0.08399 0.04666 7 1PY 0.18044 -0.13120 0.32751 -0.21825 0.07022 8 1PZ -0.05438 0.06929 -0.09681 0.11671 -0.01333 9 3 C 1S 0.08840 0.02639 0.13086 -0.03845 0.11604 10 1PX 0.07087 -0.06120 0.14707 -0.04392 -0.08324 11 1PY 0.03424 0.02818 0.03833 0.02000 -0.01596 12 1PZ 0.02603 -0.00465 0.01314 -0.04317 -0.02877 13 4 C 1S 0.03504 -0.05738 0.08716 -0.01670 -0.01825 14 1PX -0.01321 -0.01256 -0.03080 -0.01342 -0.20225 15 1PY -0.02561 0.02158 0.04969 0.03289 0.03827 16 1PZ -0.00431 -0.00651 0.01975 0.00223 -0.07416 17 5 H 1S -0.15124 0.04126 -0.09674 0.07263 0.60689 18 6 H 1S -0.16963 0.24152 -0.31679 0.31907 -0.07903 19 7 C 1S -0.23306 -0.28833 -0.27530 -0.09581 -0.06938 20 1PX -0.10220 -0.10437 -0.08336 -0.06120 0.01447 21 1PY -0.09995 -0.04451 -0.23117 0.04204 -0.03691 22 1PZ 0.00341 0.13824 0.06612 -0.09884 0.02675 23 8 H 1S 0.19144 0.30811 0.24828 0.03090 0.05020 24 9 H 1S 0.23102 0.15631 0.30332 0.07722 0.05134 25 10 C 1S 0.33616 -0.11100 -0.15800 0.36924 -0.02983 26 1PX 0.11212 0.04484 -0.03088 0.07703 -0.01891 27 1PY -0.00107 0.00544 0.09468 0.10315 0.00030 28 1PZ 0.11881 -0.23517 -0.02839 0.19903 -0.01667 29 11 H 1S -0.30555 0.02128 0.12308 -0.27201 0.02994 30 12 H 1S -0.28434 0.25122 0.09790 -0.36923 0.02316 31 13 C 1S -0.27076 -0.13259 0.34235 0.25348 -0.02214 32 1PX -0.12863 -0.08904 0.09925 0.03980 0.00272 33 1PY 0.07684 0.02353 -0.08118 -0.18314 0.02017 34 1PZ 0.03825 0.19598 -0.07094 -0.13652 0.00010 35 14 H 1S 0.22895 0.01393 -0.24484 -0.19461 0.02234 36 15 H 1S 0.24906 0.25101 -0.31486 -0.29209 0.01325 37 16 C 1S -0.03052 -0.19203 -0.08566 -0.10369 -0.01618 38 1PX 0.05721 0.09408 -0.06221 -0.03588 0.03193 39 1PY -0.05616 0.10716 -0.03337 0.14928 -0.02078 40 1PZ -0.04244 -0.11840 0.04871 0.03346 0.01745 41 17 H 1S -0.04134 0.17614 0.05557 0.18120 0.01206 42 18 H 1S 0.06976 0.23859 -0.00008 0.05131 0.00343 43 19 C 1S -0.11275 0.13818 0.05044 0.11054 -0.04534 44 1PX 0.00008 0.04784 0.00137 0.02927 0.02864 45 1PY 0.03370 -0.08107 -0.06695 -0.06767 -0.03523 46 1PZ 0.03323 -0.01278 -0.02028 -0.02222 0.02986 47 20 H 1S 0.09544 -0.07633 -0.04374 -0.07037 0.04646 48 21 H 1S 0.09350 -0.18158 -0.07967 -0.14217 -0.00711 49 22 C 1S 0.03014 -0.06144 -0.00495 -0.00015 0.05633 50 1PX -0.00573 -0.01755 0.00576 -0.02111 -0.03956 51 1PY -0.03012 0.04091 0.01638 0.01954 0.00784 52 1PZ -0.03071 -0.03393 0.00765 0.00655 -0.00850 53 23 H 1S -0.02394 0.08376 0.01082 0.01364 -0.01995 54 24 H 1S -0.02699 0.01493 0.00980 -0.01339 -0.07180 55 25 C 1S 0.13778 0.08257 -0.02103 -0.00220 0.01564 56 1PX -0.00607 0.03356 -0.01872 0.02001 0.06545 57 1PY 0.01777 -0.05742 0.01089 -0.00090 0.02834 58 1PZ 0.08224 0.06146 -0.00817 0.00788 0.02854 59 26 H 1S -0.12459 -0.11990 0.02962 -0.01650 -0.06019 60 27 H 1S -0.12720 -0.04031 0.00013 0.01157 0.01692 61 28 C 1S -0.16311 0.18367 -0.02040 0.01038 -0.18370 62 1PX 0.03566 -0.00767 0.05296 -0.01825 -0.17713 63 1PY -0.07160 0.11334 -0.04116 0.00530 -0.07710 64 1PZ -0.02447 0.01997 0.00326 -0.01516 -0.13652 65 29 H 1S 0.16923 -0.17983 0.06633 -0.02072 0.04354 66 30 H 1S 0.11404 -0.14976 -0.01100 0.00637 0.29847 66 V Eigenvalues -- 0.25265 1 1 C 1S 0.05541 2 1PX 0.06802 3 1PY -0.04509 4 1PZ 0.00678 5 2 C 1S -0.29554 6 1PX 0.25421 7 1PY -0.02404 8 1PZ 0.07921 9 3 C 1S 0.12129 10 1PX 0.00891 11 1PY 0.31967 12 1PZ -0.09233 13 4 C 1S -0.06067 14 1PX -0.04426 15 1PY -0.15382 16 1PZ -0.01833 17 5 H 1S 0.00641 18 6 H 1S 0.31795 19 7 C 1S -0.17211 20 1PX -0.06896 21 1PY -0.06111 22 1PZ 0.02411 23 8 H 1S 0.13975 24 9 H 1S 0.13001 25 10 C 1S -0.03505 26 1PX -0.02387 27 1PY 0.05763 28 1PZ -0.04090 29 11 H 1S 0.03639 30 12 H 1S 0.04133 31 13 C 1S 0.03006 32 1PX 0.09844 33 1PY -0.00479 34 1PZ 0.01325 35 14 H 1S -0.04144 36 15 H 1S -0.03188 37 16 C 1S 0.36796 38 1PX -0.13859 39 1PY -0.12029 40 1PZ 0.01309 41 17 H 1S -0.33353 42 18 H 1S -0.26652 43 19 C 1S -0.19995 44 1PX -0.04339 45 1PY 0.08539 46 1PZ 0.04199 47 20 H 1S 0.12379 48 21 H 1S 0.22208 49 22 C 1S 0.00232 50 1PX 0.03253 51 1PY -0.02130 52 1PZ -0.01873 53 23 H 1S -0.01235 54 24 H 1S 0.01282 55 25 C 1S -0.02235 56 1PX -0.02298 57 1PY -0.00553 58 1PZ -0.02448 59 26 H 1S 0.04670 60 27 H 1S 0.00963 61 28 C 1S 0.02274 62 1PX -0.01361 63 1PY 0.02160 64 1PZ 0.02535 65 29 H 1S -0.03260 66 30 H 1S -0.02416 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX -0.01509 1.05360 3 1PY 0.06111 0.03776 1.05371 4 1PZ -0.05666 0.04771 -0.00593 0.98549 5 2 C 1S -0.01308 -0.01970 -0.01161 0.01132 1.11410 6 1PX 0.00402 -0.02673 -0.05443 0.02318 -0.01632 7 1PY 0.00528 0.05881 0.08018 -0.04548 0.05706 8 1PZ 0.00916 0.12380 0.19653 -0.10275 -0.02301 9 3 C 1S -0.01142 -0.03210 -0.00145 0.00173 0.32822 10 1PX 0.01183 0.02798 -0.01025 -0.00072 0.28489 11 1PY -0.00205 0.00894 -0.00404 0.00536 0.41112 12 1PZ 0.01118 0.02358 -0.00327 -0.00750 -0.04404 13 4 C 1S 0.31010 0.36128 -0.34034 -0.07340 -0.02061 14 1PX -0.24342 -0.00860 0.48276 -0.06536 -0.01907 15 1PY 0.42483 0.47492 -0.25950 -0.11590 -0.00168 16 1PZ -0.06608 -0.43397 -0.53554 0.46192 -0.00193 17 5 H 1S 0.57035 -0.62457 0.07011 -0.49625 0.00261 18 6 H 1S 0.00828 0.01844 0.01272 -0.00486 0.56756 19 7 C 1S 0.00248 0.00327 0.00303 -0.00233 0.23336 20 1PX -0.00404 -0.00100 0.00243 0.00060 -0.47354 21 1PY -0.00190 -0.00848 -0.01059 0.00578 -0.04956 22 1PZ -0.00226 -0.01297 -0.01897 0.01048 -0.11136 23 8 H 1S 0.00108 0.01869 0.03036 -0.01566 -0.00025 24 9 H 1S -0.00224 -0.01773 -0.02533 0.01394 -0.00561 25 10 C 1S -0.00147 -0.00428 -0.00323 0.00245 0.00068 26 1PX 0.00099 0.00247 0.00152 -0.00134 0.00986 27 1PY 0.00081 -0.00087 -0.00494 0.00152 0.00156 28 1PZ 0.00120 0.00373 0.00341 -0.00220 -0.00421 29 11 H 1S 0.00046 0.00081 0.00097 -0.00076 0.03628 30 12 H 1S 0.00010 0.00151 0.00234 -0.00124 -0.00131 31 13 C 1S -0.00302 -0.00644 -0.00074 0.00224 -0.02165 32 1PX 0.00610 0.01225 0.00021 -0.00426 0.00986 33 1PY -0.00159 -0.00338 -0.00242 0.00253 -0.01553 34 1PZ 0.00071 -0.00040 -0.00239 0.00059 -0.00465 35 14 H 1S 0.00445 0.00651 -0.00183 -0.00227 0.00897 36 15 H 1S -0.00041 0.00071 0.00255 -0.00121 0.00063 37 16 C 1S 0.02049 0.03399 -0.00351 -0.01259 -0.00403 38 1PX -0.01347 -0.02002 0.00029 0.01102 -0.00094 39 1PY 0.03218 0.05400 0.00009 -0.02382 -0.01359 40 1PZ -0.01826 -0.02071 0.01326 0.00338 0.00262 41 17 H 1S 0.00418 0.00283 -0.00697 0.00074 0.02910 42 18 H 1S -0.00125 0.00126 0.00473 -0.00181 0.01445 43 19 C 1S -0.01411 -0.00694 -0.00309 0.01608 0.02070 44 1PX -0.00292 -0.00621 0.01317 0.00693 0.02518 45 1PY -0.01732 -0.05670 -0.03419 0.03073 0.03013 46 1PZ 0.01785 0.02800 0.03182 -0.02282 0.00146 47 20 H 1S -0.01374 -0.04435 -0.04995 0.03190 -0.00564 48 21 H 1S 0.04257 0.04018 -0.02085 -0.02216 0.00454 49 22 C 1S -0.01790 0.02870 0.03471 -0.03513 -0.00161 50 1PX 0.00086 0.04210 0.06528 -0.04674 -0.00196 51 1PY -0.01222 -0.00800 -0.02366 -0.01713 -0.00032 52 1PZ -0.01425 -0.04157 -0.07133 0.01786 0.00249 53 23 H 1S 0.00701 -0.01771 -0.02038 0.01185 0.00268 54 24 H 1S 0.00109 -0.01185 -0.01584 0.01077 0.00101 55 25 C 1S -0.00007 0.00773 0.01345 0.00416 -0.00218 56 1PX -0.00293 -0.00150 -0.00900 0.00067 0.00038 57 1PY -0.00248 -0.01272 -0.01072 0.00140 0.00053 58 1PZ 0.00127 0.01968 0.03485 -0.01889 0.00269 59 26 H 1S 0.01470 0.00521 0.02229 0.00806 0.00133 60 27 H 1S 0.02712 0.01025 0.02338 0.02539 -0.00025 61 28 C 1S 0.23348 -0.01973 0.18718 0.37657 -0.00472 62 1PX 0.10509 0.11627 0.12028 0.09940 -0.00516 63 1PY -0.10708 0.04737 0.04887 -0.17431 -0.00299 64 1PZ -0.47748 -0.00311 -0.40112 -0.55269 -0.00255 65 29 H 1S -0.00856 -0.01761 -0.02168 0.00897 0.00033 66 30 H 1S 0.00692 0.01082 0.01338 -0.01903 0.00397 6 7 8 9 10 6 1PX 0.98702 7 1PY -0.02931 1.04004 8 1PZ -0.00389 -0.02129 1.04469 9 3 C 1S -0.26947 -0.43314 0.05448 1.09154 10 1PX -0.03302 -0.40223 -0.13741 -0.00531 0.95176 11 1PY -0.39106 -0.29870 0.28784 -0.01356 0.00307 12 1PZ -0.16082 0.28533 0.78830 0.00606 -0.02117 13 4 C 1S 0.01552 0.00460 0.00077 0.28883 -0.46253 14 1PX 0.00599 0.01042 -0.00376 0.43961 -0.54884 15 1PY -0.01219 -0.01510 -0.02253 -0.01518 0.01813 16 1PZ 0.00667 0.02956 0.00314 0.18005 -0.31462 17 5 H 1S -0.00250 0.00223 -0.00099 0.04726 -0.06703 18 6 H 1S -0.30749 0.66622 -0.31749 -0.01331 -0.02156 19 7 C 1S 0.41513 0.00074 0.12260 -0.00379 -0.00561 20 1PX -0.64969 -0.03219 -0.22289 0.01617 0.00356 21 1PY -0.07254 0.09091 0.00237 0.00984 0.00160 22 1PZ -0.19208 0.01093 0.09264 0.00350 0.02059 23 8 H 1S 0.01097 -0.01099 -0.03688 0.01661 -0.01602 24 9 H 1S -0.00935 0.01483 0.02576 0.03094 0.03926 25 10 C 1S -0.00399 0.00772 -0.00125 -0.02233 -0.01108 26 1PX 0.01733 0.00764 -0.00314 0.01202 0.00499 27 1PY -0.01164 0.00981 -0.01377 0.00012 0.00299 28 1PZ 0.00984 -0.00610 -0.00479 0.01608 0.00828 29 11 H 1S 0.05208 0.00268 0.02178 0.00762 0.00564 30 12 H 1S -0.00034 -0.00434 -0.00793 0.00088 -0.00037 31 13 C 1S -0.01298 0.01641 0.00747 -0.00421 -0.00023 32 1PX -0.00905 -0.02336 -0.02205 0.00936 -0.00040 33 1PY -0.01806 -0.00158 -0.00650 -0.00822 0.01156 34 1PZ -0.00832 0.00213 -0.00322 0.00973 0.00074 35 14 H 1S 0.00596 -0.00375 -0.00314 0.03896 0.02150 36 15 H 1S 0.00232 -0.00618 -0.00786 -0.00244 -0.00199 37 16 C 1S 0.00133 0.01444 -0.00899 0.23885 0.16387 38 1PX 0.00211 -0.01270 0.01662 -0.16856 -0.00501 39 1PY 0.02344 0.02291 -0.02584 0.41637 0.24513 40 1PZ 0.01351 -0.03306 -0.05212 -0.20318 -0.13182 41 17 H 1S -0.04251 -0.01047 0.07090 -0.00125 -0.00260 42 18 H 1S 0.01697 -0.04699 -0.09062 0.00090 -0.01219 43 19 C 1S -0.02433 -0.00816 0.02917 -0.01443 0.01817 44 1PX -0.02737 -0.00684 0.04496 -0.02883 0.03447 45 1PY -0.04025 -0.00477 0.06195 -0.01098 0.02686 46 1PZ 0.00671 -0.00987 -0.02253 -0.00603 0.00654 47 20 H 1S 0.00182 0.00971 0.00506 0.03562 -0.05217 48 21 H 1S 0.00038 -0.01081 -0.01235 -0.01559 0.01923 49 22 C 1S -0.00170 0.00171 0.00736 0.00372 -0.00173 50 1PX 0.00159 -0.00273 -0.00409 0.00649 -0.00517 51 1PY -0.00063 0.00008 0.00054 -0.00012 0.00100 52 1PZ -0.00255 0.00218 0.00474 -0.00854 0.00680 53 23 H 1S -0.00363 0.00069 0.00642 -0.00136 0.00154 54 24 H 1S -0.00215 0.00186 0.00643 -0.00006 -0.00130 55 25 C 1S -0.00366 0.00885 0.01737 -0.00169 0.00082 56 1PX -0.00265 0.00380 0.00956 -0.00262 0.00109 57 1PY -0.01185 0.01597 0.03887 -0.00243 0.00350 58 1PZ 0.00618 -0.01425 -0.02747 -0.00358 0.00517 59 26 H 1S 0.00129 -0.00410 -0.00697 0.00051 -0.00102 60 27 H 1S 0.00214 -0.00359 -0.00707 0.00283 -0.00365 61 28 C 1S 0.00544 -0.00966 -0.00920 -0.00843 0.01410 62 1PX 0.00723 -0.01420 -0.01984 -0.00514 0.00663 63 1PY 0.00422 -0.00384 -0.00833 -0.00193 -0.00091 64 1PZ -0.00145 0.01035 0.01250 0.00692 -0.01867 65 29 H 1S -0.00118 0.00340 0.00390 0.00344 -0.00657 66 30 H 1S -0.00186 -0.00637 -0.01353 0.00540 -0.00624 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00924 0.98251 13 4 C 1S -0.01090 -0.16408 1.10250 14 1PX -0.01827 -0.24201 0.02665 0.95193 15 1PY 0.10152 0.00804 -0.00827 -0.02423 0.95320 16 1PZ 0.03826 0.21505 -0.03811 -0.01116 0.04139 17 5 H 1S 0.00134 -0.00653 -0.01742 -0.00244 -0.02057 18 6 H 1S -0.00745 -0.00214 -0.01516 -0.01779 0.00518 19 7 C 1S -0.00260 0.00189 0.02754 0.03461 0.00125 20 1PX 0.02976 0.01571 -0.05076 -0.06294 0.00075 21 1PY 0.00171 -0.02948 -0.00676 -0.00588 0.00226 22 1PZ -0.01251 -0.05409 -0.00959 -0.01137 0.00082 23 8 H 1S 0.04918 0.09326 -0.00391 -0.00446 -0.00199 24 9 H 1S 0.00941 -0.07600 -0.00457 -0.00498 0.00367 25 10 C 1S -0.00333 -0.01709 0.00400 0.00632 -0.00004 26 1PX -0.00089 0.00643 -0.00045 -0.00117 -0.00029 27 1PY -0.03200 -0.00880 -0.00068 -0.00142 -0.00043 28 1PZ 0.00658 0.01388 -0.00244 -0.00404 0.00006 29 11 H 1S -0.00085 0.00614 0.00593 0.00704 -0.00042 30 12 H 1S 0.00432 0.00864 -0.00066 -0.00075 -0.00004 31 13 C 1S -0.00066 -0.00210 0.01964 0.02317 -0.00246 32 1PX -0.01269 0.00667 -0.03852 -0.04622 0.00323 33 1PY 0.00887 -0.01101 0.00313 0.00262 0.00177 34 1PZ -0.01143 -0.00124 -0.00216 -0.00190 -0.00104 35 14 H 1S -0.04935 0.01543 -0.00754 -0.00985 -0.00048 36 15 H 1S 0.00685 0.00505 0.00120 0.00160 -0.00011 37 16 C 1S -0.35468 0.15935 -0.01880 -0.01989 0.00490 38 1PX 0.22297 -0.11259 0.01656 0.01603 0.01019 39 1PY -0.47401 0.27088 -0.01333 -0.02895 -0.00256 40 1PZ 0.28922 0.01070 0.01567 0.01964 0.00196 41 17 H 1S -0.00851 -0.02872 -0.01291 -0.01551 0.00007 42 18 H 1S 0.01074 0.03663 0.00656 0.00999 -0.00036 43 19 C 1S 0.00721 0.00886 0.23591 -0.19437 -0.35570 44 1PX -0.00294 0.01368 0.29836 -0.11836 -0.39706 45 1PY 0.00165 0.00993 0.39776 -0.28003 -0.45408 46 1PZ -0.00349 -0.00525 -0.01519 -0.01316 0.00582 47 20 H 1S 0.00130 0.00415 -0.00184 0.00315 0.01215 48 21 H 1S 0.00086 0.00420 -0.00101 -0.00355 -0.00132 49 22 C 1S -0.00227 -0.01493 -0.00150 0.00294 -0.00658 50 1PX -0.00199 -0.01747 -0.00465 -0.00737 -0.00137 51 1PY 0.00139 0.00059 -0.00244 -0.00865 0.00386 52 1PZ 0.00293 0.01995 0.00653 0.00103 -0.00202 53 23 H 1S 0.00036 0.00387 0.02631 -0.01578 -0.02455 54 24 H 1S 0.00008 0.00274 0.01639 -0.00286 -0.01827 55 25 C 1S -0.00133 -0.00488 -0.01703 0.03122 0.01707 56 1PX -0.00016 0.00212 0.00666 0.00643 -0.00274 57 1PY -0.00074 0.00247 0.01438 0.02801 -0.01295 58 1PZ 0.00139 0.00306 0.01081 -0.03627 -0.02453 59 26 H 1S 0.00045 0.00416 0.00334 -0.00723 -0.00371 60 27 H 1S -0.00026 -0.00004 0.00642 -0.01241 -0.00358 61 28 C 1S -0.00653 -0.02009 -0.00523 -0.00348 -0.00979 62 1PX -0.00240 -0.00482 -0.01517 -0.00789 -0.01671 63 1PY 0.00132 0.00858 0.00011 -0.00572 0.00390 64 1PZ 0.00540 0.02124 0.00815 0.00554 0.02659 65 29 H 1S 0.00331 0.00781 0.04084 -0.02172 0.04737 66 30 H 1S 0.00635 0.00707 -0.01110 -0.01349 -0.01419 16 17 18 19 20 16 1PZ 1.00510 17 5 H 1S 0.01075 0.86143 18 6 H 1S -0.00587 0.00101 0.85454 19 7 C 1S 0.01066 0.00300 -0.01980 1.08082 20 1PX -0.01979 -0.00615 0.02626 0.03422 1.01837 21 1PY -0.00800 -0.00080 0.00538 0.03157 0.00763 22 1PZ -0.01688 -0.00187 0.00161 -0.00836 -0.04515 23 8 H 1S 0.00326 -0.00016 0.00792 0.50168 0.45828 24 9 H 1S -0.00861 -0.00074 -0.00844 0.50751 0.12897 25 10 C 1S 0.00423 0.00124 0.03351 0.20017 0.11332 26 1PX -0.00073 -0.00034 -0.02084 -0.14295 0.01298 27 1PY 0.00102 -0.00009 0.04679 0.32251 0.17361 28 1PZ -0.00305 -0.00101 -0.03592 -0.26547 -0.13536 29 11 H 1S 0.00337 0.00098 -0.01062 -0.00991 0.00332 30 12 H 1S 0.00034 -0.00011 0.00217 0.00036 -0.00180 31 13 C 1S 0.01465 0.00421 0.00967 -0.00460 -0.00074 32 1PX -0.02692 -0.00859 -0.00444 -0.00013 0.00002 33 1PY -0.00182 0.00035 0.00465 -0.00471 -0.00976 34 1PZ -0.00334 -0.00058 0.00302 0.01382 0.01112 35 14 H 1S -0.00447 -0.00241 0.00860 0.03585 0.01798 36 15 H 1S 0.00082 0.00032 -0.00049 -0.00915 -0.00626 37 16 C 1S -0.01308 -0.00836 0.04438 -0.01793 0.01472 38 1PX 0.00145 0.00487 -0.02538 -0.00648 -0.00771 39 1PY -0.01199 -0.01011 0.07076 -0.01844 0.02309 40 1PZ -0.00395 0.00605 -0.03339 0.00712 -0.01165 41 17 H 1S 0.00624 -0.00165 -0.00791 0.00687 -0.00173 42 18 H 1S -0.01973 -0.00074 -0.00318 0.00069 -0.00545 43 19 C 1S -0.08343 -0.01059 0.00491 -0.00428 0.00944 44 1PX -0.12723 -0.01322 0.00577 -0.00628 0.01330 45 1PY -0.17039 -0.00935 0.00697 -0.00521 0.01382 46 1PZ 0.17578 0.00480 0.00021 -0.00073 0.00032 47 20 H 1S -0.03424 0.01094 -0.00141 0.00379 -0.00699 48 21 H 1S 0.04118 0.01093 0.00008 -0.00161 0.00297 49 22 C 1S -0.01926 -0.00075 -0.00029 0.00083 -0.00118 50 1PX 0.02736 0.00094 -0.00098 0.00128 -0.00240 51 1PY 0.00949 0.00878 0.00029 -0.00001 0.00020 52 1PZ -0.01629 0.00154 0.00110 -0.00145 0.00282 53 23 H 1S -0.01927 0.00567 0.00050 -0.00055 0.00139 54 24 H 1S -0.01609 0.00585 0.00047 -0.00024 0.00065 55 25 C 1S -0.05501 0.00211 0.00067 0.00046 -0.00027 56 1PX -0.02342 0.00314 0.00035 -0.00022 0.00078 57 1PY -0.11122 0.00732 0.00159 -0.00017 0.00195 58 1PZ 0.06584 -0.00256 -0.00054 -0.00087 0.00071 59 26 H 1S 0.02380 0.00461 0.00020 -0.00021 0.00014 60 27 H 1S 0.03014 -0.00063 -0.00023 0.00031 -0.00085 61 28 C 1S 0.01225 -0.01142 -0.00117 0.00041 -0.00121 62 1PX 0.06428 0.00271 0.00104 0.00068 -0.00220 63 1PY -0.00359 0.00247 0.00031 0.00023 -0.00084 64 1PZ -0.05800 0.02990 -0.00267 0.00027 -0.00034 65 29 H 1S -0.00972 -0.01658 0.00100 0.00009 -0.00007 66 30 H 1S 0.05777 0.06330 0.00828 0.00047 -0.00154 21 22 23 24 25 21 1PY 1.05956 22 1PZ 0.04992 1.09317 23 8 H 1S -0.01181 -0.70600 0.86070 24 9 H 1S 0.72429 0.40838 0.02239 0.86750 25 10 C 1S -0.34321 0.25013 0.00175 -0.00941 1.08552 26 1PX 0.19498 -0.13804 -0.00521 0.00699 0.02784 27 1PY -0.38835 0.36169 -0.00581 -0.00074 0.00328 28 1PZ 0.37499 -0.21093 0.00882 0.00731 0.03754 29 11 H 1S 0.00964 -0.00277 -0.01475 0.00545 0.51226 30 12 H 1S 0.00182 -0.00997 0.06108 -0.01310 0.50657 31 13 C 1S 0.00840 0.00779 -0.00135 0.03382 0.20049 32 1PX 0.01261 0.00942 -0.00711 0.02633 0.14546 33 1PY 0.01846 -0.00941 -0.00041 0.05236 0.38942 34 1PZ 0.00406 0.00790 -0.00011 0.01385 0.14632 35 14 H 1S -0.04922 0.03323 0.00207 -0.01162 -0.00928 36 15 H 1S 0.00790 -0.01183 0.01047 0.00607 0.00266 37 16 C 1S 0.01219 -0.00185 0.00010 0.00586 -0.00351 38 1PX 0.01186 -0.01027 0.00045 0.00284 -0.00296 39 1PY 0.00691 0.00445 -0.00108 0.00401 -0.00570 40 1PZ -0.00138 0.00073 -0.00827 0.00316 -0.01077 41 17 H 1S -0.00553 -0.00208 0.01036 -0.00033 0.03413 42 18 H 1S 0.00305 0.00625 -0.01172 0.01061 -0.00275 43 19 C 1S 0.00034 -0.00128 0.00591 -0.00118 -0.00284 44 1PX -0.00012 -0.00155 0.00824 -0.00232 -0.00358 45 1PY -0.00112 -0.00275 0.01164 -0.00343 0.00011 46 1PZ 0.00111 0.00250 -0.00346 0.00279 -0.00011 47 20 H 1S -0.00172 -0.00312 0.00067 -0.00234 0.00115 48 21 H 1S 0.00130 0.00199 -0.00176 0.00257 0.00020 49 22 C 1S -0.00021 -0.00036 0.00088 -0.00072 -0.00005 50 1PX 0.00035 0.00062 -0.00101 0.00070 0.00036 51 1PY -0.00005 -0.00022 0.00025 -0.00012 -0.00005 52 1PZ -0.00039 -0.00083 0.00132 -0.00079 -0.00037 53 23 H 1S -0.00018 -0.00043 0.00124 -0.00054 -0.00003 54 24 H 1S -0.00034 -0.00065 0.00110 -0.00079 -0.00035 55 25 C 1S -0.00093 -0.00160 0.00260 -0.00254 -0.00042 56 1PX -0.00046 -0.00087 0.00163 -0.00133 -0.00027 57 1PY -0.00188 -0.00349 0.00635 -0.00509 -0.00072 58 1PZ 0.00153 0.00265 -0.00413 0.00403 0.00053 59 26 H 1S 0.00044 0.00081 -0.00111 0.00110 0.00001 60 27 H 1S 0.00024 0.00048 -0.00120 0.00099 0.00019 61 28 C 1S 0.00032 0.00095 -0.00168 0.00164 -0.00048 62 1PX 0.00012 0.00077 -0.00317 0.00303 -0.00021 63 1PY -0.00025 -0.00041 -0.00107 0.00075 0.00004 64 1PZ -0.00173 -0.00338 0.00280 -0.00304 0.00007 65 29 H 1S -0.00031 -0.00057 0.00062 -0.00084 -0.00004 66 30 H 1S 0.00099 0.00203 -0.00295 0.00359 0.00048 26 27 28 29 30 26 1PX 1.09684 27 1PY -0.01064 0.98681 28 1PZ -0.04902 0.01821 1.07935 29 11 H 1S 0.84293 -0.03134 0.00145 0.87768 30 12 H 1S -0.29631 0.13080 0.78222 0.01563 0.86809 31 13 C 1S -0.17057 -0.37502 -0.15737 -0.00977 0.00272 32 1PX -0.01869 -0.25077 -0.10043 0.00455 -0.00567 33 1PY -0.26293 -0.53975 -0.25652 -0.00896 -0.00413 34 1PZ -0.10111 -0.25142 -0.02230 -0.00320 -0.00975 35 14 H 1S 0.00586 0.00341 0.00763 -0.00393 -0.00625 36 15 H 1S -0.00410 0.00950 0.00484 -0.00626 0.06401 37 16 C 1S 0.01144 -0.00069 -0.00977 0.03585 -0.00940 38 1PX 0.01973 0.01312 0.00331 0.06204 -0.01462 39 1PY -0.01145 0.01549 0.00178 0.00160 0.00423 40 1PZ 0.00188 0.01064 -0.00327 0.00429 0.00186 41 17 H 1S -0.02462 -0.05397 -0.01355 -0.01139 0.00581 42 18 H 1S -0.00097 0.00689 -0.00253 0.00273 0.01103 43 19 C 1S 0.00189 0.00124 0.00187 0.00095 0.00003 44 1PX 0.00210 0.00067 0.00256 0.00071 0.00021 45 1PY -0.00114 -0.00610 0.00086 -0.00198 0.00142 46 1PZ 0.00016 0.00110 -0.00008 0.00014 -0.00042 47 20 H 1S -0.00047 -0.00052 -0.00078 0.00041 0.00022 48 21 H 1S -0.00095 -0.00051 -0.00009 -0.00061 -0.00016 49 22 C 1S 0.00005 -0.00053 0.00018 0.00012 0.00002 50 1PX -0.00017 -0.00053 -0.00016 0.00008 -0.00011 51 1PY -0.00004 -0.00001 0.00003 -0.00005 0.00004 52 1PZ 0.00018 0.00043 0.00020 -0.00007 0.00009 53 23 H 1S -0.00008 -0.00043 0.00009 -0.00016 0.00013 54 24 H 1S 0.00022 0.00012 0.00020 0.00010 0.00008 55 25 C 1S 0.00034 -0.00023 0.00027 0.00025 0.00006 56 1PX 0.00022 -0.00030 0.00005 0.00012 0.00005 57 1PY 0.00025 -0.00083 0.00081 -0.00008 0.00058 58 1PZ -0.00027 0.00008 -0.00061 -0.00018 -0.00037 59 26 H 1S -0.00013 0.00019 -0.00007 -0.00010 0.00028 60 27 H 1S -0.00010 0.00001 -0.00014 -0.00001 -0.00007 61 28 C 1S 0.00036 -0.00022 0.00018 0.00006 -0.00018 62 1PX 0.00025 -0.00016 -0.00018 0.00017 -0.00017 63 1PY 0.00004 0.00005 -0.00013 0.00011 -0.00005 64 1PZ 0.00009 0.00003 -0.00024 0.00030 0.00028 65 29 H 1S 0.00007 0.00023 0.00004 0.00009 0.00001 66 30 H 1S -0.00049 0.00037 -0.00047 -0.00004 0.00026 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.02903 0.99538 33 1PY -0.03572 -0.02128 1.03400 34 1PZ -0.01243 -0.01785 -0.03178 1.13084 35 14 H 1S 0.51221 0.25666 -0.62476 0.50527 0.87819 36 15 H 1S 0.50627 0.27973 -0.11983 -0.78992 0.01570 37 16 C 1S 0.20180 -0.44384 0.02505 -0.00452 -0.01049 38 1PX 0.43837 -0.74511 0.02275 -0.00257 -0.00770 39 1PY 0.01853 -0.00873 0.08832 -0.00330 -0.00729 40 1PZ 0.00420 -0.00246 0.00269 0.07502 0.00155 41 17 H 1S -0.00892 0.00509 -0.00770 -0.00131 0.00348 42 18 H 1S 0.00214 0.00803 0.00418 -0.00778 -0.01363 43 19 C 1S 0.00443 -0.00793 0.00047 -0.00045 -0.00102 44 1PX 0.00370 -0.00606 0.00110 -0.00026 -0.00101 45 1PY -0.00527 0.00903 -0.00046 -0.00064 -0.00108 46 1PZ 0.00164 -0.00248 0.00071 0.00016 -0.00003 47 20 H 1S 0.00011 -0.00083 -0.00057 -0.00058 -0.00055 48 21 H 1S 0.00016 0.00136 0.00225 0.00152 0.00051 49 22 C 1S 0.00005 -0.00036 0.00001 0.00004 0.00006 50 1PX 0.00012 -0.00048 0.00016 -0.00004 -0.00011 51 1PY -0.00022 0.00050 0.00006 0.00006 0.00004 52 1PZ 0.00018 -0.00001 -0.00022 -0.00007 0.00015 53 23 H 1S -0.00030 0.00065 -0.00005 -0.00014 -0.00005 54 24 H 1S 0.00013 -0.00016 0.00002 -0.00011 -0.00010 55 25 C 1S 0.00032 -0.00082 -0.00034 0.00010 0.00046 56 1PX 0.00051 -0.00109 -0.00016 0.00007 0.00040 57 1PY -0.00123 0.00237 -0.00066 -0.00036 0.00025 58 1PZ 0.00059 -0.00128 0.00045 0.00043 -0.00011 59 26 H 1S -0.00001 0.00034 0.00018 -0.00050 -0.00009 60 27 H 1S -0.00010 0.00021 0.00008 0.00000 -0.00016 61 28 C 1S -0.00082 0.00135 0.00014 0.00036 0.00035 62 1PX -0.00025 0.00025 0.00013 0.00025 0.00006 63 1PY 0.00007 -0.00019 -0.00010 -0.00002 0.00015 64 1PZ 0.00081 -0.00173 -0.00042 -0.00043 -0.00012 65 29 H 1S 0.00006 0.00002 -0.00021 -0.00003 0.00048 66 30 H 1S 0.00059 -0.00107 0.00041 0.00000 -0.00038 36 37 38 39 40 36 15 H 1S 0.86636 37 16 C 1S 0.00062 1.08479 38 1PX -0.00782 -0.01919 1.00686 39 1PY 0.00431 -0.03812 0.02666 1.05148 40 1PZ 0.00537 0.01586 -0.01668 0.04037 1.12657 41 17 H 1S -0.01207 0.50539 -0.26853 -0.65902 -0.44718 42 18 H 1S 0.06169 0.50276 -0.28204 -0.05891 0.79084 43 19 C 1S 0.00093 -0.02434 0.01265 0.01594 0.01774 44 1PX 0.00127 -0.02241 0.00660 0.01497 0.01807 45 1PY -0.00011 0.01803 -0.00992 -0.03480 -0.01074 46 1PZ -0.00014 -0.00600 0.00005 0.00217 0.00253 47 20 H 1S 0.00033 0.00610 -0.00311 -0.00344 -0.00206 48 21 H 1S -0.00040 0.00029 -0.01722 -0.00496 -0.00778 49 22 C 1S -0.00027 0.00075 -0.00021 -0.00062 -0.00290 50 1PX -0.00030 0.00206 -0.00184 -0.00343 -0.00259 51 1PY 0.00016 0.00072 -0.00086 0.00021 0.00087 52 1PZ 0.00017 -0.00314 0.00111 0.00342 0.00131 53 23 H 1S 0.00005 0.00090 -0.00156 -0.00172 -0.00064 54 24 H 1S 0.00031 -0.00138 0.00044 0.00212 0.00270 55 25 C 1S -0.00050 -0.00273 0.00186 0.00404 -0.00590 56 1PX -0.00083 -0.00463 0.00208 0.00178 -0.00830 57 1PY 0.00079 0.00536 -0.00359 0.00333 0.00266 58 1PZ -0.00111 -0.00495 0.00383 -0.00592 -0.00664 59 26 H 1S 0.00029 -0.00079 -0.00255 0.00076 0.00187 60 27 H 1S 0.00014 0.00133 -0.00076 -0.00156 0.00159 61 28 C 1S -0.00018 0.00031 0.00027 0.00068 -0.00018 62 1PX -0.00033 -0.00148 0.00112 -0.00239 -0.00104 63 1PY -0.00016 0.00016 -0.00032 -0.00004 -0.00173 64 1PZ 0.00013 0.00017 -0.00030 0.00167 -0.00152 65 29 H 1S -0.00003 0.00215 -0.00152 0.00426 -0.00221 66 30 H 1S -0.00008 -0.00139 0.00093 -0.00280 0.00057 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.02244 0.85784 43 19 C 1S -0.00198 0.00100 1.09281 44 1PX 0.01298 0.00272 -0.00515 1.06040 45 1PY -0.00096 0.00307 -0.04703 -0.04789 1.04875 46 1PZ 0.00198 0.00284 -0.02362 0.06859 -0.01371 47 20 H 1S 0.00025 0.00047 0.51217 -0.46615 -0.05311 48 21 H 1S 0.06374 0.00398 0.51511 0.45695 -0.69197 49 22 C 1S -0.00125 0.00149 0.19062 -0.25821 0.06579 50 1PX -0.00185 0.00375 0.28736 -0.25954 0.07607 51 1PY 0.00194 -0.00047 -0.02905 0.04949 0.06071 52 1PZ 0.00135 -0.00102 -0.32521 0.37270 -0.07854 53 23 H 1S 0.00096 0.00255 -0.00827 -0.00013 -0.00573 54 24 H 1S 0.00115 0.00049 -0.00551 0.00647 -0.00672 55 25 C 1S -0.00027 0.00037 -0.00044 -0.00109 -0.00900 56 1PX 0.00081 0.00329 -0.01312 0.00980 0.00150 57 1PY -0.00063 -0.00076 0.00267 -0.01195 0.00090 58 1PZ 0.00109 -0.00145 0.01287 -0.01398 0.01375 59 26 H 1S 0.00028 0.01488 0.00164 0.00191 0.00411 60 27 H 1S -0.00036 -0.00053 0.03682 -0.03246 0.01471 61 28 C 1S -0.00119 0.00210 0.00285 0.02438 0.01801 62 1PX -0.00039 0.00080 0.01787 0.00782 0.02236 63 1PY 0.00084 -0.00140 0.01721 -0.01744 0.00694 64 1PZ 0.00159 -0.00294 -0.03460 -0.02515 -0.04972 65 29 H 1S 0.00082 -0.00066 -0.00305 -0.00617 -0.00821 66 30 H 1S 0.00054 0.00053 0.00575 0.00258 0.00967 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S -0.69366 0.85699 48 21 H 1S 0.11032 0.02050 0.86265 49 22 C 1S 0.34221 -0.00865 -0.00924 1.09982 50 1PX 0.41001 -0.00131 -0.02000 -0.02512 1.07360 51 1PY -0.04654 -0.00916 0.00233 -0.02192 -0.01876 52 1PZ -0.41254 0.00344 0.00756 0.00527 0.05357 53 23 H 1S -0.00929 0.02877 -0.01817 0.51269 0.02821 54 24 H 1S -0.00253 -0.02187 0.04260 0.50767 -0.77397 55 25 C 1S -0.00645 0.01667 0.01439 0.20759 0.12235 56 1PX -0.00512 -0.00739 -0.00395 -0.06327 0.04463 57 1PY 0.03180 -0.04075 -0.01542 -0.30491 -0.12807 58 1PZ 0.01972 -0.01719 -0.02276 -0.31374 -0.15268 59 26 H 1S -0.00051 0.00257 0.00135 -0.00110 -0.00794 60 27 H 1S 0.04779 -0.00316 -0.00523 -0.01576 -0.01570 61 28 C 1S -0.02537 0.00755 -0.00433 -0.00009 -0.00241 62 1PX 0.00036 0.00705 -0.00636 0.00310 -0.00517 63 1PY 0.02657 -0.00265 -0.00104 0.00870 0.00442 64 1PZ 0.01150 -0.01133 0.01287 0.00641 0.00678 65 29 H 1S 0.00459 -0.00115 0.00708 0.01223 0.00882 66 30 H 1S -0.00207 0.00772 -0.00120 0.01870 0.00026 51 52 53 54 55 51 1PY 1.05180 52 1PZ -0.05999 1.02034 53 23 H 1S -0.70346 0.46504 0.87747 54 24 H 1S 0.11977 -0.32388 0.01381 0.87279 55 25 C 1S 0.35363 0.23396 -0.01483 -0.00103 1.10094 56 1PX -0.10465 -0.09880 -0.00531 0.00815 -0.00317 57 1PY -0.38138 -0.35598 -0.00807 0.00066 0.00178 58 1PZ -0.43370 -0.22325 0.01625 0.00768 0.03515 59 26 H 1S -0.00145 -0.00635 -0.01383 0.05808 0.50780 60 27 H 1S -0.00863 0.00991 0.00766 -0.01360 0.51421 61 28 C 1S -0.01554 0.00758 0.03573 0.00156 0.18677 62 1PX 0.01520 0.01057 -0.01727 0.00141 -0.12769 63 1PY 0.03675 0.01253 -0.05431 -0.00113 -0.37687 64 1PZ -0.01151 0.00120 0.01811 -0.00439 0.16987 65 29 H 1S 0.02010 0.01286 -0.00480 0.00225 -0.00948 66 30 H 1S 0.03348 0.02973 -0.00374 0.00179 -0.00920 56 57 58 59 60 56 1PX 1.12357 57 1PY -0.04396 0.98064 58 1PZ 0.01137 -0.01318 1.04523 59 26 H 1S 0.63258 -0.23756 0.51035 0.86957 60 27 H 1S -0.70546 0.14599 0.43711 0.01300 0.87729 61 28 C 1S 0.11549 0.35571 -0.20867 -0.00445 -0.00726 62 1PX -0.00600 -0.19373 0.11011 -0.00409 0.00410 63 1PY -0.18829 -0.52051 0.33178 0.00578 0.00891 64 1PZ 0.08828 0.28958 -0.08685 -0.00004 0.00323 65 29 H 1S 0.00366 -0.01698 0.01509 0.04376 -0.01775 66 30 H 1S -0.00587 0.00253 0.00736 -0.02064 0.02689 61 62 63 64 65 61 28 C 1S 1.08782 62 1PX -0.00048 1.12222 63 1PY 0.04656 -0.02671 1.01912 64 1PZ 0.03875 0.05195 0.01804 0.99747 65 29 H 1S 0.51960 -0.62001 0.56274 0.05061 0.87180 66 30 H 1S 0.51372 0.68930 0.26168 0.39865 0.01408 66 66 30 H 1S 0.85722 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12144 2 1PX 0.00000 1.05360 3 1PY 0.00000 0.00000 1.05371 4 1PZ 0.00000 0.00000 0.00000 0.98549 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11410 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98702 7 1PY 0.00000 1.04004 8 1PZ 0.00000 0.00000 1.04469 9 3 C 1S 0.00000 0.00000 0.00000 1.09154 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95176 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.96107 12 1PZ 0.00000 0.98251 13 4 C 1S 0.00000 0.00000 1.10250 14 1PX 0.00000 0.00000 0.00000 0.95193 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95320 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00510 17 5 H 1S 0.00000 0.86143 18 6 H 1S 0.00000 0.00000 0.85454 19 7 C 1S 0.00000 0.00000 0.00000 1.08082 20 1PX 0.00000 0.00000 0.00000 0.00000 1.01837 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.05956 22 1PZ 0.00000 1.09317 23 8 H 1S 0.00000 0.00000 0.86070 24 9 H 1S 0.00000 0.00000 0.00000 0.86750 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08552 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.09684 27 1PY 0.00000 0.98681 28 1PZ 0.00000 0.00000 1.07935 29 11 H 1S 0.00000 0.00000 0.00000 0.87768 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86809 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08521 32 1PX 0.00000 0.99538 33 1PY 0.00000 0.00000 1.03400 34 1PZ 0.00000 0.00000 0.00000 1.13084 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.87819 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86636 37 16 C 1S 0.00000 1.08479 38 1PX 0.00000 0.00000 1.00686 39 1PY 0.00000 0.00000 0.00000 1.05148 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.12657 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.86361 42 18 H 1S 0.00000 0.85784 43 19 C 1S 0.00000 0.00000 1.09281 44 1PX 0.00000 0.00000 0.00000 1.06040 45 1PY 0.00000 0.00000 0.00000 0.00000 1.04875 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.05850 47 20 H 1S 0.00000 0.85699 48 21 H 1S 0.00000 0.00000 0.86265 49 22 C 1S 0.00000 0.00000 0.00000 1.09982 50 1PX 0.00000 0.00000 0.00000 0.00000 1.07360 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 24 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.05180 52 1PZ 0.00000 1.02034 53 23 H 1S 0.00000 0.00000 0.87747 54 24 H 1S 0.00000 0.00000 0.00000 0.87279 55 25 C 1S 0.00000 0.00000 0.00000 0.00000 1.10094 56 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PX 1.12357 57 1PY 0.00000 0.98064 58 1PZ 0.00000 0.00000 1.04523 59 26 H 1S 0.00000 0.00000 0.00000 0.86957 60 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.87729 61 28 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 28 C 1S 1.08782 62 1PX 0.00000 1.12222 63 1PY 0.00000 0.00000 1.01912 64 1PZ 0.00000 0.00000 0.00000 0.99747 65 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.87180 66 30 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 66 30 H 1S 0.85722 Gross orbital populations: 1 1 1 C 1S 1.12144 2 1PX 1.05360 3 1PY 1.05371 4 1PZ 0.98549 5 2 C 1S 1.11410 6 1PX 0.98702 7 1PY 1.04004 8 1PZ 1.04469 9 3 C 1S 1.09154 10 1PX 0.95176 11 1PY 0.96107 12 1PZ 0.98251 13 4 C 1S 1.10250 14 1PX 0.95193 15 1PY 0.95320 16 1PZ 1.00510 17 5 H 1S 0.86143 18 6 H 1S 0.85454 19 7 C 1S 1.08082 20 1PX 1.01837 21 1PY 1.05956 22 1PZ 1.09317 23 8 H 1S 0.86070 24 9 H 1S 0.86750 25 10 C 1S 1.08552 26 1PX 1.09684 27 1PY 0.98681 28 1PZ 1.07935 29 11 H 1S 0.87768 30 12 H 1S 0.86809 31 13 C 1S 1.08521 32 1PX 0.99538 33 1PY 1.03400 34 1PZ 1.13084 35 14 H 1S 0.87819 36 15 H 1S 0.86636 37 16 C 1S 1.08479 38 1PX 1.00686 39 1PY 1.05148 40 1PZ 1.12657 41 17 H 1S 0.86361 42 18 H 1S 0.85784 43 19 C 1S 1.09281 44 1PX 1.06040 45 1PY 1.04875 46 1PZ 1.05850 47 20 H 1S 0.85699 48 21 H 1S 0.86265 49 22 C 1S 1.09982 50 1PX 1.07360 51 1PY 1.05180 52 1PZ 1.02034 53 23 H 1S 0.87747 54 24 H 1S 0.87279 55 25 C 1S 1.10094 56 1PX 1.12357 57 1PY 0.98064 58 1PZ 1.04523 59 26 H 1S 0.86957 60 27 H 1S 0.87729 61 28 C 1S 1.08782 62 1PX 1.12222 63 1PY 1.01912 64 1PZ 0.99747 65 29 H 1S 0.87180 66 30 H 1S 0.85722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.185850 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.986879 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.012735 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861430 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854536 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.251917 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860703 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867499 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.248514 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868091 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.245438 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.878187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866357 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.269690 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.863614 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857837 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.260456 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.856986 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862648 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.245548 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.877470 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872794 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.250384 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.869570 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.877291 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 4.226640 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 0.000000 0.871802 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857217 Mulliken charges: 1 1 C -0.214236 2 C -0.185850 3 C 0.013121 4 C -0.012735 5 H 0.138570 6 H 0.145464 7 C -0.251917 8 H 0.139297 9 H 0.132501 10 C -0.248514 11 H 0.122319 12 H 0.131909 13 C -0.245438 14 H 0.121813 15 H 0.133643 16 C -0.269690 17 H 0.136386 18 H 0.142163 19 C -0.260456 20 H 0.143014 21 H 0.137352 22 C -0.245548 23 H 0.122530 24 H 0.127206 25 C -0.250384 26 H 0.130430 27 H 0.122709 28 C -0.226640 29 H 0.128198 30 H 0.142783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.075666 2 C -0.040386 3 C 0.013121 4 C -0.012735 7 C 0.019881 10 C 0.005713 13 C 0.010018 16 C 0.008860 19 C 0.019910 22 C 0.004188 25 C 0.002755 28 C 0.044341 APT charges: 1 1 C -0.230315 2 C -0.134604 3 C 0.091002 4 C -0.124802 5 H 0.164711 6 H 0.113616 7 C -0.294409 8 H 0.132285 9 H 0.132788 10 C -0.229001 11 H 0.118594 12 H 0.115812 13 C -0.218141 14 H 0.112993 15 H 0.121687 16 C -0.301531 17 H 0.135994 18 H 0.126149 19 C -0.198094 20 H 0.141393 21 H 0.124214 22 C -0.206499 23 H 0.117889 24 H 0.112875 25 C -0.239649 26 H 0.100409 27 H 0.119521 28 C -0.144826 29 H 0.122277 30 H 0.117505 Sum of APT charges = -0.00016 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065603 2 C -0.020988 3 C 0.091002 4 C -0.124802 7 C -0.029337 10 C 0.005405 13 C 0.016540 16 C -0.039388 19 C 0.067513 22 C 0.024265 25 C -0.019719 28 C 0.094956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2686 Y= -0.8828 Z= 1.0067 Tot= 1.3657 N-N= 4.126309961212D+02 E-N=-7.414490514663D+02 KE=-4.348028145374D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.096152 -1.161048 2 O -1.066393 -1.131189 3 O -0.967234 -1.029298 4 O -0.958289 -1.017480 5 O -0.934491 -0.999442 6 O -0.901203 -0.959048 7 O -0.804242 -0.855989 8 O -0.781620 -0.832243 9 O -0.757363 -0.813081 10 O -0.733179 -0.789817 11 O -0.666409 -0.721140 12 O -0.631470 -0.680316 13 O -0.594567 -0.633737 14 O -0.577343 -0.625390 15 O -0.553477 -0.581487 16 O -0.547983 -0.594899 17 O -0.537662 -0.578951 18 O -0.527501 -0.573783 19 O -0.507919 -0.545688 20 O -0.496992 -0.516914 21 O -0.478328 -0.519553 22 O -0.477035 -0.523047 23 O -0.468465 -0.483571 24 O -0.462798 -0.501556 25 O -0.444925 -0.508192 26 O -0.435711 -0.472535 27 O -0.426418 -0.455468 28 O -0.415877 -0.483189 29 O -0.409724 -0.470500 30 O -0.405892 -0.444992 31 O -0.396018 -0.448702 32 O -0.353924 -0.425285 33 O -0.282758 -0.362608 34 V 0.007792 -0.330582 35 V 0.075867 -0.290181 36 V 0.142050 -0.228871 37 V 0.145399 -0.234376 38 V 0.149549 -0.223012 39 V 0.154244 -0.214507 40 V 0.155809 -0.213735 41 V 0.168300 -0.224348 42 V 0.172421 -0.228189 43 V 0.178337 -0.231467 44 V 0.182526 -0.236980 45 V 0.188672 -0.217081 46 V 0.197580 -0.234361 47 V 0.203972 -0.261542 48 V 0.206791 -0.270219 49 V 0.211896 -0.254229 50 V 0.214223 -0.263625 51 V 0.218396 -0.254322 52 V 0.223756 -0.251252 53 V 0.225627 -0.249325 54 V 0.227568 -0.250525 55 V 0.230531 -0.236100 56 V 0.232024 -0.269855 57 V 0.234508 -0.235734 58 V 0.237028 -0.266588 59 V 0.239823 -0.259685 60 V 0.240530 -0.275980 61 V 0.241036 -0.271931 62 V 0.241667 -0.261769 63 V 0.244501 -0.253490 64 V 0.245840 -0.259977 65 V 0.250443 -0.250498 66 V 0.252646 -0.245905 Total kinetic energy from orbitals=-4.348028145374D+01 Exact polarizability: 133.515 -2.100 95.201 -3.565 -0.310 64.423 Approx polarizability: 75.994 0.133 72.971 0.397 -0.980 46.207 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 --- -2.8824 -1.5483 -1.1771 0.1052 0.2313 0.4898 Low frequencies --- 37.7689 58.1783 93.0694 Diagonal vibrational polarizability: 10.9649740 10.3030004 10.0447911 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 -- 37.7687 58.1783 93.0693 Red. masses -- 2.9997 2.8473 2.5488 Frc consts -- 0.0025 0.0057 0.0130 IR Inten -- 0.1274 0.2032 0.2235 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.08 -0.01 0.00 -0.03 0.05 -0.01 0.07 2 6 -0.05 0.02 0.14 -0.03 -0.01 -0.04 0.00 -0.03 -0.04 3 6 0.00 -0.03 0.02 -0.02 -0.02 -0.10 0.04 -0.05 -0.03 4 6 0.01 -0.06 0.02 -0.03 -0.01 -0.08 0.01 -0.04 0.05 5 1 0.02 -0.11 -0.10 -0.04 0.03 0.02 0.05 0.01 0.08 6 1 -0.09 0.04 0.23 -0.03 0.00 -0.03 -0.04 -0.03 0.00 7 6 -0.05 0.05 0.16 -0.06 0.00 0.05 0.01 0.01 -0.07 8 1 -0.05 0.22 0.16 0.01 -0.05 0.09 0.00 -0.10 -0.08 9 1 -0.12 -0.01 0.30 -0.08 0.03 0.01 0.03 0.06 -0.18 10 6 0.02 -0.05 -0.01 -0.15 0.04 0.14 -0.03 0.09 0.05 11 1 0.03 0.00 -0.04 -0.15 0.08 0.31 -0.03 0.15 0.17 12 1 0.04 -0.20 0.03 -0.31 0.05 0.08 -0.16 0.13 0.00 13 6 0.07 0.00 -0.17 -0.03 0.02 0.07 0.10 0.04 0.04 14 1 0.13 -0.07 -0.29 -0.09 0.03 0.13 0.08 0.08 0.11 15 1 0.05 0.15 -0.20 0.13 0.02 0.13 0.22 0.02 0.09 16 6 0.07 -0.07 -0.12 -0.03 -0.05 -0.15 0.10 -0.07 -0.12 17 1 0.09 -0.03 -0.19 0.10 -0.01 -0.29 0.23 -0.03 -0.27 18 1 0.11 -0.19 -0.12 -0.17 -0.17 -0.21 0.00 -0.22 -0.17 19 6 -0.01 -0.06 0.10 -0.05 0.00 -0.02 -0.04 -0.01 0.05 20 1 0.00 -0.12 0.10 -0.15 0.04 0.04 0.05 -0.04 0.00 21 1 -0.02 -0.06 0.18 -0.06 -0.01 -0.11 -0.08 -0.02 0.15 22 6 -0.02 0.04 0.08 0.09 0.00 0.09 -0.16 0.07 -0.06 23 1 -0.03 0.09 0.15 0.18 0.00 0.09 -0.35 0.06 -0.09 24 1 -0.02 0.01 0.05 0.05 -0.02 0.20 -0.10 0.21 -0.18 25 6 -0.03 0.12 -0.02 0.19 0.01 0.05 -0.12 0.01 0.00 26 1 -0.03 0.17 0.01 0.27 0.02 -0.04 -0.21 -0.09 0.06 27 1 -0.03 0.16 -0.03 0.25 0.00 0.15 -0.16 0.08 -0.07 28 6 -0.03 0.07 -0.12 0.10 0.01 -0.01 0.06 -0.02 0.07 29 1 -0.04 0.07 -0.20 0.09 -0.01 0.05 0.15 0.08 0.08 30 1 -0.04 0.12 -0.13 0.13 0.04 -0.09 0.09 -0.14 0.11 4 5 6 A A A Frequencies -- 127.1733 155.4350 208.1557 Red. masses -- 2.1271 1.7249 2.5380 Frc consts -- 0.0203 0.0246 0.0648 IR Inten -- 0.8237 1.0262 1.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.03 0.00 -0.01 0.06 0.04 -0.04 2 6 -0.05 -0.03 -0.02 0.01 0.02 0.06 -0.13 0.01 0.20 3 6 -0.02 -0.04 0.01 0.01 0.02 0.03 -0.05 -0.05 0.11 4 6 -0.01 -0.05 -0.03 0.00 0.02 0.04 -0.01 -0.03 0.00 5 1 0.04 0.06 0.00 0.00 -0.05 -0.06 0.12 0.14 -0.07 6 1 -0.05 -0.07 -0.11 -0.01 0.06 0.14 -0.23 0.05 0.37 7 6 -0.08 0.06 0.07 0.04 -0.04 -0.05 -0.06 0.00 -0.08 8 1 -0.03 0.22 0.10 -0.03 -0.16 -0.10 -0.26 -0.11 -0.22 9 1 -0.21 0.03 0.18 0.16 -0.01 -0.15 0.10 0.03 -0.21 10 6 0.01 0.02 -0.03 0.01 -0.01 0.00 0.06 0.05 -0.09 11 1 0.02 0.04 -0.12 0.01 -0.01 0.04 0.07 0.07 -0.23 12 1 0.10 -0.03 0.01 -0.02 0.03 -0.01 0.19 0.11 -0.05 13 6 -0.01 0.03 -0.03 0.01 -0.02 0.03 0.02 0.00 0.08 14 1 0.06 0.02 -0.09 -0.02 0.00 0.07 0.01 0.08 0.21 15 1 -0.10 0.07 -0.07 0.06 -0.06 0.05 0.06 -0.15 0.12 16 6 -0.01 0.01 0.11 0.02 -0.01 -0.04 0.02 -0.06 0.02 17 1 -0.06 -0.05 0.25 0.05 0.03 -0.12 0.09 -0.04 -0.06 18 1 0.08 0.14 0.15 -0.02 -0.09 -0.06 -0.02 -0.17 0.00 19 6 -0.04 -0.03 -0.01 0.02 0.00 0.03 -0.06 0.03 -0.10 20 1 0.01 -0.09 -0.03 0.08 -0.06 0.00 -0.14 0.18 -0.07 21 1 -0.06 -0.04 0.09 0.03 0.01 0.11 -0.13 -0.03 -0.24 22 6 -0.10 0.08 -0.07 -0.06 0.05 -0.04 0.04 -0.01 -0.01 23 1 -0.36 0.04 -0.14 -0.25 0.02 -0.09 0.16 -0.01 0.00 24 1 -0.04 0.35 -0.14 -0.01 0.25 -0.10 -0.01 -0.09 0.08 25 6 0.13 -0.04 0.00 0.11 -0.04 0.02 0.03 0.01 -0.04 26 1 0.23 -0.16 -0.16 0.33 -0.06 -0.24 0.01 0.01 -0.01 27 1 0.25 -0.03 0.17 0.27 -0.15 0.29 0.02 0.04 -0.06 28 6 0.12 -0.03 0.01 -0.15 0.02 -0.03 0.07 0.01 -0.03 29 1 0.13 -0.02 0.06 -0.32 -0.15 -0.11 0.10 0.03 -0.01 30 1 0.15 -0.05 -0.02 -0.26 0.24 -0.02 0.08 -0.03 -0.02 7 8 9 A A A Frequencies -- 234.7075 254.4187 333.9379 Red. masses -- 2.2763 1.7767 2.9951 Frc consts -- 0.0739 0.0678 0.1968 IR Inten -- 0.4461 0.7052 3.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.04 -0.05 -0.02 0.01 -0.10 -0.10 -0.04 2 6 0.03 -0.12 -0.11 0.02 0.02 -0.03 0.07 0.04 0.08 3 6 0.02 -0.10 0.00 0.01 0.02 -0.08 0.01 0.05 -0.09 4 6 0.01 0.00 0.04 -0.01 0.01 -0.03 -0.03 -0.05 -0.08 5 1 0.12 0.06 -0.04 -0.09 -0.07 0.04 -0.16 -0.16 0.02 6 1 0.02 -0.18 -0.25 0.04 0.02 -0.04 0.12 0.11 0.19 7 6 -0.02 0.03 0.03 -0.01 0.04 0.07 0.12 -0.06 0.02 8 1 0.08 0.19 0.11 0.04 0.27 0.11 0.04 -0.23 -0.03 9 1 -0.22 0.02 0.13 -0.14 -0.02 0.25 0.25 -0.02 -0.11 10 6 0.04 0.03 0.01 0.12 -0.02 -0.07 0.11 -0.01 0.09 11 1 0.04 0.08 -0.02 0.14 -0.07 -0.36 0.11 -0.02 0.12 12 1 0.05 0.00 0.02 0.40 0.00 0.02 0.09 0.00 0.08 13 6 0.08 0.01 0.01 -0.02 -0.04 0.14 0.06 0.06 -0.01 14 1 0.13 0.02 -0.02 -0.18 0.06 0.37 0.04 -0.02 -0.11 15 1 0.06 0.05 -0.01 0.10 -0.30 0.23 0.04 0.14 -0.04 16 6 0.07 -0.07 0.04 -0.01 0.02 -0.08 0.05 0.11 0.01 17 1 0.10 -0.09 0.06 0.07 0.04 -0.19 0.02 0.04 0.16 18 1 0.09 -0.06 0.05 -0.16 -0.04 -0.14 0.10 0.27 0.05 19 6 -0.11 0.09 -0.08 -0.01 0.00 0.02 -0.20 0.04 -0.05 20 1 -0.21 0.32 -0.05 -0.01 -0.04 0.02 -0.31 0.21 0.00 21 1 -0.22 0.01 -0.29 0.00 0.01 0.05 -0.31 -0.04 -0.19 22 6 0.00 0.00 0.03 -0.02 0.01 0.01 -0.11 -0.01 0.05 23 1 0.16 -0.01 0.02 -0.05 0.00 0.01 -0.02 -0.02 0.04 24 1 -0.06 -0.10 0.15 -0.02 0.02 0.00 -0.15 -0.04 0.17 25 6 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.02 26 1 0.08 0.05 -0.06 -0.01 -0.01 0.01 0.01 -0.05 -0.02 27 1 0.04 -0.06 0.10 -0.01 0.00 0.02 0.04 0.04 0.08 28 6 -0.14 0.04 0.00 -0.01 -0.01 0.01 0.02 -0.06 -0.04 29 1 -0.27 -0.08 -0.13 0.00 0.00 0.02 0.09 0.00 0.02 30 1 -0.26 0.20 0.08 0.01 -0.02 -0.02 0.10 -0.12 -0.12 10 11 12 A A A Frequencies -- 415.1347 428.1520 456.3849 Red. masses -- 3.3940 2.7939 2.9498 Frc consts -- 0.3446 0.3018 0.3620 IR Inten -- 0.9346 11.2075 9.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.04 -0.09 -0.13 0.06 -0.09 0.09 0.23 -0.10 2 6 0.07 0.10 -0.03 0.06 -0.11 -0.06 -0.07 -0.02 -0.01 3 6 0.06 0.10 0.08 -0.11 0.04 0.21 -0.07 -0.02 -0.11 4 6 0.08 -0.08 0.08 -0.10 0.07 0.06 -0.09 0.07 -0.07 5 1 0.40 0.22 -0.27 -0.09 0.12 -0.10 0.25 0.52 -0.21 6 1 0.07 0.07 -0.09 0.16 -0.17 -0.29 -0.03 0.03 0.05 7 6 0.07 0.09 -0.01 0.06 -0.03 0.01 -0.07 -0.10 0.02 8 1 0.11 0.15 0.03 0.11 0.00 0.04 -0.10 -0.17 0.00 9 1 0.07 0.04 0.08 -0.06 0.00 -0.01 -0.04 -0.07 -0.05 10 6 -0.07 0.00 -0.05 0.10 0.03 0.05 0.06 -0.03 0.06 11 1 -0.07 -0.09 -0.01 0.11 -0.02 -0.03 0.06 0.06 0.00 12 1 -0.10 0.02 -0.07 0.18 0.04 0.07 0.11 -0.06 0.08 13 6 -0.11 -0.01 -0.01 0.00 0.10 -0.01 0.09 -0.01 0.01 14 1 -0.12 0.02 0.03 0.04 0.03 -0.12 0.02 -0.04 0.01 15 1 -0.10 -0.06 0.00 -0.04 0.21 -0.05 0.13 0.00 0.03 16 6 -0.08 0.02 -0.03 -0.02 -0.03 -0.02 0.07 0.07 -0.02 17 1 -0.09 0.13 -0.20 0.14 0.11 -0.36 0.05 -0.03 0.15 18 1 -0.16 -0.14 -0.08 -0.06 -0.45 -0.09 0.13 0.25 0.03 19 6 -0.09 0.02 0.09 0.00 0.00 0.02 0.01 0.00 0.11 20 1 -0.13 0.22 0.08 0.03 -0.03 0.00 0.04 -0.24 0.12 21 1 -0.22 -0.07 -0.03 0.06 0.04 0.02 0.17 0.10 0.26 22 6 -0.10 -0.07 0.08 -0.02 -0.04 -0.01 -0.02 -0.05 0.06 23 1 -0.05 -0.08 0.07 -0.01 -0.04 0.00 -0.02 -0.06 0.05 24 1 -0.12 -0.11 0.13 -0.02 -0.05 0.00 -0.02 -0.08 0.04 25 6 -0.02 -0.08 0.00 0.02 -0.03 -0.04 -0.03 -0.06 0.00 26 1 0.00 -0.09 -0.02 0.04 -0.04 -0.06 -0.04 -0.05 0.03 27 1 0.04 0.01 0.06 0.05 0.00 -0.01 -0.02 -0.03 0.01 28 6 0.03 -0.13 -0.07 0.05 -0.02 -0.04 -0.02 -0.07 0.00 29 1 -0.03 -0.17 -0.17 0.16 0.06 0.15 -0.07 -0.12 0.02 30 1 -0.06 -0.09 0.05 0.18 -0.17 -0.15 -0.08 -0.06 0.09 13 14 15 A A A Frequencies -- 488.6695 515.9033 550.5672 Red. masses -- 3.2218 3.7913 2.4985 Frc consts -- 0.4533 0.5945 0.4462 IR Inten -- 0.8893 0.2839 10.1259 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.03 -0.12 -0.02 -0.15 0.07 -0.06 0.01 2 6 0.07 -0.12 0.10 0.02 -0.04 0.04 -0.06 0.06 -0.07 3 6 0.01 -0.11 -0.12 0.04 -0.06 0.04 -0.05 0.08 0.08 4 6 0.02 -0.01 -0.12 0.08 0.13 -0.12 0.01 -0.09 -0.04 5 1 0.09 0.09 0.02 -0.09 -0.04 -0.18 0.17 0.09 -0.07 6 1 0.01 -0.07 0.23 -0.06 -0.06 0.06 0.05 0.01 -0.26 7 6 0.09 0.04 0.00 0.01 0.07 -0.02 -0.07 -0.09 0.02 8 1 0.03 -0.05 -0.05 0.02 0.17 -0.01 -0.08 -0.21 0.00 9 1 0.10 0.10 -0.14 -0.04 0.04 0.05 0.00 -0.06 -0.06 10 6 0.08 0.09 0.03 -0.06 0.02 -0.06 0.05 -0.03 0.05 11 1 0.09 -0.11 -0.14 -0.07 0.05 0.08 0.06 0.00 -0.10 12 1 0.27 0.15 0.08 -0.20 0.02 -0.10 0.19 -0.06 0.10 13 6 -0.16 0.18 -0.01 0.04 -0.06 0.00 0.00 0.03 0.00 14 1 -0.02 0.10 -0.20 0.10 0.02 0.08 -0.04 -0.05 -0.09 15 1 -0.27 0.38 -0.11 0.03 -0.13 0.02 -0.01 0.10 -0.02 16 6 -0.15 -0.10 -0.01 0.02 -0.10 0.05 0.01 0.08 -0.02 17 1 -0.01 -0.16 -0.01 -0.01 -0.10 0.09 0.06 0.17 -0.21 18 1 -0.25 -0.08 -0.06 0.06 -0.07 0.07 -0.03 -0.12 -0.06 19 6 0.02 -0.03 0.01 0.05 0.17 0.02 0.01 -0.07 -0.09 20 1 0.01 -0.17 0.04 -0.02 0.14 0.06 -0.09 0.01 -0.04 21 1 0.06 0.00 0.11 0.05 0.17 0.02 -0.08 -0.12 -0.15 22 6 0.03 0.03 0.02 0.04 0.12 0.05 0.10 0.11 -0.01 23 1 -0.02 0.02 0.00 -0.12 0.01 -0.13 -0.11 0.07 -0.09 24 1 0.05 0.07 -0.02 0.09 0.31 -0.04 0.15 0.35 -0.10 25 6 -0.02 0.00 0.05 -0.04 -0.04 0.19 -0.01 0.03 0.14 26 1 -0.07 0.03 0.11 -0.19 0.00 0.36 -0.19 0.08 0.35 27 1 -0.07 -0.01 -0.01 -0.13 0.04 0.05 -0.16 0.04 -0.07 28 6 -0.04 -0.01 0.03 -0.04 -0.20 -0.06 -0.03 -0.06 0.02 29 1 -0.13 -0.08 -0.08 0.03 -0.14 0.07 -0.13 -0.13 -0.15 30 1 -0.14 0.09 0.12 0.09 -0.25 -0.23 -0.12 0.11 0.04 16 17 18 A A A Frequencies -- 626.3814 654.6361 771.9189 Red. masses -- 2.2703 2.6591 1.4318 Frc consts -- 0.5248 0.6714 0.5027 IR Inten -- 11.0486 14.7205 27.1404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.04 0.06 -0.08 0.00 -0.02 -0.01 2 6 0.08 -0.07 0.06 0.01 -0.02 -0.01 0.00 0.00 -0.01 3 6 -0.08 0.02 0.04 0.02 -0.04 -0.12 0.00 0.00 -0.01 4 6 -0.12 -0.05 -0.06 -0.08 -0.02 0.30 0.00 -0.04 0.05 5 1 0.10 0.31 -0.05 0.02 -0.01 -0.15 0.19 0.17 -0.19 6 1 0.09 -0.03 0.12 -0.08 0.08 0.28 -0.03 0.03 0.09 7 6 0.13 0.08 -0.02 0.01 -0.01 0.00 0.00 -0.01 -0.01 8 1 0.18 0.31 0.04 0.06 0.04 0.04 0.03 0.02 0.02 9 1 -0.01 0.02 0.15 -0.05 0.00 0.03 -0.03 -0.01 0.02 10 6 -0.02 0.01 -0.07 0.01 0.01 0.02 0.00 0.00 0.01 11 1 -0.05 0.00 0.30 0.01 -0.03 -0.02 0.00 -0.02 -0.01 12 1 -0.36 0.03 -0.16 0.06 0.03 0.03 0.02 0.01 0.01 13 6 0.04 -0.04 -0.02 -0.03 0.03 0.00 -0.01 0.01 0.00 14 1 -0.06 0.07 0.20 -0.07 0.02 0.01 -0.03 0.00 0.00 15 1 0.13 -0.26 0.07 0.01 0.03 0.01 0.01 0.01 0.01 16 6 0.02 0.04 -0.01 -0.02 0.00 -0.05 0.00 0.01 -0.02 17 1 -0.03 0.02 0.06 -0.05 -0.12 0.19 -0.01 -0.02 0.03 18 1 0.11 0.07 0.03 -0.01 0.28 0.00 0.01 0.06 0.00 19 6 -0.05 -0.14 -0.07 0.04 -0.05 -0.01 0.03 -0.03 -0.06 20 1 -0.11 -0.27 -0.01 0.00 0.33 -0.05 0.13 -0.12 -0.10 21 1 0.01 -0.09 -0.01 -0.11 -0.15 -0.33 0.01 -0.03 0.11 22 6 0.04 0.01 -0.01 0.07 0.00 -0.02 0.00 0.09 -0.03 23 1 -0.05 0.03 0.01 -0.23 -0.03 -0.09 0.37 0.13 0.06 24 1 0.05 0.13 -0.02 0.15 0.30 -0.17 -0.05 -0.21 0.08 25 6 0.01 0.02 0.03 0.03 -0.01 0.04 -0.08 0.06 0.05 26 1 -0.08 0.05 0.13 -0.10 0.06 0.20 0.22 -0.01 -0.27 27 1 -0.08 0.00 -0.08 -0.09 0.00 -0.13 0.17 -0.12 0.44 28 6 -0.02 0.02 0.04 0.01 -0.02 -0.05 -0.06 -0.05 0.01 29 1 -0.08 -0.03 -0.01 0.04 -0.01 0.05 0.22 0.19 0.10 30 1 -0.07 0.11 0.06 0.09 -0.05 -0.16 0.13 -0.34 -0.04 19 20 21 A A A Frequencies -- 795.1710 807.2970 819.6431 Red. masses -- 1.3043 1.6710 1.7079 Frc consts -- 0.4859 0.6416 0.6760 IR Inten -- 17.1918 19.6085 22.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.01 -0.03 0.04 -0.04 2 6 -0.02 0.02 -0.05 0.00 0.08 -0.01 0.01 0.07 -0.02 3 6 0.01 0.01 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.03 4 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.00 0.07 5 1 -0.02 -0.02 0.02 0.12 0.29 -0.12 -0.07 0.01 0.01 6 1 -0.16 0.21 0.49 0.02 0.03 -0.12 0.01 0.03 -0.09 7 6 0.00 -0.07 -0.09 0.02 0.06 0.01 0.02 0.07 0.02 8 1 0.15 0.35 0.06 -0.02 -0.06 -0.03 0.00 -0.12 -0.01 9 1 -0.29 -0.17 0.28 0.18 0.05 -0.06 0.20 0.09 -0.11 10 6 0.03 -0.03 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 0.01 11 1 0.02 0.00 0.16 -0.01 -0.01 -0.11 -0.02 -0.03 -0.18 12 1 -0.12 0.11 -0.07 0.06 -0.01 0.01 0.13 -0.01 0.05 13 6 0.01 0.00 0.07 0.03 -0.07 0.06 0.02 -0.06 0.04 14 1 0.14 -0.12 -0.20 0.26 -0.14 -0.20 0.20 -0.11 -0.15 15 1 -0.17 0.23 -0.07 -0.16 0.16 -0.08 -0.09 0.12 -0.05 16 6 0.00 0.02 0.05 0.02 -0.06 0.08 0.02 -0.06 0.04 17 1 0.16 0.07 -0.15 0.11 0.01 -0.10 0.03 -0.03 -0.03 18 1 -0.17 -0.13 -0.05 -0.13 -0.20 -0.02 -0.05 -0.09 0.00 19 6 -0.01 0.01 0.00 0.00 -0.07 0.01 -0.08 -0.02 -0.07 20 1 0.02 -0.03 -0.01 -0.22 0.07 0.11 0.16 -0.36 -0.15 21 1 0.00 0.02 0.04 -0.03 -0.10 -0.25 0.04 0.07 0.33 22 6 -0.01 0.00 0.00 0.03 -0.05 0.04 -0.02 0.05 -0.05 23 1 0.03 0.00 0.00 -0.29 -0.04 0.03 0.30 0.05 -0.01 24 1 -0.02 -0.03 0.03 0.11 0.19 -0.14 -0.13 -0.14 0.21 25 6 0.01 0.00 0.00 -0.03 0.01 -0.02 0.06 0.00 0.03 26 1 -0.02 -0.02 0.02 0.09 0.10 -0.11 -0.15 -0.06 0.21 27 1 -0.01 0.02 -0.03 0.02 -0.09 0.07 -0.07 0.08 -0.17 28 6 0.01 -0.01 0.00 -0.06 0.05 0.01 0.03 -0.04 0.01 29 1 -0.03 -0.04 -0.03 0.14 0.22 0.17 -0.16 -0.20 0.00 30 1 -0.03 0.05 0.02 0.09 -0.19 -0.02 -0.05 0.19 -0.06 22 23 24 A A A Frequencies -- 868.1082 890.5046 902.3012 Red. masses -- 1.5368 2.7156 1.6633 Frc consts -- 0.6823 1.2688 0.7978 IR Inten -- 29.6238 18.1128 46.8010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.04 -0.08 -0.07 0.05 -0.07 -0.09 0.06 2 6 0.04 -0.01 -0.09 -0.02 0.01 0.02 -0.03 0.02 0.03 3 6 0.00 0.03 0.09 0.01 -0.01 -0.02 0.03 -0.02 -0.03 4 6 0.02 0.00 -0.05 0.03 -0.03 0.01 0.03 -0.01 0.02 5 1 0.19 0.27 -0.15 0.24 0.33 -0.21 0.42 0.45 -0.38 6 1 -0.15 0.17 0.47 0.04 -0.05 -0.15 0.06 -0.06 -0.21 7 6 0.01 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.03 0.00 8 1 0.19 -0.05 0.10 -0.06 0.03 -0.03 -0.08 0.05 -0.04 9 1 -0.09 0.05 -0.05 0.00 -0.04 0.04 -0.02 -0.06 0.06 10 6 -0.08 0.02 0.06 0.04 0.00 -0.01 0.06 0.00 -0.02 11 1 -0.04 -0.08 -0.35 0.02 0.02 0.14 0.03 0.03 0.20 12 1 0.32 0.04 0.16 -0.11 -0.01 -0.05 -0.14 0.01 -0.07 13 6 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.00 14 1 -0.03 -0.01 0.01 -0.03 0.03 0.03 -0.04 0.04 0.03 15 1 0.16 0.06 0.05 -0.03 -0.03 0.00 -0.04 -0.03 0.00 16 6 0.02 -0.05 -0.06 -0.01 0.01 0.00 -0.02 -0.01 0.00 17 1 -0.18 -0.10 0.19 0.03 -0.01 0.00 0.01 -0.03 0.01 18 1 0.23 0.17 0.06 -0.06 0.01 -0.02 -0.07 0.02 -0.02 19 6 -0.02 0.01 0.00 -0.05 0.03 0.15 0.02 0.05 -0.04 20 1 -0.04 -0.03 0.03 -0.09 0.17 0.13 0.20 -0.03 -0.13 21 1 0.02 0.03 0.02 -0.24 -0.09 0.11 0.11 0.12 0.11 22 6 -0.01 -0.02 0.01 0.10 0.14 -0.06 -0.07 -0.09 0.00 23 1 -0.07 -0.02 0.01 0.17 0.24 0.16 -0.04 -0.14 -0.11 24 1 0.00 0.03 0.00 0.02 -0.03 0.04 -0.07 -0.03 0.05 25 6 0.02 0.00 -0.02 0.10 0.01 -0.22 0.04 0.00 0.07 26 1 -0.03 0.01 0.03 -0.08 -0.02 0.00 -0.06 0.02 0.15 27 1 -0.03 0.03 -0.10 -0.10 -0.10 -0.40 -0.03 0.12 -0.08 28 6 0.00 0.02 0.01 -0.07 -0.11 0.07 0.02 0.08 -0.03 29 1 -0.01 0.01 0.04 -0.07 -0.13 0.29 0.00 0.05 0.02 30 1 0.01 0.05 -0.03 0.00 -0.11 0.00 0.09 0.17 -0.23 25 26 27 A A A Frequencies -- 928.7134 933.5699 939.8668 Red. masses -- 1.6116 1.8426 2.1097 Frc consts -- 0.8190 0.9462 1.0980 IR Inten -- 14.8657 2.0489 11.6590 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.01 -0.01 -0.02 0.01 -0.02 0.02 -0.02 2 6 -0.01 0.03 -0.02 0.07 -0.10 -0.03 -0.03 0.08 -0.14 3 6 0.03 0.00 0.02 0.01 -0.03 -0.05 0.03 0.02 0.02 4 6 0.02 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 5 1 0.00 -0.29 0.00 0.08 0.07 -0.08 -0.06 0.05 0.05 6 1 -0.03 0.04 0.04 -0.07 0.06 0.42 -0.18 0.22 0.33 7 6 -0.01 -0.03 0.00 -0.03 0.00 0.08 -0.01 0.03 0.07 8 1 0.01 0.00 0.01 -0.01 -0.28 0.05 -0.01 -0.23 0.04 9 1 -0.03 -0.04 0.04 0.09 0.08 -0.15 0.07 0.09 -0.13 10 6 0.03 0.00 0.01 -0.09 -0.01 -0.06 0.16 0.01 0.02 11 1 0.02 0.00 0.08 -0.07 0.06 -0.19 0.12 0.18 0.39 12 1 -0.03 -0.02 -0.01 0.01 -0.26 0.02 -0.19 -0.24 -0.04 13 6 -0.01 0.03 -0.03 0.00 0.04 -0.06 0.02 0.02 -0.08 14 1 -0.07 0.08 0.09 0.00 0.17 0.15 -0.03 0.20 0.23 15 1 0.03 -0.07 0.02 -0.10 -0.26 -0.03 -0.02 -0.32 0.01 16 6 -0.01 -0.01 0.00 0.04 0.13 0.11 -0.09 -0.12 0.05 17 1 -0.06 0.00 0.01 0.31 0.24 -0.32 -0.14 -0.11 0.08 18 1 0.03 -0.04 0.02 -0.16 -0.27 -0.04 -0.03 -0.18 0.05 19 6 -0.13 0.03 -0.02 0.00 0.02 0.00 0.02 -0.04 -0.01 20 1 -0.03 -0.38 0.00 0.04 0.02 -0.02 -0.04 0.01 0.02 21 1 0.08 0.16 0.29 0.00 0.02 0.03 -0.01 -0.05 -0.08 22 6 0.08 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 23 1 -0.08 -0.13 -0.16 0.01 -0.02 -0.02 0.00 0.04 0.07 24 1 0.03 0.26 0.13 -0.01 0.00 0.01 -0.01 -0.04 -0.03 25 6 0.03 -0.06 -0.01 0.01 0.00 0.01 -0.01 0.02 0.00 26 1 0.01 0.21 0.12 -0.01 0.01 0.03 0.00 -0.05 -0.04 27 1 -0.10 -0.22 -0.14 -0.02 0.00 -0.04 0.03 0.05 0.05 28 6 -0.09 0.05 -0.04 -0.01 0.01 -0.01 0.02 -0.02 0.02 29 1 0.20 0.27 0.19 0.01 0.01 0.03 -0.05 -0.07 -0.03 30 1 0.13 -0.33 -0.07 0.02 0.01 -0.05 -0.04 0.07 0.04 28 29 30 A A A Frequencies -- 971.4000 1012.1419 1019.0347 Red. masses -- 2.2427 2.6150 1.6447 Frc consts -- 1.2469 1.5783 1.0063 IR Inten -- 17.8065 1.3576 1.9841 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.01 0.00 -0.04 0.05 0.07 -0.03 2 6 0.00 -0.10 -0.03 0.00 0.02 -0.01 0.01 -0.02 0.00 3 6 -0.06 -0.02 0.02 -0.04 0.03 0.00 0.01 0.00 0.02 4 6 0.00 -0.02 0.01 -0.01 -0.03 -0.05 0.05 0.01 -0.07 5 1 0.08 -0.03 -0.05 -0.01 0.08 -0.02 -0.05 -0.19 0.03 6 1 -0.24 -0.10 0.18 0.07 0.06 0.02 -0.04 -0.02 0.04 7 6 -0.02 0.17 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 8 1 -0.12 -0.07 -0.08 0.05 -0.01 0.03 -0.02 0.01 -0.01 9 1 -0.02 0.32 -0.35 0.04 -0.03 0.04 -0.08 0.03 -0.04 10 6 0.11 0.00 0.05 -0.02 0.01 -0.01 0.01 0.01 0.01 11 1 0.07 0.11 0.20 -0.01 0.02 -0.04 0.01 0.05 0.01 12 1 -0.09 -0.03 -0.02 0.02 -0.01 0.01 0.00 0.01 0.01 13 6 0.02 -0.16 0.04 0.02 0.01 0.00 0.00 -0.02 0.00 14 1 -0.13 -0.43 -0.29 0.12 0.07 0.03 -0.08 -0.07 -0.03 15 1 -0.10 0.10 -0.05 0.00 -0.01 0.00 0.02 0.01 0.00 16 6 -0.04 0.10 -0.05 -0.01 -0.04 0.01 -0.01 0.02 -0.01 17 1 -0.15 0.16 -0.11 0.03 -0.07 0.05 -0.04 0.04 -0.01 18 1 -0.12 0.14 -0.07 0.02 -0.01 0.02 0.00 0.02 0.00 19 6 0.00 0.06 0.03 -0.04 -0.01 0.17 0.05 -0.09 -0.01 20 1 0.05 0.03 0.00 0.08 0.28 0.01 0.21 0.24 -0.16 21 1 0.02 0.07 0.08 -0.42 -0.25 0.13 -0.27 -0.26 -0.02 22 6 0.03 0.00 -0.01 0.08 0.04 -0.16 -0.10 -0.01 -0.01 23 1 0.02 -0.05 -0.09 0.31 -0.08 -0.27 0.04 0.06 0.12 24 1 0.02 0.03 0.00 -0.01 -0.18 -0.02 -0.13 -0.14 0.10 25 6 0.00 -0.03 0.00 -0.06 -0.14 0.13 0.07 0.02 0.04 26 1 0.02 0.03 0.00 -0.01 -0.12 0.04 -0.10 0.02 0.21 27 1 -0.01 -0.06 -0.01 -0.10 -0.39 0.09 -0.05 0.05 -0.13 28 6 0.00 0.02 -0.03 0.06 0.17 -0.04 -0.10 0.03 0.03 29 1 0.06 0.07 -0.09 0.03 0.12 -0.12 -0.03 0.01 0.54 30 1 0.00 -0.05 0.03 0.03 0.15 -0.05 0.18 -0.03 -0.36 31 32 33 A A A Frequencies -- 1030.8836 1059.7908 1066.6856 Red. masses -- 1.8253 1.3304 1.4705 Frc consts -- 1.1429 0.8804 0.9858 IR Inten -- 16.6185 3.3173 1.7563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.01 2 6 0.10 -0.03 0.04 -0.01 -0.01 -0.05 0.02 -0.03 -0.06 3 6 -0.02 0.08 -0.01 -0.06 0.01 0.03 -0.02 0.01 0.06 4 6 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.01 0.01 5 1 0.03 -0.02 -0.01 -0.07 0.06 0.09 0.06 -0.14 -0.06 6 1 0.33 0.10 0.07 -0.01 0.04 0.06 0.00 0.04 0.11 7 6 -0.06 -0.10 0.04 0.01 0.02 0.05 -0.02 0.00 0.08 8 1 -0.02 -0.07 0.03 -0.11 -0.05 -0.05 -0.24 -0.08 -0.10 9 1 -0.15 -0.02 -0.01 0.25 -0.04 0.05 0.28 -0.07 0.06 10 6 -0.02 0.10 -0.06 -0.01 -0.04 -0.05 0.00 -0.03 -0.09 11 1 0.01 0.62 -0.12 -0.02 -0.17 0.06 -0.01 -0.08 0.09 12 1 -0.03 -0.09 -0.02 -0.09 0.02 -0.07 -0.16 0.04 -0.12 13 6 0.08 -0.06 0.03 -0.01 0.04 0.05 -0.02 0.04 0.08 14 1 0.40 0.07 -0.04 0.12 0.05 -0.01 0.14 0.03 -0.05 15 1 -0.18 0.01 -0.08 -0.08 0.08 -0.01 -0.16 0.14 -0.03 16 6 -0.10 -0.03 -0.04 0.03 -0.02 -0.03 0.04 0.00 -0.07 17 1 -0.23 0.00 0.03 0.21 -0.18 0.13 0.15 -0.16 0.14 18 1 -0.18 0.18 -0.06 -0.04 0.15 -0.03 -0.08 0.26 -0.06 19 6 -0.01 0.00 -0.01 0.03 0.02 -0.02 0.00 0.00 0.01 20 1 0.06 -0.01 -0.05 0.38 0.23 -0.26 -0.32 -0.17 0.22 21 1 -0.01 -0.01 0.04 -0.23 -0.11 0.20 0.20 0.10 -0.17 22 6 0.00 -0.01 0.01 -0.01 -0.02 0.04 -0.01 0.03 -0.02 23 1 -0.03 0.00 0.02 -0.05 -0.05 -0.02 0.05 0.03 0.00 24 1 0.00 0.04 0.03 -0.02 0.10 0.10 -0.01 -0.08 -0.06 25 6 0.01 0.01 -0.01 0.04 0.01 -0.02 -0.02 -0.02 0.01 26 1 0.01 0.05 0.01 0.02 0.15 0.07 -0.03 -0.12 -0.03 27 1 0.00 0.02 -0.02 0.00 0.04 -0.08 0.00 0.02 0.03 28 6 -0.01 -0.02 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.00 29 1 0.04 0.04 -0.06 0.12 0.16 -0.22 -0.09 -0.11 0.24 30 1 -0.02 -0.07 0.06 -0.12 -0.21 0.31 0.12 0.13 -0.29 34 35 36 A A A Frequencies -- 1089.6268 1106.4707 1110.0382 Red. masses -- 2.3023 1.4161 2.2369 Frc consts -- 1.6105 1.0214 1.6239 IR Inten -- 5.6317 1.9689 0.7349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.05 -0.01 0.04 -0.04 0.01 -0.01 2 6 0.02 -0.02 -0.01 -0.07 0.03 0.02 0.02 0.00 0.01 3 6 0.03 -0.01 0.02 -0.09 0.01 0.00 0.06 -0.01 0.03 4 6 0.03 0.03 -0.01 -0.03 -0.04 -0.01 0.02 0.00 0.01 5 1 -0.06 0.05 0.06 0.03 -0.10 0.03 -0.03 0.10 0.01 6 1 -0.02 0.00 0.05 -0.02 -0.01 -0.11 -0.05 -0.04 -0.01 7 6 -0.03 -0.01 0.02 0.07 0.03 -0.04 -0.02 -0.01 -0.01 8 1 -0.15 0.01 -0.07 0.44 -0.10 0.23 -0.04 0.00 -0.02 9 1 0.07 -0.04 0.04 -0.18 0.13 -0.13 -0.03 -0.01 0.00 10 6 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.03 0.00 -0.05 -0.03 0.00 0.13 -0.01 12 1 -0.05 0.06 -0.04 0.07 -0.26 0.07 -0.02 -0.07 0.00 13 6 -0.01 0.01 0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 14 1 -0.06 -0.04 -0.03 0.25 0.14 0.07 -0.13 -0.06 -0.02 15 1 0.01 0.07 0.01 -0.20 -0.17 -0.06 0.00 0.02 0.00 16 6 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 17 1 -0.05 0.03 -0.01 0.27 -0.18 0.09 0.06 -0.03 0.02 18 1 0.04 0.02 0.01 -0.23 0.16 -0.08 -0.08 0.08 -0.03 19 6 -0.13 0.02 0.04 0.01 0.06 0.01 0.01 -0.01 -0.11 20 1 0.30 0.02 -0.24 0.09 0.05 -0.04 0.14 -0.04 -0.15 21 1 -0.13 0.01 0.19 0.04 0.07 0.04 -0.38 -0.19 0.41 22 6 0.09 -0.15 -0.08 0.01 -0.01 0.01 0.05 0.07 0.18 23 1 -0.27 0.02 0.14 -0.04 -0.03 -0.03 -0.12 -0.02 0.03 24 1 0.14 0.04 -0.20 0.05 0.00 -0.09 0.12 0.14 -0.05 25 6 -0.05 0.18 0.03 -0.02 0.02 -0.02 -0.13 -0.13 -0.08 26 1 0.13 0.21 -0.14 0.04 0.07 -0.05 0.06 0.03 -0.19 27 1 -0.01 -0.33 0.20 0.01 0.00 0.03 0.02 -0.05 0.11 28 6 0.04 -0.09 0.08 0.00 -0.03 -0.01 0.08 0.07 -0.02 29 1 -0.08 -0.17 0.06 -0.06 -0.11 0.16 -0.25 -0.31 0.34 30 1 0.08 0.32 -0.29 0.11 0.09 -0.27 0.02 0.18 -0.06 37 38 39 A A A Frequencies -- 1116.5981 1126.9013 1154.2621 Red. masses -- 1.5062 1.2736 1.1542 Frc consts -- 1.1065 0.9530 0.9060 IR Inten -- 5.2561 3.2841 0.1121 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.06 0.02 -0.01 0.03 0.00 -0.01 -0.01 2 6 -0.02 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 0.00 3 6 -0.09 0.02 -0.07 -0.04 0.00 -0.01 0.01 0.00 0.00 4 6 -0.05 -0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 5 1 0.04 -0.07 0.03 0.02 -0.03 0.02 -0.09 0.16 0.14 6 1 0.17 0.14 0.11 -0.05 -0.01 0.01 0.02 0.01 0.00 7 6 0.03 -0.01 0.05 0.03 0.03 -0.04 -0.01 0.00 0.00 8 1 -0.14 0.07 -0.07 -0.10 0.18 -0.12 -0.01 -0.01 0.00 9 1 0.18 -0.05 0.07 0.41 -0.20 0.23 -0.03 0.01 -0.01 10 6 -0.01 0.04 0.00 -0.03 -0.04 0.02 0.00 0.00 0.00 11 1 -0.01 -0.27 0.01 0.00 0.44 -0.15 0.00 0.01 0.00 12 1 0.04 0.35 -0.04 0.06 -0.31 0.09 -0.01 0.02 -0.01 13 6 0.03 -0.03 0.00 0.06 0.03 -0.01 -0.01 0.00 0.00 14 1 0.20 0.06 0.02 -0.29 -0.15 -0.04 -0.04 -0.02 -0.01 15 1 0.12 0.02 0.03 0.34 0.14 0.09 0.01 0.01 0.00 16 6 -0.03 -0.02 0.03 -0.08 -0.01 0.03 0.01 0.00 0.00 17 1 -0.31 0.19 -0.12 0.14 -0.11 0.06 0.01 -0.01 0.01 18 1 0.34 -0.30 0.12 -0.12 -0.04 0.00 0.00 0.00 0.00 19 6 0.03 0.06 0.00 0.01 0.03 0.01 0.06 -0.02 0.01 20 1 0.13 0.13 -0.07 0.02 0.02 0.00 -0.09 0.04 0.09 21 1 0.03 0.05 0.07 0.04 0.04 -0.02 0.09 0.00 -0.12 22 6 0.01 0.02 0.04 0.00 0.00 0.00 -0.06 0.02 0.01 23 1 0.00 -0.04 -0.05 0.02 -0.03 -0.04 0.17 -0.19 -0.33 24 1 0.05 0.02 -0.08 0.01 0.00 -0.02 -0.18 0.21 0.38 25 6 -0.02 -0.02 -0.03 0.00 0.01 0.00 -0.02 0.02 -0.03 26 1 0.04 0.05 -0.05 0.01 0.02 -0.01 0.12 0.50 0.02 27 1 0.02 0.07 0.01 0.01 0.04 0.00 -0.11 -0.42 -0.02 28 6 0.00 -0.02 -0.03 -0.01 -0.02 -0.01 0.03 -0.03 0.01 29 1 -0.08 -0.12 0.16 0.00 -0.01 0.02 -0.04 -0.09 0.02 30 1 0.11 0.04 -0.25 0.04 0.00 -0.10 0.02 0.10 -0.08 40 41 42 A A A Frequencies -- 1158.4040 1166.2254 1177.6017 Red. masses -- 1.1461 1.1799 1.3706 Frc consts -- 0.9061 0.9455 1.1198 IR Inten -- 0.5269 1.2246 0.6305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.04 2 6 -0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.01 0.02 0.01 3 6 -0.01 0.00 -0.01 0.02 -0.04 0.01 0.01 -0.02 -0.01 4 6 0.00 0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.00 5 1 0.03 -0.03 -0.04 -0.01 0.00 -0.02 -0.09 0.14 0.17 6 1 -0.03 -0.01 -0.01 -0.34 -0.18 -0.05 -0.03 -0.01 -0.02 7 6 0.01 0.01 0.00 0.03 0.01 -0.04 0.01 0.00 0.01 8 1 -0.01 0.02 -0.01 -0.09 0.15 -0.10 0.30 -0.18 0.20 9 1 0.05 -0.02 0.03 0.26 -0.17 0.21 0.00 0.02 -0.03 10 6 0.00 0.00 0.01 -0.01 -0.02 0.06 0.01 -0.02 -0.08 11 1 0.00 -0.01 -0.01 0.00 0.08 -0.01 0.01 0.38 0.01 12 1 0.02 -0.02 0.02 0.09 -0.22 0.12 -0.12 -0.28 -0.06 13 6 0.01 0.00 0.00 0.00 0.01 0.02 -0.08 0.04 0.09 14 1 0.06 0.03 0.02 0.38 0.25 0.12 -0.16 -0.12 -0.07 15 1 -0.01 -0.01 0.00 -0.34 -0.15 -0.08 -0.17 0.15 0.01 16 6 -0.01 0.00 0.00 0.00 0.04 -0.05 0.06 0.00 -0.03 17 1 -0.03 0.02 -0.01 -0.33 0.21 -0.11 -0.18 0.07 0.00 18 1 -0.01 0.00 0.00 0.10 0.05 0.00 0.51 -0.23 0.13 19 6 0.01 0.02 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 20 1 0.02 0.01 -0.03 0.00 0.02 0.00 0.02 0.05 -0.01 21 1 0.12 0.09 -0.05 0.00 -0.02 0.00 0.01 0.01 0.01 22 6 -0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.14 0.33 0.49 0.02 -0.05 -0.07 0.01 0.03 0.03 24 1 0.03 -0.25 -0.25 -0.02 0.05 0.07 0.02 -0.05 -0.08 25 6 0.03 -0.06 0.02 -0.01 0.01 0.00 0.01 -0.01 0.01 26 1 0.05 0.28 0.13 -0.01 -0.02 -0.01 0.02 0.04 0.01 27 1 -0.16 -0.54 -0.10 0.01 0.01 0.01 0.00 0.06 -0.02 28 6 0.03 0.02 -0.01 0.00 0.01 0.02 -0.01 -0.02 -0.04 29 1 0.04 0.03 -0.13 -0.01 -0.01 0.06 0.01 0.01 -0.07 30 1 0.01 0.01 0.01 -0.03 0.01 0.06 0.04 -0.03 -0.12 43 44 45 A A A Frequencies -- 1183.7431 1198.6090 1213.1736 Red. masses -- 1.5530 1.4274 1.5096 Frc consts -- 1.2822 1.2082 1.3090 IR Inten -- 0.8259 1.0922 1.5017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.13 0.01 -0.01 -0.02 0.00 -0.01 -0.05 2 6 0.03 0.00 0.00 0.03 0.00 -0.01 -0.04 0.01 -0.02 3 6 0.05 0.01 0.03 -0.04 0.04 -0.02 0.01 -0.04 0.03 4 6 -0.01 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.06 0.00 5 1 -0.21 0.39 0.44 0.04 -0.10 -0.08 -0.12 0.12 0.13 6 1 -0.02 -0.02 0.01 0.39 0.20 0.06 -0.11 -0.04 -0.02 7 6 -0.02 0.00 -0.02 0.00 0.01 -0.04 0.03 -0.05 0.05 8 1 -0.22 0.12 -0.15 -0.35 0.28 -0.26 0.21 -0.04 0.17 9 1 -0.05 -0.02 0.03 -0.09 0.04 -0.03 0.33 -0.17 0.18 10 6 0.00 0.01 0.05 0.01 0.03 0.08 0.01 0.11 0.01 11 1 0.00 -0.07 0.01 0.01 0.16 -0.01 0.01 0.27 -0.05 12 1 0.04 0.03 0.05 0.03 -0.23 0.12 0.06 0.49 -0.04 13 6 -0.01 -0.02 -0.03 -0.10 -0.03 -0.01 -0.04 -0.07 -0.06 14 1 0.04 0.06 0.04 -0.12 -0.05 0.00 -0.22 -0.13 -0.05 15 1 -0.10 -0.13 -0.04 -0.35 -0.23 -0.07 -0.23 -0.20 -0.10 16 6 0.02 0.00 0.00 0.10 -0.03 0.00 0.04 0.02 0.00 17 1 0.06 -0.02 0.01 0.23 -0.16 0.10 0.12 -0.05 0.02 18 1 -0.16 0.10 -0.05 0.22 -0.14 0.04 -0.14 0.05 -0.06 19 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.05 -0.01 20 1 -0.08 -0.04 0.04 0.04 0.04 -0.02 -0.08 -0.02 0.06 21 1 -0.12 -0.07 0.07 0.06 0.05 -0.01 -0.03 0.03 0.09 22 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 23 1 0.02 0.05 0.04 0.00 0.00 0.00 0.01 -0.05 -0.07 24 1 0.04 -0.11 -0.13 0.01 0.00 -0.02 0.06 -0.13 -0.20 25 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.02 0.02 0.01 26 1 0.05 0.11 0.01 -0.01 -0.02 0.00 0.00 0.02 0.04 27 1 0.03 0.18 -0.02 -0.01 -0.03 0.00 0.00 0.01 -0.02 28 6 -0.03 -0.06 -0.12 0.00 0.01 0.02 -0.02 0.01 0.02 29 1 0.05 0.05 -0.29 -0.01 -0.01 0.07 0.02 0.04 0.11 30 1 0.14 -0.04 -0.39 -0.02 0.00 0.07 -0.04 0.00 0.07 46 47 48 A A A Frequencies -- 1218.8559 1223.2227 1231.6052 Red. masses -- 1.3059 1.2080 1.3975 Frc consts -- 1.1430 1.0650 1.2490 IR Inten -- 3.6403 4.6983 1.1729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.02 0.04 -0.03 0.04 0.10 2 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 3 6 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.03 -0.01 -0.01 4 6 0.00 0.00 -0.02 0.01 0.06 -0.01 0.02 0.11 0.00 5 1 -0.01 0.06 0.04 0.10 -0.12 -0.10 0.27 -0.38 -0.36 6 1 -0.04 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 7 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.02 -0.02 0.02 0.11 -0.01 0.08 0.09 0.00 0.06 9 1 0.03 -0.02 0.03 0.15 -0.06 0.06 0.12 -0.04 0.03 10 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.01 11 1 0.00 0.03 -0.01 0.01 0.10 -0.01 0.00 0.07 -0.01 12 1 0.00 0.07 -0.01 0.03 0.19 -0.01 0.03 0.15 -0.01 13 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 -0.01 0.00 14 1 -0.04 -0.02 0.00 -0.08 -0.05 -0.02 -0.04 -0.04 -0.02 15 1 -0.02 -0.02 -0.01 -0.14 -0.11 -0.04 -0.16 -0.11 -0.04 16 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 17 1 0.00 -0.01 0.03 0.09 -0.05 0.02 0.12 -0.05 0.01 18 1 -0.09 0.02 -0.04 0.02 -0.03 0.00 0.16 -0.07 0.05 19 6 -0.07 -0.04 0.06 -0.02 -0.06 0.01 0.01 -0.04 -0.01 20 1 0.33 0.05 -0.21 0.21 0.08 -0.15 -0.20 -0.11 0.13 21 1 0.30 0.14 -0.36 0.13 0.03 -0.16 -0.31 -0.20 0.11 22 6 0.02 0.01 -0.05 0.02 0.02 0.03 -0.01 -0.02 -0.04 23 1 0.03 0.11 0.14 -0.05 0.10 0.16 0.02 -0.03 -0.07 24 1 -0.04 0.08 0.09 -0.11 0.27 0.41 -0.01 -0.08 -0.06 25 6 -0.03 -0.03 0.02 -0.03 -0.03 -0.03 0.00 0.01 0.02 26 1 0.07 0.26 0.03 -0.09 -0.35 -0.09 0.15 0.39 0.01 27 1 0.07 0.21 0.08 -0.04 -0.15 0.00 0.02 0.11 0.00 28 6 0.03 0.03 -0.09 0.00 -0.01 0.01 0.05 -0.04 -0.04 29 1 -0.22 -0.28 0.32 0.07 0.10 -0.32 -0.06 -0.13 -0.07 30 1 -0.06 -0.26 0.27 0.11 0.12 -0.29 -0.01 -0.08 0.10 49 50 51 A A A Frequencies -- 1260.7084 1266.0037 1268.3458 Red. masses -- 1.7373 1.1280 1.1787 Frc consts -- 1.6268 1.0652 1.1172 IR Inten -- 2.7744 59.4888 2.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 -0.08 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 3 6 0.00 -0.04 0.02 0.00 0.01 0.00 0.00 0.01 0.00 4 6 0.00 0.03 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 5 1 0.07 -0.12 -0.10 -0.04 0.07 0.06 -0.03 0.06 0.04 6 1 0.11 0.08 0.01 0.01 0.01 0.00 -0.02 -0.02 0.00 7 6 0.05 -0.08 0.04 -0.05 -0.02 0.00 -0.07 -0.04 0.01 8 1 0.07 0.33 0.06 0.12 0.34 0.11 0.16 0.48 0.15 9 1 0.21 0.04 -0.21 0.22 0.09 -0.30 0.30 0.14 -0.43 10 6 0.02 0.13 -0.04 0.00 -0.03 0.00 0.00 -0.04 0.02 11 1 0.00 -0.10 0.05 0.00 0.02 0.08 0.00 -0.06 -0.06 12 1 -0.03 -0.44 0.05 0.06 0.05 0.02 -0.06 0.06 -0.02 13 6 -0.10 -0.06 -0.01 0.01 0.01 0.00 0.04 0.02 0.01 14 1 0.05 0.06 0.05 -0.05 0.02 0.05 0.01 0.04 0.06 15 1 0.32 0.30 0.07 -0.08 0.00 -0.03 -0.09 0.00 -0.04 16 6 0.10 -0.01 0.03 -0.05 -0.06 0.02 -0.01 0.05 -0.03 17 1 -0.23 0.18 -0.09 0.28 0.14 -0.46 -0.12 -0.16 0.37 18 1 -0.32 0.17 -0.10 0.30 0.46 0.19 -0.09 -0.40 -0.10 19 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.03 0.01 21 1 -0.05 -0.05 0.03 0.03 0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 -0.03 -0.01 -0.02 0.03 0.03 0.05 -0.03 0.00 0.00 24 1 -0.02 -0.03 0.03 0.00 0.06 0.01 -0.01 -0.03 0.01 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.06 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 27 1 0.03 0.02 0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 28 6 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 29 1 0.00 0.00 -0.08 -0.02 -0.02 0.04 0.00 0.00 0.02 30 1 0.02 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 1275.3290 1278.6157 1285.9943 Red. masses -- 1.0936 1.1182 1.2390 Frc consts -- 1.0480 1.0771 1.2072 IR Inten -- 17.9067 4.5046 7.9864 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 5 1 0.00 -0.03 -0.01 0.02 -0.03 -0.03 -0.05 0.10 0.10 6 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.03 0.00 7 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 8 1 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 9 1 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.02 10 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 11 1 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.02 0.09 12 1 0.00 -0.03 0.00 -0.02 0.00 -0.01 0.10 -0.04 0.04 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.01 0.01 0.00 0.00 0.01 0.01 0.03 -0.04 -0.06 15 1 0.02 0.02 0.01 0.00 0.01 0.00 0.03 -0.05 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 17 1 -0.01 0.00 0.02 -0.02 0.00 0.03 0.00 -0.03 0.06 18 1 -0.03 -0.01 -0.01 -0.01 -0.03 -0.01 -0.01 -0.07 -0.01 19 6 0.00 0.02 0.01 -0.01 0.02 0.02 0.04 0.00 -0.04 20 1 0.06 -0.12 -0.02 0.07 -0.14 -0.01 -0.31 0.25 0.15 21 1 -0.07 -0.04 -0.10 -0.11 -0.06 -0.11 0.03 0.05 0.41 22 6 -0.04 -0.03 0.01 -0.05 -0.04 0.02 0.00 -0.07 -0.05 23 1 0.37 0.07 0.14 0.52 0.03 0.10 0.05 0.15 0.25 24 1 0.10 0.35 -0.17 0.16 0.41 -0.33 -0.04 0.27 0.18 25 6 -0.01 -0.01 0.06 0.01 0.00 -0.06 0.00 0.05 0.03 26 1 0.35 -0.07 -0.41 -0.29 0.00 0.30 -0.05 -0.24 -0.05 27 1 -0.31 0.08 -0.44 0.22 -0.12 0.31 -0.06 -0.17 -0.02 28 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.04 -0.05 29 1 0.08 0.06 0.07 -0.04 -0.02 -0.09 -0.26 -0.25 0.01 30 1 -0.07 0.11 0.03 0.05 -0.05 -0.04 0.11 -0.36 0.07 55 56 57 A A A Frequencies -- 1289.2617 1293.2923 1296.7502 Red. masses -- 1.0976 1.2660 1.1181 Frc consts -- 1.0749 1.2476 1.1077 IR Inten -- 23.4832 5.1934 73.1371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 -0.01 0.00 5 1 0.00 0.01 0.00 -0.03 0.07 0.05 -0.02 0.05 0.04 6 1 0.00 0.00 0.00 0.05 0.04 0.01 0.00 0.01 0.00 7 6 -0.01 -0.01 0.00 0.04 -0.01 0.02 0.01 0.00 0.00 8 1 0.01 0.07 0.01 -0.08 -0.01 -0.07 0.01 0.01 0.00 9 1 0.03 0.02 -0.06 -0.09 0.02 0.00 0.01 0.00 0.00 10 6 -0.03 -0.01 -0.05 -0.06 0.04 -0.06 0.02 0.01 0.02 11 1 -0.04 0.08 0.45 -0.06 -0.08 0.42 0.02 -0.02 -0.16 12 1 0.44 0.01 0.13 0.45 -0.10 0.14 -0.17 -0.03 -0.04 13 6 -0.04 0.05 0.02 0.07 -0.05 0.00 -0.02 0.01 0.00 14 1 0.22 -0.19 -0.42 -0.27 0.06 0.30 0.09 -0.03 -0.11 15 1 0.21 -0.43 0.18 -0.26 0.33 -0.18 0.07 -0.10 0.06 16 6 0.00 0.01 0.00 -0.04 0.03 -0.02 -0.01 0.00 0.00 17 1 -0.03 -0.01 0.04 0.07 -0.06 0.06 0.02 0.01 -0.03 18 1 -0.03 -0.04 -0.01 0.08 -0.10 0.01 0.04 0.02 0.02 19 6 -0.01 0.00 0.01 0.01 0.02 0.01 0.02 0.06 0.02 20 1 0.05 -0.06 -0.02 0.07 -0.23 -0.01 0.15 -0.44 -0.02 21 1 -0.02 -0.02 -0.07 -0.12 -0.08 -0.17 -0.27 -0.17 -0.33 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 1 0.00 -0.02 -0.03 -0.06 0.00 0.00 -0.15 -0.05 -0.07 24 1 0.01 -0.03 -0.03 -0.02 -0.04 0.04 -0.03 -0.12 0.07 25 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.02 0.04 0.01 26 1 0.00 0.03 0.02 -0.01 -0.02 0.01 0.02 -0.14 -0.08 27 1 0.02 0.02 0.01 0.00 -0.02 0.00 -0.09 -0.13 -0.10 28 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.02 29 1 0.04 0.04 0.00 -0.02 -0.02 -0.01 -0.27 -0.22 -0.20 30 1 -0.02 0.05 -0.01 0.02 -0.03 0.00 0.21 -0.36 -0.05 58 59 60 A A A Frequencies -- 1302.0529 1310.8018 1314.9431 Red. masses -- 1.3687 1.4679 1.5975 Frc consts -- 1.3672 1.4860 1.6274 IR Inten -- 3.9892 8.8425 6.9998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 2 6 0.06 0.00 0.02 -0.05 -0.03 0.00 -0.07 0.00 -0.02 3 6 0.02 0.04 0.00 -0.02 -0.04 0.01 0.03 -0.06 0.03 4 6 -0.05 -0.02 -0.03 0.01 0.01 0.01 0.02 0.02 0.00 5 1 0.08 -0.16 -0.13 -0.02 0.03 0.04 -0.02 0.01 -0.01 6 1 -0.12 -0.08 -0.01 0.54 0.27 0.07 0.31 0.17 0.04 7 6 -0.05 0.02 -0.02 -0.04 0.08 -0.05 0.05 -0.01 0.02 8 1 0.02 -0.03 0.02 0.14 -0.09 0.09 -0.03 0.05 -0.02 9 1 0.00 0.00 -0.02 0.13 -0.03 0.06 -0.01 0.02 -0.03 10 6 0.00 -0.06 -0.01 0.00 -0.11 0.02 -0.03 0.04 0.00 11 1 -0.01 0.17 0.23 0.00 0.18 0.07 -0.01 -0.24 -0.17 12 1 0.21 0.16 0.03 0.09 0.21 -0.01 -0.12 -0.15 0.00 13 6 -0.03 -0.01 -0.02 0.01 0.05 -0.01 0.12 0.08 0.04 14 1 -0.06 0.13 0.19 -0.09 0.06 0.10 -0.27 -0.26 -0.19 15 1 0.00 0.18 -0.05 -0.09 0.02 -0.05 -0.27 -0.28 -0.04 16 6 0.06 -0.04 0.02 0.07 -0.03 0.02 -0.04 0.00 -0.02 17 1 -0.10 0.04 -0.01 -0.37 0.20 -0.07 -0.18 0.09 -0.05 18 1 -0.14 0.05 -0.05 -0.28 0.13 -0.10 -0.06 0.09 -0.02 19 6 -0.02 -0.03 0.01 0.02 0.03 0.00 -0.04 -0.06 0.00 20 1 0.05 0.25 -0.07 -0.01 -0.16 0.04 0.01 0.18 -0.05 21 1 0.17 0.11 0.09 -0.15 -0.10 -0.06 0.17 0.09 0.07 22 6 -0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 0.02 0.03 23 1 0.09 -0.13 -0.21 -0.05 0.05 0.09 0.13 -0.08 -0.13 24 1 0.07 -0.10 -0.21 -0.04 0.05 0.11 0.07 -0.03 -0.19 25 6 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 26 1 0.09 -0.01 -0.09 -0.02 -0.04 0.01 0.09 0.12 -0.04 27 1 -0.08 -0.01 -0.13 0.00 -0.03 0.02 -0.01 0.13 -0.07 28 6 0.00 0.03 0.06 0.00 -0.01 -0.03 -0.01 0.02 0.07 29 1 -0.23 -0.17 -0.30 0.04 0.02 0.08 -0.10 -0.05 -0.21 30 1 0.23 -0.30 -0.12 -0.06 0.05 0.05 0.14 -0.13 -0.10 61 62 63 A A A Frequencies -- 1332.0973 1339.5113 1342.9520 Red. masses -- 1.6977 1.6865 1.8938 Frc consts -- 1.7749 1.7829 2.0123 IR Inten -- 9.6877 16.3849 9.7049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.09 0.00 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 0.01 0.00 -0.02 0.03 -0.02 -0.10 0.00 -0.03 3 6 0.02 0.02 0.00 0.01 0.01 0.00 0.01 -0.07 0.02 4 6 -0.05 0.00 -0.02 -0.05 -0.05 -0.02 0.07 0.07 0.01 5 1 0.07 -0.11 -0.06 0.04 -0.10 -0.08 -0.04 0.10 0.07 6 1 -0.15 -0.07 -0.02 -0.28 -0.11 -0.04 0.21 0.14 0.02 7 6 0.01 -0.03 0.02 0.13 -0.06 0.09 0.12 0.00 0.05 8 1 -0.07 0.06 -0.04 -0.27 0.19 -0.17 -0.13 0.09 -0.09 9 1 -0.07 0.04 -0.06 -0.33 0.22 -0.28 -0.16 0.15 -0.16 10 6 -0.02 0.02 -0.01 -0.04 -0.08 -0.01 -0.01 -0.09 0.01 11 1 -0.01 -0.09 -0.03 0.00 0.32 -0.14 0.02 0.43 -0.10 12 1 -0.02 -0.05 0.01 -0.01 0.24 -0.04 0.01 0.28 -0.05 13 6 0.05 0.05 0.02 0.02 0.05 0.00 -0.05 -0.03 -0.02 14 1 -0.23 -0.14 -0.07 -0.13 -0.04 0.00 0.30 0.19 0.08 15 1 -0.16 -0.12 -0.04 -0.09 -0.05 -0.03 0.19 0.12 0.04 16 6 0.03 -0.04 0.01 0.04 -0.04 0.01 -0.05 0.08 -0.02 17 1 -0.17 0.07 -0.02 -0.18 0.08 -0.03 0.18 -0.07 0.02 18 1 -0.10 0.06 -0.03 -0.11 0.07 -0.04 0.10 -0.05 0.03 19 6 0.00 -0.01 0.01 0.04 0.06 0.00 -0.05 -0.07 0.00 20 1 0.08 0.04 -0.05 -0.03 -0.04 0.04 0.03 0.06 -0.05 21 1 0.00 -0.01 -0.03 -0.09 -0.04 0.01 0.10 0.04 -0.01 22 6 -0.01 0.02 0.05 0.02 -0.02 -0.05 -0.02 0.03 0.05 23 1 -0.01 -0.15 -0.22 -0.08 0.13 0.19 0.10 -0.14 -0.21 24 1 0.04 -0.15 -0.12 -0.07 0.10 0.19 0.07 -0.10 -0.21 25 6 0.03 0.10 0.01 -0.02 -0.03 0.00 0.02 0.04 0.00 26 1 -0.14 -0.42 -0.02 0.03 0.14 0.02 -0.03 -0.14 -0.02 27 1 -0.11 -0.48 -0.03 0.06 0.15 0.04 -0.06 -0.16 -0.05 28 6 0.02 -0.04 -0.14 0.00 0.00 0.03 0.00 0.00 -0.03 29 1 0.08 0.00 0.24 0.00 0.02 -0.07 0.00 -0.02 0.06 30 1 -0.18 0.05 0.18 0.03 0.02 -0.05 -0.03 -0.02 0.05 64 65 66 A A A Frequencies -- 1403.4037 1625.3213 1759.0442 Red. masses -- 4.2317 9.1650 9.8015 Frc consts -- 4.9105 14.2647 17.8689 IR Inten -- 19.0684 1.0380 2.0525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.07 -0.33 0.44 0.08 0.00 0.02 0.00 2 6 0.00 0.03 -0.01 -0.01 -0.02 0.00 -0.40 -0.46 0.04 3 6 0.27 -0.15 0.14 -0.13 0.04 -0.03 0.34 0.54 -0.07 4 6 -0.23 -0.18 -0.10 0.48 -0.43 0.02 -0.03 -0.03 -0.01 5 1 0.09 -0.35 -0.25 -0.24 -0.06 -0.08 0.02 0.00 -0.03 6 1 0.45 0.23 0.06 -0.02 -0.01 0.02 0.14 -0.17 0.09 7 6 -0.05 0.01 -0.02 0.01 0.01 0.00 0.06 0.03 0.01 8 1 0.02 0.00 0.03 0.02 0.00 0.00 0.10 0.00 0.11 9 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.20 -0.08 0.01 10 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 0.03 -0.02 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 1 0.21 0.09 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.00 15 1 0.09 0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.12 0.12 -0.07 -0.01 0.00 0.00 0.00 -0.06 0.02 17 1 0.24 -0.09 0.01 -0.02 0.00 0.00 0.14 -0.11 0.14 18 1 0.15 0.03 0.06 -0.01 -0.01 -0.01 0.10 -0.10 -0.01 19 6 0.06 0.09 0.02 -0.04 0.00 -0.03 -0.01 0.00 0.00 20 1 0.07 0.15 -0.03 -0.04 -0.09 0.01 0.00 0.00 -0.02 21 1 0.05 0.06 0.03 0.27 0.12 0.00 0.00 0.01 0.00 22 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 -0.08 0.07 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 24 1 -0.04 0.03 0.13 0.00 0.00 -0.02 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 26 1 -0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.02 -0.01 0.02 -0.01 -0.04 0.01 0.00 0.00 0.00 28 6 0.01 -0.03 -0.02 0.04 -0.02 -0.01 0.00 0.00 0.00 29 1 0.02 0.01 -0.09 -0.04 0.03 -0.30 0.00 0.00 0.00 30 1 -0.02 0.03 0.00 0.00 0.02 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 2654.4375 2662.3975 2663.1304 Red. masses -- 1.0812 1.0790 1.0795 Frc consts -- 4.4885 4.5063 4.5109 IR Inten -- 15.4234 1.6010 18.6264 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 7 6 0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.05 8 1 0.00 0.00 -0.01 -0.17 -0.02 0.24 -0.33 -0.03 0.48 9 1 0.00 0.00 0.00 0.05 0.21 0.10 0.11 0.44 0.21 10 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 11 1 -0.02 0.00 0.00 0.16 0.00 0.02 0.26 -0.01 0.03 12 1 -0.01 0.00 0.03 0.06 -0.03 -0.21 0.09 -0.05 -0.31 13 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 14 1 -0.05 0.10 -0.07 0.06 -0.13 0.08 -0.01 0.01 -0.01 15 1 0.07 -0.04 -0.17 -0.08 0.05 0.20 0.00 0.00 -0.01 16 6 0.00 -0.03 -0.05 0.00 0.01 0.03 0.00 -0.01 -0.02 17 1 0.20 0.49 0.28 -0.10 -0.22 -0.12 0.07 0.16 0.09 18 1 -0.17 -0.07 0.43 0.11 0.04 -0.26 -0.07 -0.03 0.17 19 6 0.03 -0.02 0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 20 1 -0.14 -0.04 -0.23 -0.11 -0.03 -0.18 0.05 0.01 0.08 21 1 -0.21 0.37 -0.03 -0.11 0.19 -0.01 0.04 -0.07 0.01 22 6 -0.01 0.01 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 23 1 -0.01 -0.17 0.11 -0.02 -0.28 0.17 0.01 0.15 -0.09 24 1 0.21 -0.02 0.08 0.36 -0.03 0.13 -0.19 0.02 -0.07 25 6 0.01 0.00 0.00 0.03 -0.01 0.00 -0.02 0.01 0.00 26 1 -0.08 0.03 -0.08 -0.22 0.09 -0.20 0.13 -0.05 0.12 27 1 -0.07 0.01 0.05 -0.20 0.04 0.15 0.12 -0.02 -0.09 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 1 0.02 -0.02 0.00 0.09 -0.09 -0.01 -0.06 0.06 0.01 30 1 0.02 0.01 0.01 0.10 0.05 0.06 -0.07 -0.03 -0.04 70 71 72 A A A Frequencies -- 2670.0845 2676.0721 2684.0278 Red. masses -- 1.0831 1.0850 1.0898 Frc consts -- 4.5497 4.5779 4.6256 IR Inten -- 5.9407 7.8816 28.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.01 0.04 -0.01 0.00 -0.01 0.03 -0.01 0.03 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 7 6 0.00 0.00 0.01 -0.01 0.02 0.03 0.00 0.01 0.01 8 1 0.05 0.01 -0.07 0.15 0.02 -0.21 0.07 0.01 -0.10 9 1 -0.02 -0.07 -0.03 -0.06 -0.24 -0.11 -0.03 -0.13 -0.06 10 6 0.00 0.00 0.00 -0.03 0.01 0.02 -0.03 0.00 0.02 11 1 0.03 0.00 0.00 0.31 -0.01 0.03 0.29 -0.01 0.03 12 1 0.01 -0.01 -0.04 0.10 -0.05 -0.34 0.07 -0.04 -0.25 13 6 0.00 0.01 -0.02 0.00 0.02 -0.05 0.00 -0.01 0.01 14 1 0.06 -0.13 0.09 0.16 -0.35 0.24 -0.05 0.11 -0.08 15 1 -0.07 0.04 0.18 -0.18 0.10 0.45 0.04 -0.03 -0.10 16 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.03 -0.07 -0.03 0.09 0.22 0.13 0.01 0.01 0.00 18 1 0.06 0.02 -0.16 -0.06 -0.03 0.15 -0.04 -0.01 0.11 19 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.03 0.02 -0.02 20 1 -0.17 -0.05 -0.28 0.03 0.01 0.06 0.14 0.04 0.25 21 1 -0.21 0.35 -0.02 0.02 -0.03 0.00 0.19 -0.33 0.02 22 6 0.00 0.01 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.03 23 1 0.00 -0.08 0.05 0.01 0.12 -0.08 -0.02 -0.34 0.21 24 1 0.05 0.00 0.02 -0.13 0.01 -0.05 0.38 -0.03 0.14 25 6 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.32 -0.12 0.30 -0.05 0.02 -0.05 0.00 0.01 0.00 27 1 0.33 -0.07 -0.25 -0.07 0.01 0.05 0.03 -0.01 -0.02 28 6 0.03 -0.01 0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 29 1 -0.21 0.22 0.04 0.07 -0.08 -0.01 -0.21 0.22 0.04 30 1 -0.25 -0.13 -0.16 0.09 0.04 0.05 -0.25 -0.13 -0.16 73 74 75 A A A Frequencies -- 2686.0368 2692.9730 2731.0535 Red. masses -- 1.0895 1.0927 1.0490 Frc consts -- 4.6313 4.6688 4.6098 IR Inten -- 68.9480 67.7045 45.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.01 -0.02 0.09 -0.02 0.08 0.03 -0.01 0.03 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.01 7 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.01 -0.13 0.01 0.00 -0.01 -0.03 0.00 0.05 9 1 -0.04 -0.19 -0.09 0.00 -0.01 -0.01 -0.01 -0.06 -0.03 10 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.47 -0.01 0.04 0.04 0.00 0.00 -0.04 0.00 0.00 12 1 0.10 -0.06 -0.36 0.01 0.00 -0.02 0.01 0.00 -0.02 13 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 14 1 -0.15 0.34 -0.23 -0.02 0.04 -0.03 0.04 -0.09 0.07 15 1 0.13 -0.08 -0.31 0.01 -0.01 -0.03 0.00 0.00 -0.01 16 6 0.00 0.01 0.02 0.00 0.00 0.01 0.03 0.04 -0.03 17 1 -0.07 -0.16 -0.09 -0.02 -0.03 -0.02 -0.18 -0.45 -0.30 18 1 0.05 0.02 -0.11 0.02 0.01 -0.05 -0.24 -0.06 0.66 19 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 0.02 20 1 -0.09 -0.03 -0.16 -0.06 -0.02 -0.10 -0.18 -0.03 -0.29 21 1 -0.10 0.17 -0.01 -0.08 0.13 -0.01 0.08 -0.14 0.02 22 6 0.01 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 23 1 0.01 0.12 -0.08 0.01 0.26 -0.16 0.00 0.04 -0.03 24 1 -0.15 0.01 -0.05 -0.22 0.01 -0.08 0.02 0.00 0.01 25 6 -0.01 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 26 1 0.04 -0.02 0.04 -0.27 0.11 -0.26 -0.02 0.01 -0.01 27 1 0.03 0.00 -0.02 -0.35 0.07 0.26 0.03 -0.01 -0.02 28 6 -0.02 0.00 -0.01 0.05 -0.01 0.01 0.00 0.00 0.00 29 1 0.12 -0.13 -0.02 -0.30 0.32 0.05 0.01 -0.01 0.00 30 1 0.15 0.08 0.09 -0.38 -0.19 -0.24 -0.01 0.00 0.00 76 77 78 A A A Frequencies -- 2737.7245 2738.6695 2739.0869 Red. masses -- 1.0487 1.0478 1.0485 Frc consts -- 4.6309 4.6302 4.6350 IR Inten -- 35.4406 28.0181 21.3488 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 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.02 -0.03 0.01 -0.02 -0.06 0.01 -0.05 6 1 0.06 -0.14 0.06 0.04 -0.08 0.04 0.00 0.00 0.00 7 6 -0.03 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.36 0.00 -0.54 0.06 0.00 -0.08 -0.03 0.00 0.04 9 1 0.12 0.61 0.33 0.02 0.09 0.05 -0.01 -0.05 -0.03 10 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 -0.02 -0.01 -0.03 -0.02 0.02 0.04 0.03 18 1 -0.02 0.00 0.05 -0.02 0.00 0.05 0.02 0.01 -0.05 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.02 0.00 -0.04 0.01 0.00 0.01 -0.02 0.00 -0.02 21 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 0.01 23 1 0.00 0.06 -0.04 0.00 -0.06 0.03 -0.01 0.59 -0.38 24 1 0.05 -0.01 0.02 0.02 0.00 0.01 0.63 -0.09 0.26 25 6 0.00 0.00 0.01 0.01 0.01 -0.06 -0.01 -0.01 -0.01 26 1 -0.08 0.03 -0.06 0.50 -0.19 0.41 0.05 -0.02 0.05 27 1 0.10 -0.02 -0.06 -0.58 0.12 0.38 0.00 0.00 -0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.03 0.03 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 79 80 81 A A A Frequencies -- 2743.8572 2745.0036 2745.8533 Red. masses -- 1.0449 1.0533 1.0642 Frc consts -- 4.6348 4.6762 4.7273 IR Inten -- 31.9634 36.9201 72.2631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 -0.21 0.04 -0.18 0.15 -0.03 0.13 6 1 0.03 -0.07 0.03 0.15 -0.34 0.16 -0.28 0.65 -0.31 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.02 0.00 0.03 0.00 0.00 0.01 0.04 0.00 -0.06 9 1 0.00 -0.01 0.00 -0.01 -0.03 -0.02 0.02 0.10 0.05 10 6 -0.02 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.48 -0.01 0.02 -0.13 0.00 0.00 0.06 0.00 0.00 12 1 -0.14 0.06 0.37 0.04 -0.02 -0.12 -0.02 0.01 0.06 13 6 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.18 -0.43 0.33 0.01 -0.02 0.02 0.00 0.01 -0.01 15 1 0.17 -0.08 -0.47 0.01 0.00 -0.02 -0.01 0.01 0.03 16 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 17 1 -0.01 -0.01 -0.01 -0.08 -0.18 -0.12 -0.06 -0.14 -0.09 18 1 0.01 0.00 -0.03 -0.06 -0.01 0.17 -0.05 -0.01 0.15 19 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 -0.02 20 1 0.03 0.01 0.05 0.30 0.05 0.48 0.20 0.03 0.32 21 1 -0.03 0.04 -0.01 -0.26 0.41 -0.06 -0.17 0.27 -0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.04 -0.03 24 1 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.01 0.00 0.01 -0.04 0.02 -0.04 0.03 -0.01 0.03 27 1 -0.01 0.00 0.01 0.04 -0.01 -0.02 -0.02 0.01 0.01 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 29 1 0.01 -0.01 0.00 -0.15 0.14 0.02 0.10 -0.09 -0.01 30 1 0.00 0.00 0.00 0.11 0.04 0.06 -0.06 -0.02 -0.03 82 83 84 A A A Frequencies -- 2747.9628 2751.4069 2758.2017 Red. masses -- 1.0543 1.0542 1.0666 Frc consts -- 4.6909 4.7022 4.7809 IR Inten -- 31.3726 71.7876 82.4692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.05 0.01 -0.04 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.01 -0.05 0.32 -0.07 0.28 0.60 -0.13 0.52 6 1 0.05 -0.11 0.05 0.14 -0.32 0.15 0.05 -0.12 0.06 7 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 0.00 0.08 -0.03 0.00 0.04 -0.01 0.00 0.02 9 1 -0.01 -0.04 -0.02 -0.01 -0.07 -0.04 0.00 -0.02 -0.01 10 6 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.48 -0.02 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 12 1 -0.18 0.09 0.52 0.01 0.00 -0.02 0.00 0.00 0.00 13 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.13 0.30 -0.23 -0.01 0.03 -0.02 0.00 0.01 -0.01 15 1 -0.17 0.08 0.45 -0.01 0.01 0.03 0.00 0.00 0.01 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 18 1 -0.04 -0.01 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 1 0.02 0.00 0.03 0.08 0.01 0.13 0.03 0.01 0.05 21 1 -0.02 0.03 0.00 -0.06 0.09 -0.01 -0.01 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 0.01 -0.01 24 1 0.00 0.00 0.00 0.06 -0.01 0.02 0.03 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.02 27 1 0.00 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.04 0.02 -0.01 -0.03 -0.02 29 1 -0.03 0.03 0.00 0.44 -0.42 -0.05 -0.24 0.23 0.02 30 1 0.03 0.01 0.01 -0.41 -0.17 -0.23 0.37 0.16 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1003.757362933.636023291.07894 X 1.00000 0.00268 -0.00089 Y -0.00267 0.99993 0.01185 Z 0.00092 -0.01185 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08629 0.02952 0.02632 Rotational constants (GHZ): 1.79799 0.61519 0.54837 Zero-point vibrational energy 663948.1 (Joules/Mol) 158.68740 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.34 83.71 133.91 182.97 223.64 (Kelvin) 299.49 337.69 366.05 480.46 597.29 616.01 656.64 703.09 742.27 792.14 901.22 941.87 1110.62 1144.07 1161.52 1179.28 1249.01 1281.24 1298.21 1336.21 1343.20 1352.26 1397.63 1456.24 1466.16 1483.21 1524.80 1534.72 1567.73 1591.96 1597.10 1606.53 1621.36 1660.72 1666.68 1677.94 1694.30 1703.14 1724.53 1745.48 1753.66 1759.94 1772.00 1813.88 1821.49 1824.86 1834.91 1839.64 1850.26 1854.96 1860.76 1865.73 1873.36 1885.95 1891.91 1916.59 1927.26 1932.21 2019.18 2338.47 2530.87 3819.14 3830.59 3831.65 3841.65 3850.27 3861.71 3864.60 3874.58 3929.37 3938.97 3940.33 3940.93 3947.79 3949.44 3950.67 3953.70 3958.66 3968.43 Zero-point correction= 0.252884 (Hartree/Particle) Thermal correction to Energy= 0.264433 Thermal correction to Enthalpy= 0.265377 Thermal correction to Gibbs Free Energy= 0.214905 Sum of electronic and zero-point Energies= 0.319855 Sum of electronic and thermal Energies= 0.331404 Sum of electronic and thermal Enthalpies= 0.332348 Sum of electronic and thermal Free Energies= 0.281875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 165.934 45.933 106.228 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.650 Vibrational 164.157 39.972 34.419 Vibration 1 0.594 1.982 5.373 Vibration 2 0.596 1.974 4.518 Vibration 3 0.602 1.954 3.595 Vibration 4 0.611 1.926 2.988 Vibration 5 0.620 1.897 2.605 Vibration 6 0.641 1.828 2.060 Vibration 7 0.655 1.788 1.843 Vibration 8 0.665 1.755 1.700 Vibration 9 0.715 1.608 1.241 Vibration 10 0.779 1.437 0.909 Vibration 11 0.790 1.409 0.865 Vibration 12 0.815 1.347 0.777 Vibration 13 0.845 1.275 0.687 Vibration 14 0.871 1.215 0.620 Vibration 15 0.906 1.138 0.543 Q Log10(Q) Ln(Q) Total Bot 0.141542D-98 -98.849114 -227.608495 Total V=0 0.294725D+18 17.469418 40.224820 Vib (Bot) 0.156516-112 -112.805440 -259.744126 Vib (Bot) 1 0.547909D+01 0.738709 1.700940 Vib (Bot) 2 0.355022D+01 0.550255 1.267010 Vib (Bot) 3 0.220796D+01 0.343991 0.792069 Vib (Bot) 4 0.160418D+01 0.205252 0.472610 Vib (Bot) 5 0.130245D+01 0.114760 0.264244 Vib (Bot) 6 0.954874D+00 -0.020054 -0.046176 Vib (Bot) 7 0.837422D+00 -0.077055 -0.177427 Vib (Bot) 8 0.765510D+00 -0.116049 -0.267212 Vib (Bot) 9 0.558163D+00 -0.253239 -0.583103 Vib (Bot) 10 0.424537D+00 -0.372084 -0.856756 Vib (Bot) 11 0.407541D+00 -0.389828 -0.897613 Vib (Bot) 12 0.373798D+00 -0.427363 -0.984040 Vib (Bot) 13 0.339695D+00 -0.468911 -1.079708 Vib (Bot) 14 0.314050D+00 -0.503001 -1.158203 Vib (Bot) 15 0.284883D+00 -0.545334 -1.255678 Vib (V=0) 0.325905D+04 3.513091 8.089190 Vib (V=0) 1 0.600186D+01 0.778286 1.792069 Vib (V=0) 2 0.408526D+01 0.611219 1.407385 Vib (V=0) 3 0.276387D+01 0.441517 1.016630 Vib (V=0) 4 0.218029D+01 0.338515 0.779459 Vib (V=0) 5 0.189512D+01 0.277637 0.639283 Vib (V=0) 6 0.157786D+01 0.198069 0.456070 Vib (V=0) 7 0.147533D+01 0.168890 0.388884 Vib (V=0) 8 0.141433D+01 0.150552 0.346659 Vib (V=0) 9 0.124936D+01 0.096689 0.222635 Vib (V=0) 10 0.115592D+01 0.062928 0.144897 Vib (V=0) 11 0.114505D+01 0.058825 0.135449 Vib (V=0) 12 0.112428D+01 0.050874 0.117142 Vib (V=0) 13 0.110448D+01 0.043157 0.099372 Vib (V=0) 14 0.109045D+01 0.037604 0.086587 Vib (V=0) 15 0.107546D+01 0.031596 0.072752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.111438D+07 6.047033 13.923808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006259 0.000004478 -0.000004033 2 6 -0.000000019 -0.000000939 0.000003021 3 6 0.000020501 -0.000003116 -0.000012940 4 6 -0.000026748 0.000001086 0.000005819 5 1 -0.000005169 0.000000371 0.000002767 6 1 0.000001458 -0.000000495 0.000003417 7 6 0.000004191 -0.000003465 -0.000002855 8 1 0.000000033 0.000000890 -0.000003712 9 1 -0.000000927 -0.000002228 0.000000431 10 6 -0.000006096 0.000001169 0.000002903 11 1 -0.000003277 0.000000995 -0.000001819 12 1 0.000003232 -0.000001900 0.000006919 13 6 0.000003965 0.000003176 -0.000008920 14 1 -0.000000933 0.000003886 0.000005231 15 1 0.000001732 -0.000000757 0.000003030 16 6 -0.000000678 -0.000003065 0.000006774 17 1 0.000001039 0.000003906 -0.000001427 18 1 -0.000003554 -0.000001127 -0.000007017 19 6 0.000000208 -0.000009361 0.000009769 20 1 0.000000361 0.000002258 -0.000005704 21 1 0.000001640 -0.000002229 -0.000001770 22 6 0.000006458 0.000001580 0.000003407 23 1 -0.000000034 -0.000000091 0.000000728 24 1 -0.000002565 -0.000000658 0.000000566 25 6 0.000010826 -0.000001840 -0.000006555 26 1 -0.000004363 0.000002004 0.000003996 27 1 -0.000005258 0.000001502 0.000000916 28 6 -0.000001598 0.000002791 0.000001222 29 1 0.000000592 0.000001163 -0.000003074 30 1 -0.000001277 0.000000016 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026748 RMS 0.000005289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021707 RMS 0.000002730 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 --- 0.00099 0.00110 0.00265 0.00305 0.00390 Eigenvalues --- 0.00648 0.01219 0.01445 0.01565 0.01634 Eigenvalues --- 0.02173 0.02590 0.02669 0.03005 0.03015 Eigenvalues --- 0.03029 0.03093 0.03241 0.03368 0.03401 Eigenvalues --- 0.03491 0.03557 0.03826 0.03929 0.04519 Eigenvalues --- 0.04841 0.05484 0.05590 0.05736 0.05953 Eigenvalues --- 0.06177 0.06250 0.06614 0.06823 0.06946 Eigenvalues --- 0.07395 0.07675 0.07701 0.07814 0.08666 Eigenvalues --- 0.09281 0.09513 0.09589 0.10024 0.10535 Eigenvalues --- 0.11205 0.13491 0.14567 0.15232 0.15332 Eigenvalues --- 0.15877 0.18102 0.21229 0.23527 0.23708 Eigenvalues --- 0.24418 0.24963 0.25294 0.25323 0.25332 Eigenvalues --- 0.25344 0.25414 0.25460 0.25488 0.25617 Eigenvalues --- 0.26081 0.26233 0.27150 0.27203 0.27514 Eigenvalues --- 0.27600 0.28992 0.31003 0.32117 0.32629 Eigenvalues --- 0.35268 0.36531 0.37612 0.40136 0.41152 Eigenvalues --- 0.43643 0.44907 0.59843 0.70224 Angle between quadratic step and forces= 72.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089133 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60020 0.00000 0.00000 0.00002 0.00002 2.60023 R2 2.05004 -0.00001 0.00000 -0.00001 -0.00001 2.05002 R3 2.81242 0.00000 0.00000 0.00000 0.00000 2.81242 R4 2.54981 0.00000 0.00000 0.00002 0.00002 2.54982 R5 2.05936 0.00000 0.00000 0.00000 0.00000 2.05936 R6 2.82970 0.00000 0.00000 -0.00001 -0.00001 2.82969 R7 2.75925 -0.00002 0.00000 -0.00010 -0.00010 2.75916 R8 2.84946 0.00000 0.00000 0.00002 0.00002 2.84948 R9 2.83847 0.00000 0.00000 0.00004 0.00004 2.83850 R10 2.09993 0.00000 0.00000 0.00002 0.00002 2.09994 R11 2.09472 0.00000 0.00000 0.00001 0.00001 2.09473 R12 2.90296 0.00001 0.00000 0.00002 0.00002 2.90299 R13 2.08754 0.00000 0.00000 0.00001 0.00001 2.08755 R14 2.09161 0.00001 0.00000 0.00002 0.00002 2.09164 R15 2.89817 0.00001 0.00000 0.00002 0.00002 2.89819 R16 2.08791 0.00001 0.00000 0.00003 0.00003 2.08794 R17 2.09259 0.00000 0.00000 -0.00002 -0.00002 2.09257 R18 2.90122 0.00000 0.00000 -0.00001 -0.00001 2.90121 R19 2.09696 0.00000 0.00000 0.00001 0.00001 2.09697 R20 2.09791 -0.00001 0.00000 -0.00003 -0.00003 2.09789 R21 2.08402 0.00001 0.00000 0.00003 0.00003 2.08405 R22 2.08380 0.00000 0.00000 -0.00002 -0.00002 2.08378 R23 2.98157 0.00000 0.00000 -0.00001 -0.00001 2.98156 R24 2.08390 0.00000 0.00000 0.00000 0.00000 2.08390 R25 2.08760 0.00000 0.00000 -0.00001 -0.00001 2.08758 R26 2.95332 0.00000 0.00000 -0.00003 -0.00003 2.95330 R27 2.08789 0.00001 0.00000 0.00004 0.00004 2.08793 R28 2.08244 0.00000 0.00000 -0.00002 -0.00002 2.08242 R29 2.98863 0.00000 0.00000 -0.00002 -0.00002 2.98861 R30 2.07944 0.00000 0.00000 0.00001 0.00001 2.07944 R31 2.08370 0.00000 0.00000 -0.00001 -0.00001 2.08369 A1 2.12169 0.00000 0.00000 -0.00004 -0.00004 2.12164 A2 1.95986 0.00000 0.00000 0.00006 0.00006 1.95992 A3 2.03586 0.00000 0.00000 -0.00002 -0.00002 2.03584 A4 2.11356 0.00000 0.00000 -0.00002 -0.00002 2.11354 A5 2.16469 0.00000 0.00000 0.00003 0.00003 2.16472 A6 2.00474 0.00000 0.00000 -0.00001 -0.00001 2.00473 A7 2.08660 0.00000 0.00000 0.00008 0.00008 2.08668 A8 2.12821 0.00000 0.00000 -0.00006 -0.00006 2.12815 A9 2.06830 0.00000 0.00000 -0.00001 -0.00001 2.06829 A10 2.17470 0.00000 0.00000 0.00008 0.00008 2.17478 A11 1.88226 -0.00001 0.00000 -0.00013 -0.00013 1.88214 A12 2.14760 0.00000 0.00000 0.00008 0.00008 2.14768 A13 1.89415 0.00000 0.00000 -0.00005 -0.00005 1.89410 A14 1.91769 0.00000 0.00000 0.00002 0.00002 1.91770 A15 1.97018 0.00000 0.00000 0.00005 0.00005 1.97022 A16 1.84648 0.00000 0.00000 0.00000 0.00000 1.84648 A17 1.91602 0.00000 0.00000 -0.00001 -0.00001 1.91601 A18 1.91513 0.00000 0.00000 -0.00001 -0.00001 1.91512 A19 1.92289 0.00000 0.00000 -0.00002 -0.00002 1.92288 A20 1.91403 0.00000 0.00000 0.00000 0.00000 1.91404 A21 1.92873 0.00000 0.00000 0.00000 0.00000 1.92874 A22 1.85558 0.00000 0.00000 0.00003 0.00003 1.85561 A23 1.92634 0.00000 0.00000 -0.00001 -0.00001 1.92632 A24 1.91492 0.00000 0.00000 -0.00001 -0.00001 1.91491 A25 1.92571 0.00000 0.00000 -0.00001 -0.00001 1.92569 A26 1.91344 0.00000 0.00000 0.00001 0.00001 1.91345 A27 1.93448 0.00000 0.00000 -0.00001 -0.00001 1.93447 A28 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A29 1.91993 0.00000 0.00000 -0.00001 -0.00001 1.91992 A30 1.91295 0.00000 0.00000 0.00001 0.00001 1.91296 A31 1.96878 0.00000 0.00000 0.00001 0.00001 1.96879 A32 1.92380 0.00000 0.00000 0.00002 0.00002 1.92382 A33 1.88798 0.00000 0.00000 -0.00002 -0.00002 1.88796 A34 1.91148 0.00000 0.00000 -0.00001 -0.00001 1.91147 A35 1.91943 0.00000 0.00000 -0.00002 -0.00002 1.91942 A36 1.84840 0.00000 0.00000 0.00003 0.00003 1.84843 A37 1.98251 0.00000 0.00000 -0.00003 -0.00003 1.98247 A38 1.96883 0.00000 0.00000 0.00000 0.00000 1.96884 A39 1.79362 0.00000 0.00000 0.00007 0.00007 1.79369 A40 1.85929 0.00000 0.00000 -0.00005 -0.00005 1.85924 A41 1.92058 0.00000 0.00000 0.00002 0.00002 1.92060 A42 1.94031 0.00000 0.00000 -0.00001 -0.00001 1.94030 A43 1.89516 0.00000 0.00000 0.00002 0.00002 1.89518 A44 1.87603 0.00000 0.00000 0.00003 0.00003 1.87605 A45 2.04712 0.00000 0.00000 -0.00009 -0.00009 2.04703 A46 1.86570 0.00000 0.00000 0.00001 0.00001 1.86571 A47 1.88453 0.00000 0.00000 0.00002 0.00002 1.88455 A48 1.88771 0.00000 0.00000 0.00002 0.00002 1.88774 A49 1.88622 0.00000 0.00000 -0.00002 -0.00002 1.88620 A50 1.88783 0.00000 0.00000 0.00006 0.00006 1.88789 A51 2.04500 0.00000 0.00000 -0.00006 -0.00006 2.04493 A52 1.87135 0.00000 0.00000 -0.00002 -0.00002 1.87133 A53 1.86949 0.00000 0.00000 0.00000 0.00000 1.86949 A54 1.89708 0.00000 0.00000 0.00005 0.00005 1.89713 A55 1.75939 0.00000 0.00000 0.00000 0.00000 1.75939 A56 1.97084 0.00000 0.00000 -0.00006 -0.00006 1.97078 A57 2.00168 0.00000 0.00000 0.00002 0.00002 2.00170 A58 1.94410 0.00000 0.00000 0.00001 0.00001 1.94411 A59 1.91718 0.00000 0.00000 0.00001 0.00001 1.91719 A60 1.87023 0.00000 0.00000 0.00002 0.00002 1.87025 D1 2.65965 0.00000 0.00000 -0.00015 -0.00015 2.65950 D2 -0.88941 0.00000 0.00000 -0.00005 -0.00005 -0.88946 D3 -1.09010 0.00000 0.00000 -0.00015 -0.00015 -1.09025 D4 1.64403 0.00000 0.00000 -0.00005 -0.00005 1.64399 D5 -0.91605 0.00000 0.00000 0.00014 0.00014 -0.91591 D6 -2.99185 0.00000 0.00000 0.00016 0.00016 -2.99170 D7 1.14192 0.00000 0.00000 0.00016 0.00016 1.14208 D8 1.64954 0.00000 0.00000 0.00013 0.00013 1.64967 D9 -0.42626 0.00000 0.00000 0.00015 0.00015 -0.42611 D10 -2.57567 0.00000 0.00000 0.00015 0.00015 -2.57552 D11 0.01041 0.00000 0.00000 0.00016 0.00016 0.01057 D12 3.13917 0.00000 0.00000 0.00013 0.00013 3.13930 D13 -3.10914 0.00000 0.00000 0.00020 0.00020 -3.10894 D14 0.01962 0.00000 0.00000 0.00016 0.00016 0.01979 D15 1.86859 0.00000 0.00000 0.00005 0.00005 1.86865 D16 -2.40327 0.00000 0.00000 0.00004 0.00004 -2.40323 D17 -0.25943 0.00000 0.00000 0.00008 0.00008 -0.25935 D18 -1.25220 0.00000 0.00000 0.00009 0.00009 -1.25211 D19 0.75913 0.00000 0.00000 0.00007 0.00007 0.75920 D20 2.90297 0.00000 0.00000 0.00011 0.00011 2.90308 D21 -0.61161 0.00000 0.00000 0.00130 0.00130 -0.61031 D22 2.99677 0.00000 0.00000 0.00123 0.00123 2.99800 D23 2.54237 0.00000 0.00000 0.00134 0.00134 2.54371 D24 -0.13244 0.00000 0.00000 0.00127 0.00127 -0.13117 D25 -0.29515 0.00000 0.00000 -0.00029 -0.00029 -0.29544 D26 -2.43779 0.00000 0.00000 -0.00030 -0.00030 -2.43808 D27 1.83195 0.00000 0.00000 -0.00033 -0.00033 1.83162 D28 2.83375 0.00000 0.00000 -0.00033 -0.00033 2.83342 D29 0.69111 0.00000 0.00000 -0.00033 -0.00033 0.69078 D30 -1.32234 0.00000 0.00000 -0.00036 -0.00036 -1.32270 D31 1.18870 0.00000 0.00000 0.00009 0.00009 1.18879 D32 -2.97638 0.00000 0.00000 0.00001 0.00001 -2.97638 D33 -0.88545 0.00000 0.00000 0.00004 0.00004 -0.88541 D34 -2.35260 0.00000 0.00000 0.00019 0.00019 -2.35241 D35 -0.23450 0.00000 0.00000 0.00011 0.00011 -0.23439 D36 1.85644 0.00000 0.00000 0.00014 0.00014 1.85658 D37 2.89333 0.00000 0.00000 -0.00020 -0.00020 2.89313 D38 -1.35324 0.00000 0.00000 -0.00018 -0.00017 -1.35341 D39 0.75995 0.00000 0.00000 -0.00018 -0.00018 0.75977 D40 0.77767 0.00000 0.00000 -0.00016 -0.00016 0.77751 D41 2.81428 0.00000 0.00000 -0.00013 -0.00013 2.81415 D42 -1.35571 0.00000 0.00000 -0.00014 -0.00014 -1.35585 D43 -1.24459 0.00000 0.00000 -0.00015 -0.00015 -1.24474 D44 0.79203 0.00000 0.00000 -0.00012 -0.00012 0.79190 D45 2.90522 0.00000 0.00000 -0.00013 -0.00013 2.90509 D46 3.10675 0.00000 0.00000 0.00009 0.00009 3.10684 D47 1.06868 0.00000 0.00000 0.00007 0.00007 1.06875 D48 -1.04538 0.00000 0.00000 0.00006 0.00006 -1.04532 D49 0.97539 0.00000 0.00000 0.00011 0.00011 0.97551 D50 -1.06268 0.00000 0.00000 0.00010 0.00010 -1.06258 D51 3.10645 0.00000 0.00000 0.00008 0.00008 3.10654 D52 -1.06377 0.00000 0.00000 0.00009 0.00009 -1.06368 D53 -3.10184 0.00000 0.00000 0.00008 0.00008 -3.10177 D54 1.06729 0.00000 0.00000 0.00006 0.00006 1.06735 D55 0.80065 0.00000 0.00000 0.00019 0.00019 0.80084 D56 2.95015 0.00000 0.00000 0.00021 0.00021 2.95036 D57 -1.30860 0.00000 0.00000 0.00023 0.00023 -1.30838 D58 2.93508 0.00000 0.00000 0.00016 0.00016 2.93524 D59 -1.19861 0.00000 0.00000 0.00018 0.00018 -1.19842 D60 0.82582 0.00000 0.00000 0.00020 0.00020 0.82602 D61 -1.31369 0.00000 0.00000 0.00017 0.00017 -1.31352 D62 0.83581 0.00000 0.00000 0.00019 0.00019 0.83600 D63 2.86024 0.00000 0.00000 0.00021 0.00021 2.86045 D64 -2.28662 0.00000 0.00000 -0.00012 -0.00012 -2.28674 D65 1.98411 0.00000 0.00000 -0.00016 -0.00016 1.98396 D66 -0.14556 0.00000 0.00000 -0.00014 -0.00014 -0.14570 D67 1.87959 0.00000 0.00000 -0.00013 -0.00013 1.87946 D68 -0.13286 0.00000 0.00000 -0.00017 -0.00017 -0.13303 D69 -2.26253 0.00000 0.00000 -0.00015 -0.00015 -2.26269 D70 -0.17603 0.00000 0.00000 -0.00008 -0.00008 -0.17611 D71 -2.18848 0.00000 0.00000 -0.00012 -0.00012 -2.18860 D72 1.96503 0.00000 0.00000 -0.00010 -0.00010 1.96493 D73 -1.40681 0.00000 0.00000 0.00044 0.00044 -1.40636 D74 2.85575 0.00000 0.00000 0.00045 0.00045 2.85620 D75 0.70549 0.00000 0.00000 0.00038 0.00038 0.70587 D76 0.73970 0.00000 0.00000 0.00042 0.00042 0.74012 D77 -1.28093 0.00000 0.00000 0.00043 0.00043 -1.28051 D78 2.85200 0.00000 0.00000 0.00035 0.00035 2.85235 D79 2.75275 0.00000 0.00000 0.00046 0.00046 2.75321 D80 0.73212 0.00000 0.00000 0.00046 0.00046 0.73258 D81 -1.41814 0.00000 0.00000 0.00039 0.00039 -1.41775 D82 -0.17818 0.00000 0.00000 -0.00037 -0.00037 -0.17855 D83 1.91687 0.00000 0.00000 -0.00043 -0.00043 1.91644 D84 -2.29694 0.00000 0.00000 -0.00040 -0.00040 -2.29734 D85 1.94285 0.00000 0.00000 -0.00044 -0.00044 1.94241 D86 -2.24528 0.00000 0.00000 -0.00051 -0.00051 -2.24579 D87 -0.17591 0.00000 0.00000 -0.00047 -0.00047 -0.17638 D88 -2.32370 0.00000 0.00000 -0.00045 -0.00045 -2.32415 D89 -0.22865 0.00000 0.00000 -0.00051 -0.00051 -0.22916 D90 1.84072 0.00000 0.00000 -0.00048 -0.00048 1.84025 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003203 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.870549D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C12H18|SJP115|19-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.6906529814,-0.9617076609,-0.9626293239|C,-1. 2905298417,-0.947532557,-0.7463393503|C,-0.5142335426,0.0995002068,-0. 3974927052|C,0.8779890358,0.1413502813,-0.8356206722|H,2.5144981456,-0 .9818608161,-1.6681326496|H,-0.8933140754,-1.7687968295,-1.3424363864| C,-2.7386686768,-1.0734876864,-0.3867901747|H,-3.345772019,-0.90331041 5,-1.3018330838|H,-2.9587470868,-2.1119129229,-0.0674690209|C,-3.16882 96983,-0.0906720159,0.7127062985|H,-4.2709275966,-0.0372840416,0.76608 29151|H,-2.8273725274,-0.46140969,1.6981207582|C,-2.579021672,1.300548 6043,0.4505836615|H,-2.9190855814,2.0135254282,1.2230927211|H,-2.95414 39077,1.6874496479,-0.5167936916|C,-1.0449199089,1.2471887198,0.424006 2728|H,-0.647029717,2.209542739,0.0407218332|H,-0.6510458707,1.1449036 047,1.4569010669|C,1.7592784175,1.3434894403,-0.6502730982|H,2.3478901 535,1.6015772355,-1.5464485245|H,1.1941477958,2.2493214794,-0.37451937 58|C,2.7207748942,0.8942590687,0.5172433215|H,2.7455534134,1.691620922 ,1.2785991218|H,3.7399392304,0.8191703502,0.0976652976|C,2.3909305658, -0.4519570841,1.2392882012|H,1.5924592833,-0.258056308,1.9779180057|H, 3.2847491963,-0.7686853356,1.8006582544|C,1.9066672474,-1.6562647265,0 .3357830071|H,2.6702622146,-2.4464284932,0.2772817556|H,1.0012441474,- 2.1105251456,0.7713075645||Version=EM64W-G09RevD.01|State=1-A|HF=0.066 9706|RMSD=3.007e-010|RMSF=5.289e-006|ZeroPoint=0.2528845|Thermal=0.264 4329|Dipole=0.112671,0.2640809,0.4541558|DipoleDeriv=-0.0819239,-0.167 8836,0.0026405,0.3776275,-0.4621639,-0.1199175,0.5661581,-0.3715197,-0 .146856,0.0746409,0.1309208,0.030052,0.0189313,-0.2305996,-0.0659427,- 0.0476041,-0.0688339,-0.2478539,0.0656299,-0.2465958,-0.0476266,-0.266 3795,0.1014576,0.0650712,0.026737,0.1170729,0.1059199,-0.2271773,0.414 5887,-0.0112434,0.3265045,-0.0160718,0.0477664,-0.4194433,0.1878741,-0 .1311584,0.2029397,-0.0059865,-0.0244836,-0.0320617,0.1463823,0.051695 2,-0.2071893,0.133402,0.1448118,-0.0042509,-0.0368653,-0.0046172,0.086 0619,0.1668534,0.0400439,0.1038823,0.0463819,0.1782465,-0.3422927,-0.0 958828,-0.0906582,-0.1223651,-0.3001768,0.0367876,-0.1595112,0.0005934 ,-0.2407577,0.1184465,0.0086743,0.0245691,0.0241988,0.1285539,-0.01649 89,0.0864013,0.0062658,0.1498532,0.1276453,0.0257265,0.0237812,0.05619 67,0.1527594,-0.0136052,0.0321827,-0.0225685,0.1179582,-0.3610999,0.01 64564,0.0070256,-0.0093169,-0.0991145,0.0570181,0.0466995,0.0634037,-0 .2267893,0.1602645,-0.003692,0.0012564,-0.0017714,0.0850141,-0.0141913 ,0.0031984,-0.0113401,0.1105026,0.1289381,-0.0081839,0.0066919,0.00720 45,0.0842466,-0.0215751,-0.0283656,-0.0207859,0.1342518,-0.1278487,0.0 983386,-0.0028168,0.1286458,-0.2491718,-0.049569,0.0339214,-0.0357139, -0.2774013,0.0904208,-0.0206123,-0.0034353,-0.0273687,0.116438,0.01210 66,-0.0082506,0.0194225,0.1321214,0.1072888,-0.0303014,0.008123,-0.041 7688,0.1194764,0.0013932,0.0136147,-0.0201525,0.1382966,-0.2678585,-0. 0591245,-0.0142085,-0.0439192,-0.3247812,0.0015076,-0.0373518,-0.03825 7,-0.3119536,0.1170258,0.0131414,0.0082042,0.010306,0.1570304,-0.01012 6,0.0052036,-0.0112483,0.1339261,0.1163308,0.0242778,0.0243107,0.00144 41,0.1130511,-0.0152705,-0.002135,0.0180837,0.1490638,-0.1630351,-0.06 81395,0.1077609,-0.2404253,-0.2135494,0.0565255,0.1779345,0.0289176,-0 .2176967,0.1174217,0.0337629,-0.0337587,0.0295899,0.14204,-0.0201085,- 0.0583268,-0.0356203,0.1647175,0.0920542,-0.0134276,-0.0364191,-0.0331 668,0.1826312,-0.0075404,-0.0550917,-0.0136795,0.0979572,-0.2024488,-0 .0905756,0.0383163,-0.0531607,-0.2631423,-0.1205389,0.0246054,-0.10263 ,-0.1539057,0.1203644,-0.0003945,-0.0102085,0.0103007,0.1221036,0.0322 674,0.010486,0.0339058,0.111199,0.1633968,0.0156975,-0.009911,0.023327 ,0.0895373,0.0236064,-0.005859,-0.0009683,0.0856911,-0.2953876,0.06214 47,-0.0359935,0.1613303,-0.1223182,0.0679163,-0.19723,0.0991219,-0.301 2401,0.0942929,0.0027898,-0.0256452,-0.0302621,0.0742201,-0.0079671,0. 0047005,0.005398,0.1327128,0.149665,-0.020907,0.0234411,-0.0540396,0.0 951901,-0.0165838,0.0076974,-0.0027949,0.1137075,-0.2137352,0.0295167, 0.090687,-0.2227384,-0.0886922,0.04723,0.0496951,0.0758927,-0.1320501, 0.1303158,-0.0357982,-0.0220806,-0.0782473,0.1589729,-0.0213681,0.0115 13,-0.026947,0.0775432,0.1098196,0.0282921,-0.0238334,-0.0047068,0.133 6632,-0.0201404,0.0216545,-0.0526094,0.1090314|Polar=133.3555731,-3.72 33574,94.166391,3.217857,5.8825486,65.6168212|HyperPolar=164.9338626,5 2.9509974,-29.9141463,-57.5126633,-32.9766215,29.7247437,-40.3829164,- 38.7529668,16.0795307,-24.5942208|PG=C01 [X(C12H18)]|NImag=0||0.434767 45,-0.22702908,0.51639996,-0.09437007,-0.06304476,0.41526066,-0.001938 74,-0.00406358,-0.00217848,0.62165484,0.00251014,-0.00358346,-0.000099 78,0.20965775,0.60652769,0.00024984,-0.00084230,-0.00026866,-0.0243902 2,0.19808701,0.26569419,-0.03751813,0.02656927,0.01204591,-0.21185973, -0.20454149,-0.06999103,0.64731779,0.02432930,0.00356267,-0.00699597,- 0.21539847,-0.35545506,-0.10323561,0.17291293,0.65882496,0.01265740,-0 .01563732,0.00287041,-0.07429743,-0.10611585,-0.09275598,-0.05053493,0 .22305625,0.29545207,-0.19460437,0.20087696,0.04660601,-0.05316914,-0. 03940533,-0.00109456,-0.23505668,0.01132506,0.05981496,0.66272428,0.19 159399,-0.30919170,-0.03767074,-0.02639405,-0.00124983,0.00383990,-0.0 1743381,-0.05599271,0.01459915,-0.09134836,0.61491371,0.03160332,-0.01 083363,-0.04241362,0.00310675,0.00631930,0.00684681,0.06018317,-0.0029 0005,-0.07883593,-0.08706849,0.04310259,0.20673100,-0.13985822,-0.0034 7315,0.09157279,0.00017987,-0.00021213,-0.00018932,0.00099665,0.001674 76,0.00527761,-0.02514100,0.01861325,0.01552372,0.16432393,0.00387720, -0.03800664,-0.00352687,0.00005046,-0.00060605,-0.00030592,0.00340831, -0.00187869,0.00430860,0.02172321,0.00171944,-0.01389377,-0.01860155,0 .04191626,0.09562648,-0.00624167,-0.11045469,0.00029642,-0.00066861,-0 .00032462,0.00262189,-0.00022514,0.00404927,0.00495770,-0.00064863,-0. 00236403,-0.11842702,-0.00212966,0.14131029,-0.00046596,0.00115032,0.0 0141975,-0.05671375,0.05108920,0.03564678,0.00692734,-0.01224907,-0.00 723770,-0.00213163,-0.00141355,-0.00196478,0.00003053,-0.00015874,-0.0 0036318,0.08026907,-0.00087896,-0.00095487,-0.00146455,0.05118671,-0.1 3946000,-0.07348488,-0.00179706,-0.03304757,-0.02183483,-0.00010089,-0 .00276844,0.00150545,-0.00017892,0.00008873,0.00035212,-0.05225635,0.1 7300526,-0.00127218,-0.00132802,-0.00074062,0.03521522,-0.07434550,-0. 09389396,0.00016696,-0.01780024,-0.00457096,-0.00142686,0.00118873,-0. 00112243,0.00003556,0.00021692,0.00036837,-0.04857939,0.10297291,0.096 40780,0.00010396,0.00092600,0.00048837,-0.22623082,-0.01036962,0.04324 877,-0.03943431,-0.02144648,0.00182671,0.00212413,-0.00254307,0.000110 18,0.00005242,-0.00007633,-0.00018624,-0.02367390,0.00686932,0.0133578 7,0.48549192,-0.00036801,-0.00004174,0.00085280,-0.01366453,-0.0589750 1,0.00485291,-0.02723381,-0.00449264,0.00198457,-0.00258226,0.00101113 ,-0.00435719,0.00026263,0.00017021,-0.00004002,0.01704611,0.00065186,- 0.00793110,0.00922891,0.44216074,0.00128251,0.00146966,0.00037143,0.04 495758,0.00508207,-0.06987074,-0.00344680,-0.00001705,0.00662634,0.001 69815,-0.00445741,0.00474675,-0.00023961,-0.00041437,-0.00045225,0.018 92971,-0.00524497,-0.00207240,-0.03316625,0.02861113,0.43129851,0.0002 3456,0.00014583,-0.00008977,-0.03633457,0.00307886,-0.01960466,-0.0013 4613,0.00023438,0.00045900,0.00027551,-0.00092880,0.00106222,-0.000077 78,-0.00007286,-0.00003645,-0.00080088,0.00018447,0.00034487,-0.084699 45,0.01608215,-0.08082799,0.11466734,-0.00001182,-0.00012170,-0.000150 23,-0.00102875,0.00401992,-0.00101241,-0.00039053,0.00016209,0.0001599 2,0.00010545,-0.00018289,0.00021906,-0.00001761,0.00001105,0.00003799, 0.00024623,0.00009148,-0.00003562,0.01658977,-0.03767915,0.02412137,-0 .02005519,0.04316288,-0.00005718,-0.00027440,-0.00027605,-0.00929571,- 0.00064292,0.00360431,0.00088553,0.00035638,-0.00029909,-0.00020455,0. 00022451,0.00001708,-0.00002846,0.00003085,0.00010728,0.00023599,0.000 14072,0.00014310,-0.07713682,0.02262793,-0.15078567,0.09818416,-0.0217 5487,0.19129424,-0.00011347,-0.00020259,0.00000548,-0.01942646,-0.0274 4029,0.01316182,-0.00208978,0.00026829,0.00062240,-0.00066090,0.000321 79,-0.00091812,0.00003416,0.00006179,0.00006140,-0.00043068,-0.0003364 9,0.00041645,-0.03917931,-0.03139522,0.01111479,0.00348239,0.00959599, -0.00619570,0.05446102,-0.00004412,-0.00029244,-0.00031422,-0.01522780 ,-0.00833705,0.00644754,0.00041743,0.00019326,0.00014280,-0.00009954,0 .00002434,0.00022732,-0.00004333,0.00002738,0.00010226,0.00014173,0.00 061131,-0.00005554,-0.03137256,-0.18766161,0.04790974,0.00155791,-0.00 882290,0.00959209,0.04260895,0.23757528,-0.00000625,-0.00007273,-0.000 09594,0.00741985,0.00818600,-0.00065237,0.00071492,0.00024801,-0.00000 850,-0.00000765,-0.00007196,0.00022849,-0.00001872,-0.00000174,0.00001 571,0.00068352,0.00016440,0.00001860,0.01138598,0.05000147,-0.04911780 ,-0.00131875,0.01963515,-0.00995050,-0.01903000,-0.05516702,0.05928226 ,-0.00012598,0.00003367,0.00016232,-0.01982080,0.01783716,0.02477097,- 0.00255600,-0.00021531,0.00188538,0.00000884,0.00026593,-0.00027904,0. 00005631,-0.00000070,-0.00007199,-0.00263318,-0.00039937,0.00052420,-0 .06674186,0.02456564,0.02757084,0.00449339,-0.00539576,-0.00728761,0.0 0345247,0.00120821,-0.00025143,0.44578626,0.00001283,0.00007374,0.0001 0427,0.01096382,0.00066320,-0.00599029,-0.00050056,0.00055399,0.000469 82,-0.00001429,0.00002307,-0.00015669,0.00001780,-0.00000291,-0.000027 72,-0.00033912,0.00032492,-0.00009273,0.02191170,-0.11132465,-0.062386 59,-0.00105676,0.00072502,-0.00867362,0.00550822,-0.03172674,-0.019652 70,0.00999750,0.46265363,-0.00001072,-0.00015776,-0.00019376,0.0167686 7,-0.00878036,-0.00998929,0.00185713,0.00030783,-0.00014409,-0.0000092 9,-0.00013840,0.00010714,-0.00003183,0.00001846,0.00007298,0.00056604, 0.00016340,0.00007664,0.02647250,-0.06411241,-0.13083387,0.00080327,-0 .01898286,-0.03170235,-0.00014234,-0.00681522,0.00187361,-0.01778084,0 .00771144,0.44342807,-0.00000805,-0.00009005,-0.00012095,-0.00014128,0 .00054297,0.00057263,0.00018395,0.00006886,-0.00003240,0.00004012,-0.0 0004770,0.00005759,-0.00001984,0.00000985,0.00004467,-0.00009259,0.000 00486,0.00004788,-0.01618318,0.01006075,0.01068691,0.00040314,-0.00011 967,0.00034410,-0.00004023,0.00050320,0.00006006,-0.21114444,0.0090575 9,0.00750167,0.26314692,-0.00000266,-0.00001690,-0.00003808,0.00059960 ,-0.00121704,-0.00151559,0.00006314,-0.00011653,-0.00006961,0.00002497 ,-0.00005550,0.00005633,-0.00000973,-0.00000023,0.00000981,0.00032892, 0.00005589,-0.00009345,0.01892816,-0.00418736,-0.00756656,0.00022535,0 .00046608,-0.00010163,0.00050147,-0.00047410,-0.00037553,0.00986924,-0 .03483323,-0.00028321,-0.00856346,0.04892842,0.00000502,0.00001261,0.0 0001168,0.00083348,-0.00159547,-0.00158527,-0.00015648,-0.00008557,0.0 0000469,-0.00003397,-0.00001776,0.00001614,-0.00000132,-0.00000248,-0. 00000277,0.00034428,0.00004595,-0.00007941,0.02184640,-0.00883860,-0.0 0593876,0.00081442,-0.00033873,-0.00043253,0.00020563,-0.00026918,-0.0 0006095,0.00479904,-0.00008924,-0.03418985,-0.01525899,0.00406036,0.04 203334,0.00002381,0.00000394,-0.00000991,0.00002471,0.00011261,0.00026 085,-0.00034247,0.00001374,0.00019540,0.00001899,-0.00000524,-0.000036 58,-0.00000537,0.00000457,0.00000987,-0.00000570,-0.00000118,0.0000629 8,0.00497243,-0.00071206,0.00533096,-0.00004078,0.00069855,0.00056112, 0.00043000,-0.00028052,-0.00009046,-0.05313649,0.01952643,-0.05117699, -0.01478758,0.00848346,-0.02032136,0.05841771,-0.00001188,-0.00006080, -0.00007793,-0.00018780,-0.00017184,-0.00000024,-0.00010975,0.00016636 ,0.00006767,0.00004068,-0.00004551,0.00004875,-0.00000589,0.00000719,0 .00002784,-0.00002732,0.00000852,0.00001256,-0.00245981,0.00281379,-0. 01665753,0.00056671,-0.00111426,-0.00152303,-0.00016986,-0.00000814,-0 .00102352,0.01886560,-0.05316338,0.05312776,0.00377386,0.00222882,0.00 355790,-0.02042896,0.07509171,0.00000397,0.00010183,0.00016012,0.00016 496,0.00002768,-0.00026609,0.00015973,0.00006947,-0.00007562,-0.000073 48,0.00008426,-0.00012980,0.00002701,-0.00000532,-0.00005279,-0.000092 45,-0.00005614,0.00004740,-0.00272948,-0.00537233,-0.03454493,0.000572 25,-0.00149742,-0.00175484,-0.00023303,-0.00044896,-0.00006086,-0.0494 0055,0.05275423,-0.17343931,-0.00729059,0.00273840,-0.00260189,0.05752 085,-0.06467290,0.22189609,-0.00013345,0.00007052,0.00022840,-0.000456 53,0.00181603,0.00102178,-0.02360465,0.01469858,0.01097190,-0.00019134 ,0.00067766,0.00012055,-0.00000845,0.00000018,-0.00007077,-0.00002433, -0.00010775,-0.00007556,0.00536842,0.00081417,-0.00213439,-0.00021615, -0.00009791,-0.00024437,-0.00012236,0.00056639,0.00062551,-0.07614710, -0.04645617,0.00941365,-0.02101316,-0.02732854,0.00645120,0.00508993,0 .00165419,0.00090554,0.46284547,0.00038391,-0.00009494,-0.00050236,0.0 0224992,-0.00278599,-0.00152726,0.02261976,-0.00339040,-0.00489384,0.0 0081655,-0.00179092,-0.00100498,0.00005905,0.00000479,0.00016379,-0.00 009775,0.00021935,-0.00001973,-0.00429646,-0.03656716,-0.01081713,-0.0 0014551,-0.00019268,-0.00010442,0.00059455,-0.00123513,-0.00174242,-0. 04972108,-0.17323235,0.02594860,-0.01348984,-0.00772167,0.00288564,-0. 00558380,-0.02225201,0.01542459,0.00339656,0.46609676,0.00022744,-0.00 018367,-0.00047300,0.00115187,-0.00144813,0.00032641,0.01683109,-0.005 50495,-0.00105617,0.00090716,-0.00148132,-0.00035715,0.00001473,-0.000 00627,0.00012022,-0.00008481,0.00018256,-0.00019407,-0.00454923,-0.019 50763,0.00234915,-0.00001704,-0.00016418,-0.00010808,0.00060388,-0.001 43834,-0.00149576,0.00954954,0.02385342,-0.06243065,0.00294281,0.00237 847,0.00251420,0.00709584,0.02579168,-0.00936832,-0.00510997,0.0009046 8,0.42348263,-0.00010099,-0.00003295,0.00003746,-0.00006565,-0.0001503 5,-0.00006382,-0.00307724,0.00006335,0.00011440,-0.00019072,0.00042065 ,0.00025237,-0.00003022,0.00000821,-0.00000546,0.00000548,-0.00006040, 0.00003516,-0.00028335,-0.00139229,0.00012902,0.00003957,0.00001851,0. 00007816,0.00009223,-0.00014687,-0.00019730,0.00405843,-0.00636769,-0. 00443590,0.00003248,-0.00070609,-0.00022847,0.00022186,0.00019918,-0.0 0013359,-0.05013175,0.03385738,0.03726843,0.06998106,-0.00002963,0.000 02532,0.00006412,-0.00014464,0.00020897,0.00020264,0.00020968,0.000036 01,-0.00015385,-0.00002414,0.00007384,-0.00001034,0.00000704,-0.000001 39,-0.00002423,-0.00001304,-0.00000564,-0.00000994,-0.00110268,-0.0027 2192,0.00047785,0.00000456,0.00001321,0.00004901,0.00013080,-0.0003309 3,-0.00035986,0.00011814,-0.03321438,-0.01702935,-0.00044665,-0.000403 89,-0.00027265,0.00020319,-0.00068676,0.00006797,0.03429014,-0.1063231 1,-0.07901102,-0.04237533,0.13947647,-0.00001349,0.00005262,0.00006669 ,-0.00001040,0.00001143,0.00001468,0.00000264,-0.00008745,0.00014678,- 0.00004456,0.00004663,-0.00002820,0.00000787,-0.00000416,-0.00002459,0 .00000401,-0.00000571,-0.00001344,0.00021539,0.00060025,0.00012979,0.0 0001167,-0.00002376,-0.00003344,-0.00003154,0.00001521,0.00009627,-0.0 0118079,-0.00475728,0.00290687,-0.00027354,-0.00009924,0.00021700,0.00 010757,0.00040628,0.00044790,0.03893220,-0.08134136,-0.12347676,-0.049 73203,0.10049852,0.14466922,0.00001451,-0.00007088,-0.00011389,0.00008 271,0.00010122,-0.00003981,-0.00041192,0.00019276,-0.00022354,0.000095 99,-0.00015151,0.00007408,-0.00001442,0.00000424,0.00003456,-0.0000112 3,0.00002336,-0.00001249,-0.00003382,0.00035068,-0.00002837,0.00010557 ,-0.00005989,-0.00000382,0.00002008,0.00003274,0.00004244,0.00445882,- 0.00443582,0.00632888,0.00010303,-0.00051995,0.00049645,-0.00024688,-0 .00121001,0.00012337,-0.05324437,0.02073106,-0.05122056,0.00453630,-0. 00057965,0.00330277,0.07473144,-0.00000419,0.00007338,0.00014072,0.000 12379,-0.00013136,-0.00013018,0.00050668,-0.00036662,0.00006312,-0.000 06655,0.00008836,-0.00007963,0.00002455,-0.00000287,-0.00004761,0.0000 1123,-0.00002448,0.00002118,0.00030304,-0.00084779,-0.00002252,-0.0001 6431,-0.00054876,-0.00020165,-0.00003851,0.00006089,0.00011768,0.00097 131,-0.02227385,0.02676509,-0.00018822,-0.00006748,0.00046036,-0.00124 687,-0.00271514,0.00069084,0.02074286,-0.05462794,0.05188047,-0.002156 16,0.00470316,-0.01151118,-0.02398118,0.07425972,0.00005168,0.00002529 ,0.00000692,0.00008581,-0.00003259,-0.00021624,0.00001224,0.00026456,0 .00033652,-0.00001633,-0.00006095,-0.00009139,0.00001286,-0.00000310,0 .00000872,0.00000241,0.00000376,0.00006251,-0.00023422,-0.00000911,0.0 0014914,-0.00003578,-0.00019594,0.00012393,0.00005464,-0.00003770,-0.0 0005246,0.00082267,0.01508773,-0.00872998,0.00043377,0.00022334,-0.000 05325,0.00013745,0.00066331,-0.00007704,-0.05247504,0.05337595,-0.1716 3641,-0.00391376,0.00020917,-0.02435993,0.06646055,-0.07190210,0.20642 630,-0.00186015,-0.00002742,0.00159092,0.00791317,-0.00878504,-0.00578 541,-0.07487764,0.04571013,0.03194180,-0.02150878,0.01924505,0.0189206 4,-0.00070470,-0.00008696,-0.00048106,-0.00061887,-0.00210614,0.001139 84,-0.00106969,-0.00111834,-0.00122328,-0.00002420,0.00001020,0.000106 29,0.00013642,0.00016116,-0.00001170,-0.02665625,-0.01758079,0.0039644 1,-0.00024951,-0.00145300,0.00015298,-0.00031441,-0.00028674,0.0004244 1,-0.19568804,0.00745635,-0.00056889,-0.02391924,0.00945042,0.00872517 ,-0.02633916,0.00556911,-0.01119011,0.48102041,-0.00051612,0.00096308, -0.00075075,-0.00114958,-0.03765547,-0.02468424,0.04347465,-0.15645655 ,-0.06758186,0.01374774,-0.00356473,-0.00818909,0.00001309,0.00003418, 0.00014252,-0.00240201,0.00045698,-0.00348311,-0.00071053,-0.00179870, 0.00022511,0.00030373,-0.00006722,0.00004840,-0.00000138,0.00013636,0. 00007886,-0.02789515,-0.00519738,0.00219864,-0.00113413,-0.00268042,0. 00048444,-0.00038394,0.00001997,0.00012194,0.00459854,-0.05699017,0.00 022461,0.01809873,-0.00128688,-0.00403873,0.00954015,0.00184895,0.0026 1094,-0.00775738,0.46070774,0.00083088,-0.00014046,0.00009499,-0.00234 761,-0.02429495,-0.00649012,0.03242987,-0.06387363,-0.10875610,0.01355 421,-0.01070639,-0.00457745,-0.00010024,-0.00021703,-0.00005456,0.0010 4092,-0.00325323,0.00554436,-0.00089785,0.00025577,-0.00196018,-0.0003 1448,0.00001844,0.00000487,0.00025337,0.00008666,-0.00006530,0.0061786 5,0.00219044,0.00316908,0.00025112,0.00060232,0.00008928,0.00031660,0. 00022867,-0.00035466,-0.00107534,-0.00027307,-0.05683403,0.02020169,-0 .00486929,-0.00131872,-0.02454236,0.00397947,-0.00236129,-0.01465853,0 .03036957,0.41507990,-0.00011250,-0.00023685,0.00002381,-0.00042192,0. 00092975,0.00082576,0.00566121,0.00443717,-0.00226493,-0.00063179,0.00 151819,0.00054287,0.00000249,0.00004140,0.00002325,0.00024820,-0.00009 228,0.00027669,0.00002429,0.00019512,-0.00010763,-0.00002817,-0.000023 67,0.00000847,-0.00001240,-0.00000156,0.00001565,-0.00315294,-0.000042 31,0.00013565,-0.00021546,-0.00052878,0.00006357,0.00001927,0.00013921 ,-0.00005255,-0.02605325,-0.02312657,0.01067665,-0.00073840,-0.0001226 5,0.00041579,-0.00059293,-0.00056919,-0.00020808,-0.05358573,-0.050243 65,0.02079493,0.07521464,-0.00022323,0.00017093,0.00026411,0.00077009, -0.00096375,-0.00082594,-0.00173606,-0.03771720,-0.00178822,0.00103178 ,-0.00077723,-0.00074692,0.00000346,0.00001996,-0.00008054,-0.00032054 ,0.00012148,-0.00073438,0.00015603,0.00004647,0.00025471,0.00001991,-0 .00000943,-0.00003308,-0.00001464,-0.00002604,0.00000119,0.00016613,0. 00020387,-0.00003434,-0.00003827,0.00004376,-0.00000648,-0.00000557,-0 .00001547,0.00003776,-0.01132661,-0.00269021,0.00274204,0.00003319,0.0 0032706,0.00013596,-0.00015011,0.00040190,-0.00027115,-0.05363181,-0.1 6529422,0.05372787,0.06414151,0.21180132,0.00001471,0.00013839,0.00001 548,0.00081026,-0.00093028,-0.00097946,-0.00214196,-0.01421255,0.00534 920,0.00021456,-0.00072543,-0.00010555,0.00000729,-0.00000402,0.000010 42,-0.00029832,0.00006263,-0.00053452,0.00006068,-0.00002636,0.0001626 1,0.00002657,-0.00003374,0.00003450,-0.00000400,0.00000037,-0.00000745 ,-0.00005972,-0.00008380,0.00016155,0.00002541,-0.00000243,0.00001745, 0.00002292,0.00002514,0.00002446,0.00454884,0.00243580,0.00208810,0.00 043994,0.00001961,-0.00010678,-0.00058707,-0.00023547,0.00047359,0.022 38496,0.05443955,-0.05439130,-0.02945394,-0.06129163,0.06199878,-0.000 08949,-0.00019349,-0.00000060,-0.00024619,0.00063874,0.00029626,0.0058 1755,-0.00060386,0.00477765,-0.00045284,0.00066308,0.00032685,0.000024 03,0.00004879,0.00002861,0.00000731,0.00020076,-0.00037271,0.00002336, -0.00005992,0.00015741,-0.00000061,-0.00001557,-0.00004367,-0.00002875 ,-0.00002795,0.00001414,-0.00015818,-0.00018060,-0.00020225,-0.0000124 4,0.00009777,-0.00000795,-0.00034283,-0.00035660,0.00012587,-0.0262500 7,0.00435907,-0.02565554,-0.00041890,0.00045320,-0.00042698,-0.0032250 0,0.00019859,-0.00005112,-0.05408968,0.00573807,-0.05491186,0.00464447 ,-0.00131650,0.00407163,0.07495612,0.00006427,-0.00010760,0.00009971,0 .00047611,-0.00128220,-0.00065515,-0.00158997,-0.00289741,-0.02490581, -0.00007133,-0.00035310,-0.00015705,-0.00001714,-0.00002516,-0.0000204 8,0.00013793,-0.00053657,0.00079752,-0.00005395,0.00012582,-0.00023787 ,-0.00005284,-0.00001155,0.00000077,-0.00000018,0.00000627,-0.00004095 ,-0.00016593,-0.00014064,-0.00007871,-0.00000436,-0.00000400,0.0000112 6,-0.00041088,-0.00015253,0.00006200,0.00197443,0.00334276,0.00064907, 0.00064506,0.00013226,0.00012877,0.00011467,0.00027651,0.00010856,0.00 533776,-0.03377948,0.01570603,0.00322119,-0.00547174,0.02054601,-0.009 48594,0.04100254,-0.00000872,0.00018196,0.00040144,0.00021165,-0.00021 317,-0.00023345,-0.00001117,-0.01459865,-0.03045959,0.00011349,-0.0000 8495,-0.00050977,-0.00000504,-0.00003456,-0.00013662,0.00018441,-0.000 40207,0.00058057,-0.00002763,0.00025682,-0.00023392,-0.00004288,-0.000 01768,-0.00002048,0.00002967,-0.00001158,0.00002998,-0.00000979,-0.000 24227,-0.00014919,0.00000445,0.00006335,0.00003505,0.00003179,-0.00000 059,0.00014334,-0.01212321,0.00105800,-0.00347056,0.00014433,0.0001311 8,0.00064957,-0.00009781,0.00001304,0.00001874,-0.05832153,0.01697036, -0.18656769,-0.00215774,0.00919175,-0.01422271,0.07188311,-0.01225101, 0.23431169,0.00892831,-0.00944105,-0.00773422,-0.00164932,0.00101792,0 .00131188,-0.02796590,-0.02372217,0.00568608,-0.10019257,-0.07210062,- 0.00147735,-0.00053541,0.00065131,0.00088700,0.00025570,-0.00020790,0. 00012292,-0.00049981,-0.00005582,-0.00057467,-0.00010462,-0.00003027,0 .00006425,0.00001995,0.00001231,-0.00002231,-0.00014470,0.00000224,-0. 00001635,0.00001113,-0.00003597,-0.00000873,0.00003342,0.00001275,-0.0 0001901,-0.00002370,-0.00023359,-0.00004714,0.00002607,-0.00003751,-0. 00003842,0.00001424,-0.00000421,0.00007777,-0.00413066,-0.00073320,0.0 0137328,-0.00323489,0.00063282,0.00100203,0.00005560,-0.00000570,-0.00 011549,0.41051382,0.00658089,-0.06252806,0.00173285,0.00009376,-0.0001 0255,0.00018126,-0.01264769,-0.00637942,-0.00170763,-0.10758324,-0.156 73282,-0.02226418,0.00092932,-0.00234083,-0.00231400,-0.00036930,0.000 63459,0.00031807,-0.00021272,-0.00032779,-0.00018538,0.00004944,0.0000 3131,0.00013921,0.00001531,0.00013878,0.00004333,-0.00007457,-0.000050 14,0.00008415,0.00006184,0.00003099,0.00000293,0.00002019,0.00001835,- 0.00006600,-0.00001259,0.00024962,0.00003539,0.00000666,-0.00004510,-0 .00001222,0.00001435,-0.00010088,-0.00002137,0.00059390,0.00057913,-0. 00001728,0.00211686,0.00004583,-0.00055931,-0.00000572,-0.00007947,-0. 00005503,0.02238633,0.49538592,-0.00920649,-0.00378952,0.01103471,0.00 248591,0.00149158,0.00114297,-0.00067573,0.00525122,0.00457832,0.00469 001,-0.02443870,-0.05700083,-0.00082446,-0.00186853,-0.00139561,0.0000 5905,-0.00020586,-0.00005851,0.00000287,0.00039422,0.00011039,-0.00001 197,-0.00001335,-0.00004972,0.00004375,-0.00005128,-0.00000118,0.00014 164,-0.00000745,-0.00002384,-0.00003457,0.00001188,0.00000072,-0.00002 670,-0.00002709,0.00004001,0.00013131,0.00000182,-0.00001368,-0.000006 93,0.00004210,0.00002886,-0.00001048,0.00004647,-0.00007650,0.00173659 ,0.00013591,0.00009957,0.00114010,0.00000812,-0.00034177,-0.00010335,- 0.00005511,0.00011465,-0.03513824,-0.00363975,0.37663888,0.00045177,-0 .00032521,-0.00001897,-0.00033847,-0.00010555,-0.00005712,-0.00012728, -0.00129371,0.00028340,-0.01660104,-0.01453535,0.01361696,0.00034929,0 .00014447,0.00000330,-0.00000125,-0.00000946,0.00001157,0.00000349,-0. 00000222,-0.00004925,-0.00001723,-0.00000929,-0.00000110,-0.00000694,- 0.00000613,-0.00000180,0.00001956,0.00000414,-0.00001367,-0.00000605,0 .00000005,0.00000157,-0.00000274,-0.00000119,0.00000620,0.00000800,0.0 0000299,-0.00002729,-0.00000546,0.00000191,0.00000705,-0.00001582,-0.0 0000098,0.00001115,0.00000328,0.00001310,-0.00011392,-0.00004579,-0.00 001655,0.00009134,0.00001192,-0.00001007,0.00000599,-0.08449150,-0.023 01268,0.08069689,0.10550023,0.00054098,-0.00317639,-0.00065671,-0.0004 5699,-0.00009540,-0.00002983,-0.00036770,-0.00162300,0.00006256,-0.020 47398,-0.00968552,0.01593331,0.00004896,-0.00094717,-0.00005798,0.0000 3314,-0.00004183,-0.00001943,0.00001151,-0.00000013,-0.00003601,-0.000 02077,-0.00000346,-0.00001625,-0.00001112,-0.00001272,-0.00000835,0.00 003333,0.00000136,-0.00001011,-0.00000948,-0.00000112,-0.00000144,-0.0 0000887,-0.00000173,0.00000875,0.00002631,-0.00004261,-0.00001684,0.00 000223,0.00001350,0.00000264,-0.00000198,0.00002159,-0.00000813,0.0002 5869,-0.00003013,-0.00006208,-0.00003109,0.00005680,-0.00002650,-0.000 01279,0.00001184,0.00001816,-0.02262007,-0.04208129,0.03221816,0.03168 105,0.05562050,0.00047272,0.00048803,-0.00025804,-0.00015029,-0.000056 58,-0.00002141,-0.00016578,-0.00083571,-0.00002521,0.00426611,0.006699 98,0.00220301,-0.00005593,-0.00004263,0.00019081,-0.00002376,0.0000622 2,0.00009114,-0.00009420,-0.00003759,-0.00011136,-0.00000597,-0.000001 22,0.00004256,0.00001506,0.00002417,0.00000883,-0.00004609,-0.00000438 ,0.00000689,0.00001491,-0.00000085,0.00000275,0.00001363,0.00000512,-0 .00001266,-0.00002395,0.00003202,0.00000431,0.00000505,-0.00000999,-0. 00000242,0.00000801,-0.00001609,0.00002353,-0.00002460,-0.00001391,-0. 00003972,0.00007425,-0.00001633,0.00002552,0.00002437,0.00000768,-0.00 002816,0.07927510,0.03288089,-0.15076155,-0.09388129,-0.04701439,0.188 68958,-0.00061791,-0.00062758,0.00202658,0.00000667,0.00014414,0.00012 810,-0.00003130,-0.00157221,-0.00045955,0.00613144,-0.01186531,-0.0056 8285,-0.00009528,-0.00001845,-0.00022347,-0.00001433,0.00009326,0.0000 6938,-0.00005411,0.00002562,-0.00004263,-0.00000810,-0.00001253,0.0000 1438,0.00000366,0.00001100,0.00000985,0.00007992,-0.00001470,-0.000013 78,-0.00000495,0.00002339,0.00000469,-0.00000455,-0.00001370,0.0000097 9,-0.00001352,0.00017236,-0.00000200,-0.00002620,0.00000805,0.00003500 ,-0.00002593,-0.00002633,-0.00004188,-0.00324280,-0.00239050,0.0016399 7,0.00292305,0.00182641,-0.00110955,-0.00020809,-0.00019180,0.00031779 ,-0.07908522,0.07451586,0.02218194,-0.00867117,0.01139022,0.01115574,0 .09804769,-0.00080394,-0.00088774,0.00188596,0.00023175,-0.00006501,-0 .00006077,-0.00061435,-0.00054008,-0.00036429,0.00016579,-0.03466096,- 0.01144430,-0.00002410,-0.00004369,-0.00027961,-0.00007484,0.00003231, -0.00000632,0.00006844,-0.00000073,0.00006148,0.00000372,0.00001293,-0 .00001638,-0.00000973,-0.00000158,-0.00000281,0.00002742,-0.00001700,0 .00000858,-0.00000543,0.00000246,-0.00000056,-0.00001717,0.00000328,0. 00000207,0.00005099,-0.00010143,-0.00000038,0.00002393,0.00003304,0.00 000500,0.00001527,0.00003633,-0.00002001,-0.00118066,-0.00010431,0.000 44695,-0.00160704,-0.00015065,0.00043044,-0.00017165,0.00002544,0.0001 3933,0.07558195,-0.15286600,-0.03773096,0.00309587,0.00222930,-0.00320 723,-0.08895390,0.19689942,0.00011824,-0.00061276,0.00071616,0.0000859 0,-0.00007408,-0.00009443,0.00007100,0.00047843,0.00003646,0.00103753, -0.00812589,0.00104156,-0.00009437,-0.00005342,0.00002046,-0.00002590, 0.00001726,0.00003031,-0.00000497,-0.00003074,-0.00000832,0.00000910,0 .00000001,0.00002181,0.00000561,0.00001180,0.00000493,-0.00005932,0.00 001067,0.00000044,0.00001116,-0.00000741,0.00000336,0.00001391,0.00001 240,-0.00000748,-0.00002117,-0.00002720,-0.00005001,0.00001520,-0.0000 1088,-0.00000292,-0.00001383,-0.00001141,0.00005482,0.00094326,0.00066 973,-0.00047589,-0.00072189,-0.00051662,0.00042230,0.00030007,0.000200 29,-0.00021788,0.02297002,-0.03942298,-0.04573380,0.01435414,-0.013026 67,-0.00847998,-0.02300286,0.04488388,0.05384068,-0.00219805,-0.005710 39,-0.00654325,0.00004911,0.00007880,0.00003735,-0.00113135,-0.0001045 9,0.00017299,-0.02408848,-0.01756836,-0.02197849,-0.00053779,-0.000268 80,0.00008114,0.00008270,-0.00008135,0.00001360,-0.00005277,0.00003553 ,-0.00001983,0.00000406,-0.00000483,0.00001129,0.00002181,-0.00000192, 0.00000476,-0.00005929,0.00001076,-0.00001030,0.00001072,-0.00000567,0 .00000040,0.00003022,-0.00000019,0.00000179,-0.00001804,0.00001613,-0. 00004576,0.00001166,-0.00001543,-0.00000032,-0.00000215,-0.00000634,0. 00002448,-0.00030627,-0.00006106,-0.00013726,0.00009471,-0.00000040,0. 00004317,0.00016573,-0.00002255,0.00003200,-0.08705262,0.02305177,-0.0 3822309,0.00536677,-0.00046452,0.00083892,-0.01427338,0.01336248,-0.01 362481,0.41345042,-0.00787155,-0.01128700,-0.00909825,0.00001256,0.000 37321,0.00022504,-0.00082466,-0.00091384,0.00054252,-0.01146390,0.0012 4241,-0.01297791,-0.00031913,-0.00038200,-0.00022811,0.00011609,-0.000 04025,0.00006254,-0.00014017,0.00005535,-0.00009064,-0.00000634,-0.000 01479,0.00002780,0.00002796,0.00000811,0.00000444,-0.00002757,0.000004 10,0.00000875,0.00000853,0.00000253,-0.00000172,0.00001305,-0.00001203 ,-0.00001617,-0.00002324,0.00009826,0.00006215,-0.00001911,-0.00001834 ,-0.00001197,0.00000671,-0.00002799,-0.00000424,0.00008468,0.00023597, 0.00009893,-0.00015012,-0.00008271,-0.00000558,-0.00010681,-0.00007783 ,-0.00004414,0.01312026,-0.06321519,0.01499357,0.00386042,-0.00067056, 0.01059600,0.01715116,-0.00983953,0.01451925,0.00885096,0.42321665,-0. 00516438,-0.00620945,-0.00444159,-0.00011552,-0.00011729,-0.00001004,0 .00049196,0.00025651,-0.00076121,-0.02391967,-0.01543007,-0.01039055,0 .00010672,-0.00054291,-0.00049107,-0.00000531,0.00002196,-0.00000182,0 .00001060,-0.00004534,0.00007161,0.00001822,0.00000126,-0.00000167,-0. 00000773,0.00000138,0.00000179,0.00000181,0.00000039,0.00001581,0.0000 0120,0.00000354,-0.00000303,-0.00000493,-0.00000583,-0.00001370,-0.000 00618,0.00004730,0.00006076,-0.00001542,-0.00000622,-0.00001281,0.0000 0724,-0.00001253,-0.00001777,0.00011817,0.00016271,0.00009877,-0.00007 996,-0.00003045,-0.00005429,-0.00010992,-0.00004682,-0.00005785,-0.032 02025,0.02361799,-0.10015538,-0.01216844,0.01201581,-0.03005064,-0.005 47743,0.00454870,0.00057118,-0.00324173,0.01478635,0.42383473,-0.00046 444,-0.00095197,-0.00013476,-0.00002986,0.00011449,0.00006444,-0.00006 647,-0.00012852,0.00001084,-0.00015275,0.00016533,-0.00083441,-0.00002 843,0.00002082,0.00004509,0.00003760,-0.00003208,-0.00002273,0.0000101 5,0.00003023,0.00001760,-0.00000597,-0.00000638,-0.00001242,-0.0000057 3,-0.00001234,-0.00000292,0.00003508,0.00000121,-0.00000465,-0.0000099 3,0.00000211,-0.00000020,-0.00001256,-0.00000877,0.00000418,0.00001766 ,0.00000536,0.00003565,-0.00001527,0.00000647,-0.00000031,0.00000095,0 .00000361,-0.00001748,0.00012417,0.00006697,0.00013332,-0.00007679,0.0 0000988,-0.00007684,-0.00013474,-0.00002773,-0.00001486,-0.00348265,-0 .00774187,-0.01917265,-0.00048519,0.00028525,-0.00071474,0.00011311,-0 .00009208,-0.00076194,-0.03373028,-0.00065433,0.00081001,0.03899648,0. 00035026,0.00035143,0.00043627,0.00001175,-0.00005319,-0.00002518,0.00 010036,0.00008522,-0.00003374,-0.00030331,-0.00008372,0.00035159,0.000 02447,-0.00006075,-0.00010014,-0.00002534,0.00000345,-0.00000882,0.000 03155,-0.00000112,0.00001580,-0.00000234,0.00000195,-0.00000746,-0.000 00613,-0.00000393,-0.00000220,0.00001808,-0.00000375,-0.00000272,-0.00 000441,0.00000069,0.00000095,-0.00000843,0.00000264,0.00000409,0.00001 687,-0.00003264,-0.00001785,0.00000599,0.00001245,0.00000664,-0.000002 68,0.00001155,0.00000037,0.00001870,-0.00005570,-0.00002702,0.00000699 ,0.00004648,0.00002760,-0.00001061,0.00004573,0.00001159,-0.00107939,0 .00354523,-0.00192245,0.00012638,-0.00001470,0.00008842,0.00035733,0.0 0064987,0.00070381,-0.00225461,-0.12660835,-0.09093405,0.00389001,0.16 361712,-0.00059496,-0.00066414,-0.00032872,0.00001452,0.00002194,0.000 01804,-0.00015346,0.00006408,0.00005301,-0.00042096,0.00004607,-0.0009 1654,-0.00001619,0.00001207,0.00006340,0.00001206,-0.00002837,-0.00002 038,0.00002004,0.00001509,0.00001191,-0.00000334,-0.00000269,-0.000007 31,-0.00000476,-0.00000825,-0.00000116,0.00001257,0.00000293,-0.000016 10,-0.00000411,-0.00000070,0.00000289,0.00000043,0.00000166,0.00001316 ,0.00000809,-0.00001815,-0.00003802,0.00000496,0.00000508,0.00001343,- 0.00000725,0.00000669,0.00000703,0.00000658,-0.00001641,-0.00008781,-0 .00002650,-0.00000030,0.00003991,0.00003353,0.00001432,0.00006234,-0.0 1165145,-0.01062203,-0.02648805,-0.00054532,0.00028093,-0.00103019,-0. 00046451,0.00000379,0.00018378,-0.00109941,-0.09084606,-0.11871869,0.0 0736713,0.10613249,0.15007242,-0.00025443,-0.00026619,-0.00027971,0.00 000735,0.00003418,0.00001770,-0.00012022,0.00009074,0.00009629,-0.0003 7547,-0.00002188,-0.00044573,-0.00004732,-0.00022549,-0.00020930,0.000 02128,-0.00005063,-0.00004215,0.00004703,0.00003650,0.00003267,-0.0000 0751,-0.00000596,-0.00002056,-0.00000927,-0.00001904,-0.00000512,0.000 03489,0.00000501,-0.00001298,-0.00001231,-0.00000131,0.00000066,-0.000 01021,-0.00000376,0.00001194,0.00001735,-0.00002804,-0.00001651,-0.000 00417,0.00000812,0.00000565,-0.00000956,0.00001185,-0.00000364,0.00003 953,-0.00001668,-0.00000081,-0.00001500,0.00001544,-0.00000310,-0.0000 1307,0.00000397,0.00001623,-0.03041156,0.00836358,-0.00661633,0.000451 01,0.00014695,-0.00020213,-0.00096980,0.00053164,-0.00105933,-0.185398 25,0.01127134,0.06409268,-0.00335031,0.00435277,0.00663462,0.23227695, -0.00022364,-0.00062353,-0.00053077,-0.00001752,0.00001768,0.00000084, -0.00010035,0.00005615,0.00000227,0.00036098,-0.00018024,0.00037353,-0 .00026070,-0.00017503,-0.00018839,0.00002998,-0.00003859,-0.00002722,0 .00002295,0.00002307,0.00001729,-0.00000446,-0.00000295,-0.00001154,-0 .00000289,-0.00001114,-0.00000211,0.00001188,0.00000275,-0.00001100,-0 .00000582,-0.00000131,0.00000076,-0.00000076,-0.00000206,0.00000926,0. 00001077,-0.00002544,-0.00001943,0.00000161,0.00000616,0.00000521,-0.0 0000435,0.00001048,0.00000040,0.00001259,-0.00002603,-0.00001741,0.000 00424,0.00002296,0.00000089,0.00000301,0.00000264,0.00002125,0.0088153 1,0.00165022,0.00227759,0.00052211,0.00044877,0.00042795,0.00040071,-0 .00010459,0.00025614,0.01231854,-0.03436665,-0.00747269,0.01448679,-0. 00230675,-0.01082109,-0.01342082,0.04442922,-0.00000857,-0.00048300,-0 .00051877,-0.00000224,0.00006643,0.00001696,-0.00019830,-0.00002833,0. 00017591,0.00027719,0.00020789,-0.00033893,-0.00033195,-0.00024843,-0. 00003924,0.00004137,-0.00004212,-0.00001182,-0.00000403,0.00002441,-0. 00000170,-0.00000351,-0.00000354,-0.00000325,0.00000262,-0.00000750,-0 .00000074,-0.00000099,0.00000252,-0.00000794,-0.00000194,-0.00000179,0 .00000097,0.00000165,-0.00000192,0.00000516,0.00000105,-0.00000868,-0. 00000909,0.00000050,0.00000132,0.00000260,-0.00000011,0.00000390,0.000 00329,-0.00002366,-0.00004064,0.00001349,0.00002712,0.00001057,-0.0000 1747,-0.00000429,0.00000529,0.00000763,-0.01937438,0.00499680,0.001257 57,-0.00114098,0.00039387,0.00023175,-0.00090687,0.00055545,-0.0011355 6,0.06483858,-0.00772625,-0.05900984,0.01632502,-0.00714994,-0.0089316 6,-0.07473856,-0.00214531,0.07655128,-0.00063335,-0.00094103,-0.018034 13,-0.00003296,-0.00001128,-0.00016788,-0.00079023,0.00027041,-0.00036 708,-0.00343147,0.00171797,-0.00840448,-0.00026845,-0.00008193,0.00002 599,-0.00002473,0.00005168,0.00009294,-0.00008150,-0.00004283,-0.00008 273,0.00001217,0.00000926,0.00003960,0.00003226,0.00003461,0.00001766, -0.00010664,0.00000525,0.00000351,0.00002836,-0.00000113,-0.00000179,0 .00005910,0.00000732,-0.00000954,-0.00004030,0.00005298,-0.00003852,0. 00001694,-0.00003002,-0.00000628,0.00000459,-0.00002124,0.00002720,-0. 00022150,0.00011500,-0.00020431,0.00004310,-0.00006637,0.00003796,0.00 013710,-0.00012886,0.00001619,0.00441031,0.01220323,-0.00709067,-0.000 99564,0.00034775,-0.00086919,-0.00056417,0.00000058,-0.00069837,-0.065 37294,-0.02010547,0.01013945,0.00272614,-0.00456091,0.00029713,-0.0124 4619,-0.02198607,0.01426576,0.43128501,-0.00313625,0.01009841,-0.01474 181,-0.00001476,0.00018841,-0.00002922,-0.00036442,0.00021246,0.000177 65,0.00329570,-0.00218274,0.00578364,-0.00019924,-0.00056019,-0.000096 08,0.00012258,-0.00018663,-0.00010854,0.00009290,0.00009017,0.00010521 ,-0.00000653,-0.00002053,-0.00004517,-0.00001267,-0.00005839,-0.000003 14,0.00005707,0.00001727,-0.00004246,-0.00002392,-0.00000675,0.0000034 1,-0.00001044,-0.00001889,0.00003351,0.00002636,-0.00005688,-0.0000336 1,-0.00000720,0.00001500,0.00001344,-0.00001436,0.00002577,-0.00000350 ,0.00011401,-0.00007936,0.00003448,-0.00000555,0.00004235,-0.00002042, -0.00005612,0.00002266,0.00003680,0.00578092,-0.00808987,0.01275277,0. 00013071,-0.00001665,-0.00018313,0.00010942,0.00004279,0.00011187,-0.0 2043055,-0.12838163,0.03814298,-0.00807348,-0.03543590,0.00378243,-0.0 1036723,-0.00690189,0.00957548,-0.00498438,0.40129453,-0.01778985,-0.0 0496820,-0.04324416,0.00021720,-0.00008459,0.00007750,-0.00014589,-0.0 0057339,-0.00094277,-0.00883802,0.00300921,-0.01169839,0.00058049,0.00 005648,-0.00061868,-0.00026060,0.00036854,0.00018366,-0.00017474,-0.00 026587,-0.00008220,0.00003687,0.00004358,0.00008281,-0.00000146,0.0001 1220,-0.00000073,-0.00007695,-0.00004858,0.00012023,0.00003958,0.00001 627,-0.00001097,-0.00002332,0.00003550,-0.00009440,-0.00005476,0.00011 106,0.00016751,-0.00000415,-0.00001921,-0.00005200,0.00004063,-0.00005 188,-0.00001647,-0.00007668,0.00003300,0.00022603,0.00005490,-0.000069 32,-0.00005123,0.00000806,0.00002116,-0.00021730,-0.00182394,0.0166583 3,-0.01281900,-0.00113045,0.00033850,-0.00080563,-0.00031337,-0.000103 59,-0.00074286,0.01197237,0.03976584,-0.08203509,-0.00256066,-0.008609 80,0.00613261,0.01236672,0.01571754,-0.00725907,0.00943586,-0.01040387 ,0.42106614,0.00010191,0.00015876,0.00064882,-0.00004715,0.00005377,0. 00007533,0.00025829,-0.00026391,-0.00019266,-0.00049400,0.00038728,-0. 00035689,0.00006813,0.00001203,-0.00005890,-0.00001633,0.00003791,-0.0 0000709,0.00001018,-0.00002822,0.00003558,0.00000108,0.00000291,-0.000 00505,-0.00002005,0.00000179,-0.00001638,0.00006279,-0.00002057,0.0000 3934,-0.00001003,0.00000482,-0.00000128,-0.00006460,0.00000393,-0.0000 2584,0.00001329,-0.00000643,0.00009172,-0.00001690,0.00002082,-0.00001 478,0.00001160,0.00000215,-0.00002439,0.00001391,-0.00009129,0.0002199 6,0.00001801,0.00003850,-0.00006075,-0.00019977,0.00023325,-0.00006592 ,0.00003076,-0.00009232,0.00014807,-0.00004259,0.00000770,0.00002656,0 .00002926,-0.00003800,-0.00009893,-0.00640862,-0.00817924,0.01210539,0 .00006985,-0.00062934,0.00009843,-0.00007215,-0.00045819,0.00054392,-0 .12958122,0.02502530,0.08626880,0.15305288,-0.00023015,-0.00057538,-0. 00020886,0.00005302,-0.00007553,0.00000463,-0.00004430,0.00007851,0.00 003303,0.00007455,-0.00001275,0.00021835,0.00006292,0.00002750,0.00008 931,-0.00003004,0.00003300,0.00000596,-0.00000679,-0.00003981,-0.00000 320,0.00000377,0.00000760,0.00000750,-0.00000471,0.00001617,-0.0000089 7,-0.00001330,-0.00000919,0.00001545,0.00000496,0.00000135,-0.00000070 ,-0.00000426,0.00001847,-0.00001029,-0.00000793,0.00000031,-0.00002691 ,0.00000983,-0.00000309,0.00000165,-0.00000316,-0.00000344,0.00000970, -0.00007368,-0.00004096,-0.00008775,0.00002703,-0.00002265,0.00004512, 0.00018334,-0.00002857,0.00001406,0.00004298,-0.00010017,-0.00002235,- 0.00001847,0.00001714,-0.00000601,-0.00008215,-0.00003880,0.00004634,- 0.01706412,-0.00490957,0.01821019,-0.00083560,-0.00031001,0.00063862,- 0.00075389,-0.00211127,0.00113402,0.02507136,-0.03613439,-0.02075732,- 0.02273580,0.05704950,-0.00002141,-0.00036286,-0.00020438,-0.00000511, -0.00001655,0.00001862,-0.00005028,0.00006209,-0.00015899,-0.00050930, 0.00022720,-0.00047825,0.00009036,-0.00002646,-0.00001817,-0.00001240, -0.00002368,-0.00003844,0.00005072,0.00002270,0.00002867,-0.00000213,- 0.00000296,-0.00001660,-0.00001115,-0.00001720,0.00000380,0.00002938,0 .00000759,-0.00003619,-0.00000620,-0.00000177,0.00000573,0.00000385,-0 .00000559,0.00003515,0.00002570,-0.00003705,-0.00004373,0.00000646,0.0 0000660,0.00002225,-0.00000445,0.00001152,-0.00000168,0.00007738,-0.00 002570,-0.00004949,-0.00002767,0.00002116,-0.00000063,-0.00012749,0.00 007857,0.00009957,-0.00015936,-0.00029981,-0.00002144,0.00005320,0.000 02001,-0.00000682,0.00000799,0.00006708,0.00001267,0.01763266,0.009944 37,-0.01549656,-0.00003047,-0.00010103,0.00054300,0.00068244,0.0016124 4,-0.00044277,0.08579569,-0.01979686,-0.11289010,-0.10886498,0.0271286 3,0.14275895,-0.00028288,-0.00038141,-0.00053294,0.00000485,0.00000484 ,0.00002205,-0.00002625,0.00004082,0.00003065,0.00006325,-0.00011521,- 0.00019704,0.00006671,-0.00002839,-0.00000255,-0.00000124,-0.00001744, -0.00002764,0.00003353,0.00001254,0.00002122,-0.00000623,-0.00000269,- 0.00001295,-0.00001047,-0.00000943,-0.00000653,0.00003088,-0.00000053, -0.00000119,-0.00000966,0.00000023,0.00000001,-0.00001534,0.00000061,0 .00000197,0.00001124,-0.00001613,0.00000003,-0.00000547,0.00000722,0.0 0000143,-0.00000631,0.00000714,-0.00000468,0.00002580,-0.00001011,0.00 001185,-0.00001411,0.00001025,-0.00000343,-0.00001553,0.00001012,-0.00 000836,-0.00003794,-0.00083250,0.00046370,0.00009791,-0.00001191,-0.00 001156,0.00001378,0.00003352,0.00006888,0.00252733,0.00460976,-0.00304 789,0.00007202,0.00021410,0.00014284,0.00068012,-0.00050068,0.00032813 ,-0.15435256,0.04345095,-0.07387364,-0.02238270,0.00838827,-0.00394932 ,0.18453515,-0.00052249,-0.00054146,-0.00020760,0.00001993,-0.00003884 ,-0.00000928,0.00017308,-0.00010298,-0.00000862,-0.00060716,0.00033709 ,-0.00112344,0.00002828,-0.00000920,-0.00003865,-0.00004888,0.00007001 ,0.00004696,-0.00003432,-0.00003801,-0.00003336,0.00000415,0.00000821, 0.00001737,0.00000434,0.00002346,0.00000011,-0.00001745,-0.00000871,0. 00001762,0.00000870,0.00000377,-0.00000087,0.00000090,0.00000863,-0.00 001276,-0.00000673,0.00001819,0.00001509,0.00000333,-0.00000301,-0.000 00292,0.00000649,-0.00000917,-0.00000031,-0.00000972,0.00001980,-0.000 00365,-0.00000447,-0.00001235,0.00000986,0.00001412,0.00000342,-0.0000 0499,-0.00072369,-0.00242939,0.00107623,0.00020264,-0.00008661,0.00021 396,0.00006505,-0.00002789,0.00016322,0.01498657,-0.01833862,0.0192522 5,0.00019310,-0.00095225,0.00034203,0.00013078,0.00009224,0.00071046,0 .04357349,-0.04677257,0.02667899,0.00725009,0.00130905,0.00098388,-0.0 4884801,0.06856912,-0.00030259,-0.00068665,-0.00042210,-0.00001714,0.0 0000507,0.00000445,0.00004439,0.00000390,-0.00001853,-0.00010028,0.000 61447,-0.00066970,-0.00004622,-0.00000593,-0.00001986,-0.00000524,-0.0 0000479,-0.00000693,0.00001761,0.00001068,0.00000355,-0.00000290,-0.00 000169,-0.00000446,-0.00000425,-0.00000579,0.00000089,0.00001548,0.000 00237,-0.00000990,-0.00000357,-0.00000061,0.00000229,-0.00000456,-0.00 000222,0.00000925,0.00000819,-0.00001307,-0.00000889,-0.00000065,0.000 00371,0.00000569,-0.00000203,0.00000414,-0.00000013,0.00003405,-0.0000 1790,0.00000795,-0.00000601,0.00000662,0.00000097,-0.00002206,0.000019 26,0.00000810,-0.00041957,0.00087551,-0.00079144,-0.00003757,0.0000331 9,-0.00004081,-0.00008206,0.00006532,-0.00010115,-0.01106019,0.0163237 8,-0.01079070,0.00003666,0.00029600,0.00013369,-0.00008794,0.00055151, -0.00046558,-0.07163942,0.02616364,-0.07825440,0.00990449,-0.00326564, 0.00667650,0.09446558,-0.03379530,0.09939961,-0.06117807,0.01650406,-0 .02617627,-0.00075051,0.00125558,-0.00033108,-0.00428293,0.00065288,-0 .00115734,0.00716288,0.02018757,-0.01538320,0.00068088,-0.01027553,0.0 1588546,0.00002737,-0.00013638,0.00010427,-0.00012511,0.00003913,-0.00 001394,0.00001650,-0.00001262,0.00002947,0.00005245,-0.00001032,0.0000 4547,-0.00009616,0.00002597,-0.00003840,0.00001645,-0.00000751,0.00000 177,0.00006845,-0.00002962,0.00000458,-0.00000736,0.00001056,-0.000055 63,0.00001380,-0.00002067,-0.00000087,0.00000393,-0.00000850,0.0000250 0,0.00021288,-0.00003055,0.00004190,-0.00000662,-0.00002919,0.00001831 ,0.00001359,-0.00006976,0.00003573,-0.00119497,0.00156973,0.00314160,- 0.00042404,-0.00029750,0.00011647,0.00054701,0.00039740,0.00021034,-0. 00083572,-0.00886294,-0.00174034,-0.00017263,-0.00047480,0.00025910,-0 .00010780,0.00003856,0.00010413,-0.06336308,-0.01498301,-0.01231935,0. 00498952,0.00835605,0.00971278,-0.01142945,-0.01488174,-0.02003881,0.4 1000045,0.00794269,-0.07962243,0.10809524,0.00093586,0.00043062,0.0005 0084,-0.00050222,-0.00202740,-0.00071673,0.02011766,-0.03785463,0.0147 5405,0.00137352,0.00145756,0.01116406,-0.00054520,0.00039382,0.0002525 5,-0.00015054,-0.00026084,-0.00007926,0.00004433,0.00004361,0.00008164 ,0.00000477,0.00007292,0.00004842,-0.00001804,-0.00002218,0.00005700,0 .00003581,0.00000935,-0.00000050,-0.00000931,0.00000621,-0.00004138,-0 .00002395,0.00005167,0.00009656,0.00000996,-0.00001229,-0.00002010,0.0 0003146,-0.00004245,-0.00002165,0.00020484,0.00000743,0.00012090,-0.00 001275,-0.00007477,-0.00004475,-0.00004734,0.00002226,-0.00009535,0.00 263196,-0.00506421,0.00293168,-0.00037532,0.00016359,-0.00011033,-0.00 052514,-0.00043443,-0.00017688,-0.00811273,-0.02498978,-0.00864072,-0. 00065518,-0.00209026,0.00150013,0.00020261,0.00014086,0.00020380,-0.01 907055,-0.10448985,-0.04429260,0.00032044,-0.01252967,-0.01800316,-0.0 0562380,-0.00044878,-0.00618548,-0.02919596,0.45393704,-0.01388613,0.0 7735138,-0.19592891,-0.00077938,0.00012848,-0.00005748,-0.00038049,0.0 0004001,-0.00088894,-0.01593355,0.02779159,-0.00917342,0.00776574,0.01 626255,-0.02796831,-0.00014224,0.00006844,0.00000093,0.00003215,-0.000 02924,-0.00003418,-0.00000727,0.00000794,0.00000008,-0.00001233,0.0000 2228,-0.00002099,0.00001740,-0.00002089,0.00003304,-0.00000039,0.00000 672,-0.00000333,-0.00002852,0.00002135,-0.00002201,0.00000724,-0.00001 975,0.00002230,0.00000401,0.00000642,-0.00000706,0.00000435,-0.0000035 8,-0.00001469,0.00008706,-0.00003905,0.00005829,0.00001823,0.00002045, -0.00001763,-0.00000955,0.00004747,-0.00002484,-0.00162655,-0.00142902 ,0.00085321,0.00000804,-0.00029952,0.00018003,0.00009282,-0.00005345,0 .00004304,0.00089897,0.00039769,0.00946437,-0.00044653,0.00111107,-0.0 0096662,-0.00026646,-0.00010392,-0.00001132,-0.00860503,-0.02628897,-0 .07678214,0.00039628,-0.02140432,-0.02002518,-0.01361997,-0.01304082,- 0.01432135,-0.01914629,-0.08297414,0.43097358,-0.00519804,0.01131518,- 0.00708341,0.00000908,-0.00003551,0.00000938,-0.00002100,0.00002674,-0 .00001386,0.00029196,0.00064214,-0.00006488,0.00040351,-0.00056829,0.0 0010763,-0.00004678,0.00003816,-0.00002239,0.00002549,-0.00001112,0.00 000484,-0.00000854,0.00000226,-0.00000933,-0.00001583,0.00000351,-0.00 000718,0.00002634,-0.00000338,0.00000048,-0.00000779,0.00000085,-0.000 00078,-0.00001137,0.00000410,0.00000259,0.00001009,-0.00001704,-0.0000 0116,-0.00000351,0.00000598,0.00000196,-0.00000504,0.00000642,-0.00000 434,0.00001143,-0.00002702,0.00000197,-0.00000142,0.00001114,-0.000004 92,-0.00000784,0.00000740,-0.00000090,-0.00007196,0.00012102,0.0000322 5,0.00004277,-0.00000882,-0.00002665,0.00001283,0.00003770,0.00000185, -0.00028314,-0.00036679,-0.00044725,-0.00001321,-0.00008065,0.00009306 ,0.00008157,-0.00006506,-0.00005770,0.00501584,-0.00110645,0.00039851, -0.00022000,-0.00034599,-0.00041826,0.00078748,-0.00057432,-0.00022740 ,-0.12350004,0.09156903,0.00636954,0.14472232,0.01426410,-0.01441098,0 .01293891,0.00003102,-0.00007624,-0.00004906,0.00021429,-0.00011457,-0 .00005112,-0.00057109,-0.00039148,0.00052212,0.00015677,0.00006714,0.0 0043384,-0.00007855,0.00013989,0.00009174,-0.00007622,-0.00008223,-0.0 0005610,0.00000862,0.00001774,0.00003316,0.00000937,0.00004551,0.00000 839,-0.00004494,-0.00001285,0.00002689,0.00001721,0.00000575,-0.000002 03,0.00001181,0.00000980,-0.00002168,-0.00002138,0.00004084,0.00003500 ,0.00000336,-0.00000924,-0.00000938,0.00001386,-0.00001670,0.00000053, -0.00005829,0.00004270,0.00001268,0.00001106,-0.00002200,-0.00000123,0 .00000840,-0.00001118,-0.00003608,0.00021501,-0.00014505,0.00000896,-0 .00001624,-0.00002770,0.00001497,-0.00004422,-0.00007526,-0.00001923,- 0.00007165,-0.00027074,-0.00048040,-0.00005296,-0.00013915,0.00003748, -0.00002042,-0.00003737,-0.00000343,0.01061122,-0.02506158,-0.01160458 ,-0.00053844,-0.00125855,-0.00124341,0.00002674,0.00000670,-0.00025903 ,0.08868512,-0.12497659,-0.00768172,-0.11215014,0.16151167,-0.01963316 ,0.02085823,-0.00894721,-0.00005441,0.00013723,0.00001580,-0.00027447, 0.00001419,0.00001197,0.00219526,0.00178114,-0.00088287,-0.00075591,0. 00029362,-0.00010061,0.00008895,-0.00006073,-0.00004021,0.00000685,0.0 0003144,0.00002865,-0.00000194,-0.00000723,-0.00001112,-0.00000401,-0. 00001728,0.00000128,0.00000486,0.00000825,-0.00002048,-0.00000568,-0.0 0000363,0.00000163,0.00000425,-0.00000794,0.00001318,0.00000447,-0.000 00862,-0.00001839,-0.00000232,0.00000105,0.00000479,-0.00000389,0.0000 0657,0.00000468,0.00000311,-0.00003220,0.00001488,-0.00000208,0.000007 33,-0.00000029,-0.00001010,0.00000311,0.00001982,-0.00048663,0.0008912 3,0.00035412,-0.00003878,-0.00007143,0.00002579,0.00016947,0.00015698, 0.00004779,-0.00006627,-0.00041966,-0.00059934,-0.00003510,-0.00009688 ,0.00005914,0.00000280,0.00006827,-0.00002544,0.00637166,-0.01599619,- 0.00329435,-0.00026425,-0.00097416,-0.00082224,0.00000081,-0.00077696, 0.00012436,0.00749914,-0.00847989,-0.03454681,-0.00439687,0.00739073,0 .04657477,0.00313163,-0.00369244,0.00656620,-0.00025794,0.00003491,-0. 00000633,-0.00042206,-0.00001250,-0.00004759,0.00012954,0.00006007,-0. 00040636,0.00010524,0.00039696,-0.00060534,-0.00020562,0.00016176,-0.0 0017627,0.00005232,-0.00011910,-0.00001157,-0.00000853,0.00002271,-0.0 0000413,-0.00006656,0.00004228,-0.00004454,0.00007768,-0.00003726,0.00 004597,-0.00000717,0.00000986,-0.00000080,-0.00006701,0.00004399,-0.00 001098,0.00000488,-0.00002167,0.00004283,-0.00000346,0.00001587,-0.000 00094,0.00000111,-0.00000004,-0.00001966,-0.00009264,-0.00015419,0.000 02938,0.00004657,0.00000917,-0.00001655,0.00003771,0.00008290,-0.00001 604,0.00000966,-0.00011264,0.00004791,-0.00002764,-0.00001599,-0.00001 153,0.00000153,-0.00003654,-0.00002971,-0.00006448,-0.00001192,-0.0003 3010,0.00003442,-0.00008250,-0.00001224,-0.00002195,0.00001156,0.00004 049,-0.01146408,-0.01440922,-0.00195394,0.00084491,-0.00002405,0.00003 094,-0.00035454,-0.00038623,-0.00041491,-0.15632934,-0.06055606,0.0591 8936,-0.02202546,-0.00054391,0.00968458,0.18694064,-0.01054310,-0.0055 9003,0.01346709,0.00028035,-0.00004906,0.00006971,0.00012998,-0.000418 10,0.00019467,0.00100765,-0.00167697,0.00072403,0.00006263,-0.00050903 ,0.00093294,-0.00000385,0.00016146,0.00011271,-0.00008733,-0.00010006, -0.00004608,-0.00000131,0.00001734,0.00002990,-0.00000688,0.00006318,- 0.00000192,-0.00005717,-0.00001522,0.00001939,0.00001216,0.00000706,-0 .00000311,0.00002588,0.00001770,-0.00001734,-0.00001879,0.00003145,0.0 0000935,0.00000312,-0.00001084,-0.00000457,0.00000644,-0.00001094,0.00 000839,-0.00007217,0.00005512,-0.00003643,0.00000912,-0.00002085,0.000 02159,0.00004465,-0.00006108,-0.00001546,0.00012712,0.00036751,0.00012 893,-0.00004760,-0.00002525,0.00001531,0.00004411,-0.00000776,0.000030 86,-0.00046123,-0.00078928,-0.00109493,-0.00000828,-0.00022207,0.00012 124,-0.00000400,0.00001217,-0.00000096,-0.02203981,-0.01759619,-0.0011 1464,-0.00047956,-0.00035417,-0.00022978,-0.00041956,-0.00065047,-0.00 073509,-0.05839473,-0.06179545,0.03010562,0.01156867,0.00525128,-0.004 69699,0.07932388,0.08391831,0.01920208,0.01585581,-0.02179848,-0.00018 059,-0.00004825,-0.00007102,-0.00019123,0.00050129,0.00006686,-0.00063 263,0.00059439,0.00014854,0.00014374,0.00213850,-0.00182056,-0.0001633 6,-0.00002009,-0.00015474,0.00005041,0.00006261,-0.00004076,-0.0000154 2,-0.00000437,-0.00001951,0.00000428,-0.00003117,0.00002673,0.00001908 ,0.00002778,-0.00005601,-0.00000663,-0.00000847,0.00000297,0.00003085, -0.00002743,0.00004111,0.00000795,-0.00003043,-0.00005246,0.00000269,0 .00000105,0.00001661,-0.00001093,0.00001378,0.00000508,0.00000788,-0.0 0000257,-0.00011673,-0.00000860,0.00001601,0.00000626,0.00001157,-0.00 005779,0.00006726,-0.00001647,0.00015650,-0.00052347,0.00007511,0.0000 3619,-0.00005232,-0.00004100,0.00002968,-0.00000112,-0.00055254,-0.000 88841,-0.00100594,-0.00000647,-0.00014584,0.00014098,0.00004978,0.0000 0758,-0.00003576,-0.01034735,-0.00892513,0.00385627,-0.00054482,-0.000 82612,0.00054654,-0.00025992,-0.00046879,-0.00045134,0.05916894,0.0300 7580,-0.06081435,0.00576247,-0.00003706,0.00200670,-0.07155901,-0.0379 9514,0.08008212||-0.00000626,-0.00000448,0.00000403,0.00000002,0.00000 094,-0.00000302,-0.00002050,0.00000312,0.00001294,0.00002675,-0.000001 09,-0.00000582,0.00000517,-0.00000037,-0.00000277,-0.00000146,0.000000 50,-0.00000342,-0.00000419,0.00000347,0.00000286,-0.00000003,-0.000000 89,0.00000371,0.00000093,0.00000223,-0.00000043,0.00000610,-0.00000117 ,-0.00000290,0.00000328,-0.00000099,0.00000182,-0.00000323,0.00000190, -0.00000692,-0.00000396,-0.00000318,0.00000892,0.00000093,-0.00000389, -0.00000523,-0.00000173,0.00000076,-0.00000303,0.00000068,0.00000307,- 0.00000677,-0.00000104,-0.00000391,0.00000143,0.00000355,0.00000113,0. 00000702,-0.00000021,0.00000936,-0.00000977,-0.00000036,-0.00000226,0. 00000570,-0.00000164,0.00000223,0.00000177,-0.00000646,-0.00000158,-0. 00000341,0.00000003,0.00000009,-0.00000073,0.00000257,0.00000066,-0.00 000057,-0.00001083,0.00000184,0.00000655,0.00000436,-0.00000200,-0.000 00400,0.00000526,-0.00000150,-0.00000092,0.00000160,-0.00000279,-0.000 00122,-0.00000059,-0.00000116,0.00000307,0.00000128,-0.00000002,0.0000 0109|||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 19 21:22:10 2018.