Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12672. 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 17-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_pm6_llt15_ freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.0213 -0.67102 -0.65897 C -2.0213 0.67102 -0.65897 C -0.793 1.30237 -0.02952 C -0.793 -1.30237 -0.02952 H -2.80165 -1.30833 -1.04283 H -2.80165 1.30833 -1.04282 H -0.81854 2.40916 -0.0406 H -0.81854 -2.40916 -0.0406 C -0.6934 -0.77208 1.42428 H -1.54 -1.15927 2.01699 H 0.22536 -1.1668 1.89398 C -0.6934 0.77208 1.42428 H 0.22536 1.1668 1.89399 H -1.53999 1.15927 2.01699 C 2.29448 0. 0.33639 H 3.34953 0. 0.0269 H 2.11874 0. 1.42141 O 1.67524 -1.15774 -0.2514 O 1.67524 1.15774 -0.2514 C 0.41763 -0.77874 -0.85071 H 0.4557 -1.23102 -1.86019 C 0.41764 0.77874 -0.85071 H 0.4557 1.23102 -1.86019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,4) 1.5177 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5177 estimate D2E/DX2 ! ! R5 R(2,6) 1.0782 estimate D2E/DX2 ! ! R6 R(3,7) 1.1071 estimate D2E/DX2 ! ! R7 R(3,12) 1.5507 estimate D2E/DX2 ! ! R8 R(3,22) 1.5538 estimate D2E/DX2 ! ! R9 R(4,8) 1.1071 estimate D2E/DX2 ! ! R10 R(4,9) 1.5507 estimate D2E/DX2 ! ! R11 R(4,20) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1036 estimate D2E/DX2 ! ! R13 R(9,11) 1.1048 estimate D2E/DX2 ! ! R14 R(9,12) 1.5442 estimate D2E/DX2 ! ! R15 R(12,13) 1.1048 estimate D2E/DX2 ! ! R16 R(12,14) 1.1036 estimate D2E/DX2 ! ! R17 R(15,16) 1.0995 estimate D2E/DX2 ! ! R18 R(15,17) 1.0992 estimate D2E/DX2 ! ! R19 R(15,18) 1.4385 estimate D2E/DX2 ! ! R20 R(15,19) 1.4385 estimate D2E/DX2 ! ! R21 R(18,20) 1.4437 estimate D2E/DX2 ! ! R22 R(19,22) 1.4437 estimate D2E/DX2 ! ! R23 R(20,21) 1.1068 estimate D2E/DX2 ! ! R24 R(20,22) 1.5575 estimate D2E/DX2 ! ! R25 R(22,23) 1.1068 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5811 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2354 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.177 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5811 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2354 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1771 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1432 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3695 estimate D2E/DX2 ! ! A9 A(2,3,22) 105.7354 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.654 estimate D2E/DX2 ! ! A11 A(7,3,22) 110.4622 estimate D2E/DX2 ! ! A12 A(12,3,22) 109.2812 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1432 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3695 estimate D2E/DX2 ! ! A15 A(1,4,20) 105.7354 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.654 estimate D2E/DX2 ! ! A17 A(8,4,20) 110.4622 estimate D2E/DX2 ! ! A18 A(9,4,20) 109.2812 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.5279 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.2576 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9969 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.515 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.5387 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.9334 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9969 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2576 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.5279 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.9334 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.5388 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5149 estimate D2E/DX2 ! ! A31 A(16,15,17) 115.5495 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.3403 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.3403 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.5437 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.5437 estimate D2E/DX2 ! ! A36 A(18,15,19) 107.1854 estimate D2E/DX2 ! ! A37 A(15,18,20) 109.4702 estimate D2E/DX2 ! ! A38 A(15,19,22) 109.4702 estimate D2E/DX2 ! ! A39 A(4,20,18) 111.7676 estimate D2E/DX2 ! ! A40 A(4,20,21) 111.7848 estimate D2E/DX2 ! ! A41 A(4,20,22) 109.6949 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9675 estimate D2E/DX2 ! ! A43 A(18,20,22) 105.2192 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.119 estimate D2E/DX2 ! ! A45 A(3,22,19) 111.7676 estimate D2E/DX2 ! ! A46 A(3,22,20) 109.6948 estimate D2E/DX2 ! ! A47 A(3,22,23) 111.7847 estimate D2E/DX2 ! ! A48 A(19,22,20) 105.2192 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.9675 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.119 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.06 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 179.06 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.8993 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 57.5134 estimate D2E/DX2 ! ! D7 D(2,1,4,20) -59.0754 estimate D2E/DX2 ! ! D8 D(5,1,4,8) 0.7677 estimate D2E/DX2 ! ! D9 D(5,1,4,9) -121.6182 estimate D2E/DX2 ! ! D10 D(5,1,4,20) 121.793 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.8993 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -57.5134 estimate D2E/DX2 ! ! D13 D(1,2,3,22) 59.0754 estimate D2E/DX2 ! ! D14 D(6,2,3,7) -0.7677 estimate D2E/DX2 ! ! D15 D(6,2,3,12) 121.6182 estimate D2E/DX2 ! ! D16 D(6,2,3,22) -121.793 estimate D2E/DX2 ! ! D17 D(2,3,12,9) 54.7147 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 176.7118 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -66.9672 estimate D2E/DX2 ! ! D20 D(7,3,12,9) 178.6325 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -59.3703 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 56.9506 estimate D2E/DX2 ! ! D23 D(22,3,12,9) -59.5192 estimate D2E/DX2 ! ! D24 D(22,3,12,13) 62.4779 estimate D2E/DX2 ! ! D25 D(22,3,12,14) 178.7989 estimate D2E/DX2 ! ! D26 D(2,3,22,19) -172.2584 estimate D2E/DX2 ! ! D27 D(2,3,22,20) -55.9523 estimate D2E/DX2 ! ! D28 D(2,3,22,23) 71.6706 estimate D2E/DX2 ! ! D29 D(7,3,22,19) 64.9923 estimate D2E/DX2 ! ! D30 D(7,3,22,20) -178.7015 estimate D2E/DX2 ! ! D31 D(7,3,22,23) -51.0787 estimate D2E/DX2 ! ! D32 D(12,3,22,19) -56.9714 estimate D2E/DX2 ! ! D33 D(12,3,22,20) 59.3347 estimate D2E/DX2 ! ! D34 D(12,3,22,23) -173.0425 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 66.9672 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -176.7118 estimate D2E/DX2 ! ! D37 D(1,4,9,12) -54.7146 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -56.9507 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 59.3703 estimate D2E/DX2 ! ! D40 D(8,4,9,12) -178.6325 estimate D2E/DX2 ! ! D41 D(20,4,9,10) -178.7989 estimate D2E/DX2 ! ! D42 D(20,4,9,11) -62.4779 estimate D2E/DX2 ! ! D43 D(20,4,9,12) 59.5193 estimate D2E/DX2 ! ! D44 D(1,4,20,18) 172.2583 estimate D2E/DX2 ! ! D45 D(1,4,20,21) -71.6707 estimate D2E/DX2 ! ! D46 D(1,4,20,22) 55.9522 estimate D2E/DX2 ! ! D47 D(8,4,20,18) -64.9923 estimate D2E/DX2 ! ! D48 D(8,4,20,21) 51.0787 estimate D2E/DX2 ! ! D49 D(8,4,20,22) 178.7016 estimate D2E/DX2 ! ! D50 D(9,4,20,18) 56.9714 estimate D2E/DX2 ! ! D51 D(9,4,20,21) 173.0424 estimate D2E/DX2 ! ! D52 D(9,4,20,22) -59.3347 estimate D2E/DX2 ! ! D53 D(4,9,12,3) 0.0 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.9965 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 121.0776 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -121.0776 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.926 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 0.0001 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 120.9965 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9259 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -133.5143 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 100.3085 estimate D2E/DX2 ! ! D64 D(19,15,18,20) -18.4652 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 133.5144 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -100.3084 estimate D2E/DX2 ! ! D67 D(18,15,19,22) 18.4652 estimate D2E/DX2 ! ! D68 D(15,18,20,4) -107.7595 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 131.5027 estimate D2E/DX2 ! ! D70 D(15,18,20,22) 11.2341 estimate D2E/DX2 ! ! D71 D(15,19,22,3) 107.7594 estimate D2E/DX2 ! ! D72 D(15,19,22,20) -11.2341 estimate D2E/DX2 ! ! D73 D(15,19,22,23) -131.5027 estimate D2E/DX2 ! ! D74 D(4,20,22,3) 0.0 estimate D2E/DX2 ! ! D75 D(4,20,22,19) 120.3701 estimate D2E/DX2 ! ! D76 D(4,20,22,23) -126.3093 estimate D2E/DX2 ! ! D77 D(18,20,22,3) -120.3701 estimate D2E/DX2 ! ! D78 D(18,20,22,19) 0.0 estimate D2E/DX2 ! ! D79 D(18,20,22,23) 113.3206 estimate D2E/DX2 ! ! D80 D(21,20,22,3) 126.3094 estimate D2E/DX2 ! ! D81 D(21,20,22,19) -113.3205 estimate D2E/DX2 ! ! D82 D(21,20,22,23) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408154 1.517745 0.000000 4 C 1.517745 2.408155 2.604742 0.000000 5 H 1.078172 2.161968 3.446337 2.249780 0.000000 6 H 2.161967 1.078171 2.249781 3.446336 2.616659 7 H 3.364002 2.202307 1.107136 3.711632 4.330925 8 H 2.202307 3.364001 3.711631 1.107135 2.479721 9 C 2.472541 2.861079 2.535114 1.550701 3.289207 10 H 2.762391 3.277553 3.287230 2.183279 3.313076 11 H 3.436695 3.865572 3.291464 2.180668 4.219915 12 C 2.861078 2.472541 1.550701 2.535114 3.854791 13 H 3.865572 3.436695 2.180667 3.291464 4.890186 14 H 3.277554 2.762391 2.183279 3.287231 4.128351 15 C 4.479621 4.479621 3.370841 3.370842 5.439166 16 H 5.455871 5.455871 4.342795 4.342796 6.379111 17 H 4.681686 4.681686 3.504221 3.504222 5.656360 18 O 3.750664 4.144266 3.491930 2.482409 4.548805 19 O 4.144265 3.750664 2.482408 3.491930 5.172083 20 C 2.448834 2.843761 2.543814 1.553760 3.268206 21 H 2.809288 3.346080 3.365808 2.217134 3.359229 22 C 2.843761 2.448835 1.553760 2.543815 3.841427 23 H 3.346079 2.809288 2.217134 3.365809 4.210314 6 7 8 9 10 6 H 0.000000 7 H 2.479723 0.000000 8 H 4.330923 4.818313 0.000000 9 C 3.854790 3.504539 2.200354 0.000000 10 H 4.128350 4.181845 2.513247 1.103601 0.000000 11 H 4.890186 4.197595 2.525032 1.104788 1.769653 12 C 3.289207 2.200355 3.504538 1.544156 2.190459 13 H 4.219915 2.525033 4.197594 2.196360 2.922703 14 H 3.313076 2.513248 4.181844 2.190459 2.318532 15 C 5.439166 3.954368 3.954369 3.272165 4.344136 16 H 6.379111 4.814702 4.814703 4.346735 5.404798 17 H 5.656360 4.070514 4.070515 2.916206 3.883934 18 O 5.172083 4.357306 2.798110 2.926964 3.934888 19 O 4.548805 2.798109 4.357306 3.484621 4.566383 20 C 3.841426 3.513840 2.200605 2.531807 3.492970 21 H 4.210314 4.264444 2.514477 3.509818 4.361249 22 C 3.268207 2.200606 3.513839 2.969012 3.976418 23 H 3.359229 2.514477 4.264444 4.015047 4.972808 11 12 13 14 15 11 H 0.000000 12 C 2.196360 0.000000 13 H 2.333599 1.104788 0.000000 14 H 2.922704 1.103601 1.769652 0.000000 15 C 2.840558 3.272165 2.840558 4.344135 0.000000 16 H 3.822025 4.346735 3.822025 5.404797 1.099508 17 H 2.273680 2.916205 2.273679 3.883933 1.099159 18 O 2.589381 3.484620 3.479697 4.566383 1.438510 19 O 3.479698 2.926965 2.589383 3.934888 1.438510 20 C 2.778655 2.969012 3.369784 3.976418 2.353339 21 H 3.761782 4.015047 4.460541 4.972808 3.117931 22 C 3.369784 2.531808 2.778656 3.492971 2.353338 23 H 4.460541 3.509819 3.761783 4.361249 3.117931 16 17 18 19 20 16 H 0.000000 17 H 1.859980 0.000000 18 O 2.054517 2.082145 0.000000 19 O 2.054517 2.082145 2.315478 0.000000 20 C 3.157949 2.943252 1.443747 2.385519 0.000000 21 H 3.667524 3.879433 2.020116 3.127566 1.106821 22 C 3.157948 2.943251 2.385519 1.443746 1.557475 23 H 3.667524 3.879433 3.127567 2.020115 2.249360 21 22 23 21 H 0.000000 22 C 2.249360 0.000000 23 H 2.462042 1.106821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949069 1.1849605 1.0822296 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.819710976585 -1.268038381243 -1.245269280790 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 -3.819710913846 1.268042119231 -1.245267391064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.498543267771 2.461124435257 -0.055786835623 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 -1.498545279268 -2.461124591567 -0.055790615076 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 -5.294353124998 -2.472383485963 -1.970653884981 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 -5.294353002670 2.472385407187 -1.970650105529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.546806821464 4.552646864163 -0.076719331997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.546808936444 -4.552645128359 -0.076725001176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.310343649451 -1.459017945763 2.691500795818 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 H10 Shell 10 S 6 bf 25 - 25 -2.910168804118 -2.190697188125 3.811560372041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.425872452303 -2.204934467340 3.579110829613 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 C12 Shell 12 SP 6 bf 27 - 30 -1.310343577262 1.459014000689 2.691502685544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.425872561398 2.204928546636 3.579114609065 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.910166806001 2.190693322207 3.811564151493 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 C15 Shell 15 SP 6 bf 33 - 36 4.335940753200 -0.000000222493 0.635690412565 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 H16 Shell 16 S 6 bf 37 - 37 6.329694419975 -0.000000271816 0.050823953890 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 H17 Shell 17 S 6 bf 38 - 38 4.003834613429 -0.000000214277 2.686077281817 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 O18 Shell 18 SP 6 bf 39 - 42 3.165752357727 -2.187809836905 -0.475069821357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.165752465975 2.187809449817 -0.475069821357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 0.789213893467 -1.471599794296 -1.607614818140 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 H21 Shell 21 S 6 bf 51 - 51 0.861153856476 -2.326290800636 -3.515249885587 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 52 - 55 0.789215856004 1.471601414520 -1.607612928414 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 56 - 56 0.861153971575 2.326294307026 -3.515247995861 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1834736109 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.113671570974 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9970 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.15806 -0.30178 0.02463 -0.05154 -0.18336 2 1PX 0.06563 -0.07890 0.01577 -0.01940 -0.07485 3 1PY 0.03782 -0.07254 -0.01991 -0.01541 0.13851 4 1PZ 0.02860 -0.04320 0.00572 0.04633 -0.03709 5 2 C 1S 0.15806 -0.30178 -0.02464 -0.05154 0.18336 6 1PX 0.06563 -0.07890 -0.01577 -0.01940 0.07485 7 1PY -0.03782 0.07254 -0.01991 0.01541 0.13851 8 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 9 3 C 1S 0.22553 -0.27857 -0.10792 0.00092 0.43374 10 1PX 0.03596 0.04878 -0.04215 -0.05368 -0.00442 11 1PY -0.07634 0.08347 -0.00673 -0.00036 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16258 -0.00333 13 4 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 14 1PX 0.03596 0.04878 0.04215 -0.05368 0.00442 15 1PY 0.07634 -0.08347 -0.00673 0.00036 0.02853 16 1PZ -0.00665 0.00096 -0.00812 0.16258 0.00333 17 5 H 1S 0.04010 -0.08891 0.01119 -0.02062 -0.09241 18 6 H 1S 0.04010 -0.08891 -0.01119 -0.02062 0.09241 19 7 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20926 20 8 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20926 21 9 C 1S 0.17711 -0.22236 0.04497 0.36578 -0.20642 22 1PX 0.01159 0.02571 0.00825 -0.00637 0.00773 23 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 24 1PZ -0.06255 0.06959 -0.02129 0.04208 0.07922 25 10 H 1S 0.05863 -0.08893 0.01679 0.16833 -0.09726 26 11 H 1S 0.07564 -0.06732 0.02815 0.16500 -0.09406 27 12 C 1S 0.17711 -0.22236 -0.04497 0.36578 0.20642 28 1PX 0.01159 0.02571 -0.00825 -0.00637 -0.00773 29 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 30 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 31 13 H 1S 0.07564 -0.06732 -0.02815 0.16500 0.09406 32 14 H 1S 0.05863 -0.08893 -0.01679 0.16833 0.09726 33 15 C 1S 0.26412 0.27543 0.00000 0.31871 0.00000 34 1PX -0.13119 -0.07959 0.00000 0.02987 0.00000 35 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12556 36 1PZ -0.08701 -0.08808 0.00000 0.03538 0.00000 37 16 H 1S 0.07401 0.09709 0.00000 0.14765 0.00000 38 17 H 1S 0.09621 0.08288 0.00000 0.16530 0.00000 39 18 O 1S 0.36566 0.34040 0.60496 0.01287 0.18630 40 1PX -0.08412 0.02086 -0.07587 0.16604 0.08854 41 1PY 0.16397 0.13463 0.08051 0.05614 0.04194 42 1PZ -0.00321 0.01647 -0.00595 0.13351 0.03574 43 19 O 1S 0.36566 0.34041 -0.60495 0.01287 -0.18630 44 1PX -0.08412 0.02086 0.07587 0.16604 -0.08855 45 1PY -0.16397 -0.13463 0.08051 -0.05614 0.04194 46 1PZ -0.00321 0.01647 0.00595 0.13351 -0.03574 47 20 C 1S 0.33286 -0.05051 0.18532 -0.33128 -0.17864 48 1PX 0.05408 0.18247 0.11155 -0.00977 0.11423 49 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 50 1PZ 0.08299 0.00652 0.06886 0.06380 -0.02702 51 21 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 52 22 C 1S 0.33286 -0.05051 -0.18532 -0.33128 0.17864 53 1PX 0.05408 0.18247 -0.11155 -0.00977 -0.11423 54 1PY -0.06842 0.00096 -0.10303 0.04503 0.10168 55 1PZ 0.08299 0.00652 -0.06886 0.06380 0.02702 56 23 H 1S 0.10437 -0.02338 -0.07331 -0.16575 0.08721 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.43794 -0.16356 -0.06968 -0.11526 0.31709 2 1PX -0.04539 0.09081 0.00617 0.15245 -0.00228 3 1PY 0.14780 -0.06987 0.05111 -0.16635 -0.22804 4 1PZ -0.03054 0.00198 -0.03046 0.08160 -0.01672 5 2 C 1S 0.43794 -0.16355 0.06968 -0.11526 -0.31709 6 1PX -0.04539 0.09081 -0.00617 0.15245 0.00228 7 1PY -0.14780 0.06987 0.05111 0.16635 -0.22804 8 1PZ -0.03054 0.00198 0.03046 0.08160 0.01672 9 3 C 1S -0.02395 0.07920 0.05804 0.34801 -0.07223 10 1PX -0.14704 0.08028 -0.13236 -0.00756 0.18171 11 1PY -0.02460 -0.01647 0.00837 0.12769 -0.00443 12 1PZ -0.09249 -0.06791 0.16761 -0.00995 0.19180 13 4 C 1S -0.02395 0.07920 -0.05804 0.34801 0.07222 14 1PX -0.14704 0.08028 0.13236 -0.00756 -0.18171 15 1PY 0.02460 0.01647 0.00837 -0.12769 -0.00442 16 1PZ -0.09249 -0.06791 -0.16761 -0.00995 -0.19180 17 5 H 1S 0.18199 -0.09069 -0.04605 -0.07543 0.23264 18 6 H 1S 0.18199 -0.09069 0.04605 -0.07543 -0.23264 19 7 H 1S -0.02109 0.02358 0.03258 0.23070 -0.03819 20 8 H 1S -0.02109 0.02358 -0.03258 0.23070 0.03819 21 9 C 1S -0.25346 -0.09777 -0.24764 -0.15300 -0.28990 22 1PX -0.03822 0.03840 0.02398 -0.01033 -0.03725 23 1PY -0.04241 -0.02414 0.13481 -0.13142 0.15414 24 1PZ -0.02664 -0.04439 -0.00702 -0.17881 -0.04865 25 10 H 1S -0.09967 -0.07015 -0.15121 -0.09542 -0.16071 26 11 H 1S -0.12609 -0.02610 -0.12992 -0.09072 -0.19232 27 12 C 1S -0.25346 -0.09777 0.24764 -0.15300 0.28990 28 1PX -0.03822 0.03840 -0.02398 -0.01033 0.03725 29 1PY 0.04241 0.02415 0.13481 0.13142 0.15414 30 1PZ -0.02664 -0.04439 0.00702 -0.17881 0.04865 31 13 H 1S -0.12609 -0.02610 0.12992 -0.09072 0.19232 32 14 H 1S -0.09967 -0.07015 0.15121 -0.09541 0.16071 33 15 C 1S 0.27572 0.44111 0.00000 -0.02438 0.00000 34 1PX 0.03406 0.10668 0.00000 0.00046 0.00000 35 1PY 0.00000 0.00000 0.23129 0.00000 -0.10932 36 1PZ -0.01582 0.10134 0.00000 0.01021 0.00000 37 16 H 1S 0.13859 0.23828 0.00000 -0.01204 0.00000 38 17 H 1S 0.10070 0.24139 0.00000 -0.01307 0.00000 39 18 O 1S 0.04568 -0.34415 -0.09117 0.15494 0.04715 40 1PX 0.14882 0.10618 -0.25728 0.03421 0.13221 41 1PY 0.06840 0.14239 -0.05827 -0.09969 0.02594 42 1PZ 0.07937 0.09833 -0.18224 0.07692 0.06173 43 19 O 1S 0.04568 -0.34415 0.09117 0.15494 -0.04715 44 1PX 0.14882 0.10618 0.25728 0.03421 -0.13221 45 1PY -0.06840 -0.14239 -0.05827 0.09969 0.02594 46 1PZ 0.07937 0.09833 0.18224 0.07692 -0.06173 47 20 C 1S -0.17381 0.18959 0.32454 -0.15591 -0.07219 48 1PX -0.02790 -0.16210 0.03764 -0.10698 -0.06243 49 1PY -0.00618 0.13140 -0.16950 -0.18623 0.03759 50 1PZ -0.01791 -0.05459 -0.05091 0.14191 -0.02810 51 21 H 1S -0.06679 0.08236 0.20867 -0.10223 -0.02648 52 22 C 1S -0.17381 0.18959 -0.32454 -0.15591 0.07219 53 1PX -0.02790 -0.16210 -0.03764 -0.10698 0.06243 54 1PY 0.00618 -0.13140 -0.16950 0.18623 0.03759 55 1PZ -0.01791 -0.05459 0.05091 0.14191 0.02810 56 23 H 1S -0.06680 0.08236 -0.20867 -0.10223 0.02648 11 12 13 14 15 O O O O O Eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 1 1 C 1S -0.00654 0.06068 0.21984 0.00945 0.00155 2 1PX 0.06189 -0.23674 -0.14303 -0.13370 0.07841 3 1PY 0.15193 -0.06141 -0.15230 -0.17713 0.03431 4 1PZ 0.03492 -0.16133 -0.04776 0.02313 0.17265 5 2 C 1S -0.00654 0.06068 -0.21983 0.00945 0.00155 6 1PX 0.06189 -0.23674 0.14303 -0.13370 0.07841 7 1PY -0.15193 0.06141 -0.15229 0.17713 -0.03431 8 1PZ 0.03492 -0.16134 0.04776 0.02313 0.17265 9 3 C 1S -0.03269 -0.01014 0.21940 0.06411 -0.02082 10 1PX 0.08975 0.14004 0.15404 -0.10000 -0.16776 11 1PY -0.21628 0.19516 0.07058 0.16505 -0.01599 12 1PZ 0.03843 -0.02351 -0.05839 0.11604 0.06708 13 4 C 1S -0.03269 -0.01014 -0.21940 0.06411 -0.02083 14 1PX 0.08975 0.14004 -0.15404 -0.10000 -0.16776 15 1PY 0.21628 -0.19516 0.07057 -0.16506 0.01599 16 1PZ 0.03843 -0.02351 0.05839 0.11604 0.06707 17 5 H 1S -0.09758 0.19921 0.24815 0.13384 -0.09446 18 6 H 1S -0.09758 0.19921 -0.24814 0.13384 -0.09446 19 7 H 1S -0.15752 0.12101 0.14626 0.14053 -0.01962 20 8 H 1S -0.15753 0.12101 -0.14626 0.14053 -0.01962 21 9 C 1S -0.04844 -0.01109 0.13901 -0.01439 -0.02904 22 1PX 0.10783 0.19302 -0.04056 -0.10510 -0.32628 23 1PY 0.07301 -0.09571 -0.06368 -0.12433 -0.01889 24 1PZ -0.14263 0.09914 0.12583 -0.03419 -0.02766 25 10 H 1S -0.14253 -0.04109 0.14484 0.06626 0.15432 26 11 H 1S -0.01552 0.16398 0.09025 -0.05058 -0.18700 27 12 C 1S -0.04844 -0.01109 -0.13901 -0.01439 -0.02904 28 1PX 0.10783 0.19302 0.04056 -0.10510 -0.32628 29 1PY -0.07301 0.09571 -0.06368 0.12433 0.01888 30 1PZ -0.14263 0.09914 -0.12583 -0.03419 -0.02767 31 13 H 1S -0.01552 0.16398 -0.09025 -0.05058 -0.18700 32 14 H 1S -0.14254 -0.04109 -0.14484 0.06626 0.15431 33 15 C 1S -0.07734 0.07950 0.00000 -0.02804 0.10527 34 1PX -0.27677 -0.07865 0.00000 -0.21660 -0.03349 35 1PY 0.00000 0.00000 0.23862 0.00000 0.00000 36 1PZ 0.11548 0.34926 0.00000 -0.23830 0.40047 37 16 H 1S -0.22773 -0.06633 0.00000 -0.11553 -0.04390 38 17 H 1S 0.05602 0.28488 0.00000 -0.16200 0.31869 39 18 O 1S -0.05762 -0.05700 0.03778 -0.20485 -0.04462 40 1PX -0.15486 -0.22503 -0.19366 -0.06696 -0.25178 41 1PY 0.10003 -0.07880 -0.06840 0.36409 -0.06044 42 1PZ 0.17904 0.10556 -0.22004 -0.06032 -0.01391 43 19 O 1S -0.05762 -0.05700 -0.03778 -0.20485 -0.04462 44 1PX -0.15486 -0.22503 0.19366 -0.06696 -0.25179 45 1PY -0.10003 0.07880 -0.06840 -0.36409 0.06044 46 1PZ 0.17904 0.10556 0.22004 -0.06032 -0.01391 47 20 C 1S -0.04274 0.03134 -0.02120 -0.02623 0.00294 48 1PX -0.03813 0.03765 0.21932 0.16261 0.19429 49 1PY 0.14334 -0.14471 0.01243 0.16556 -0.06379 50 1PZ 0.30541 0.09053 -0.05359 0.06450 -0.03916 51 21 H 1S -0.24080 0.00666 0.02146 -0.09709 0.04882 52 22 C 1S -0.04274 0.03134 0.02120 -0.02623 0.00294 53 1PX -0.03813 0.03765 -0.21932 0.16260 0.19430 54 1PY -0.14334 0.14471 0.01243 -0.16556 0.06379 55 1PZ 0.30541 0.09053 0.05359 0.06450 -0.03915 56 23 H 1S -0.24080 0.00666 -0.02145 -0.09709 0.04881 16 17 18 19 20 O O O O O Eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 1 1 C 1S -0.04324 0.00281 -0.08485 0.03831 -0.00970 2 1PX 0.02598 -0.13187 0.06867 0.18531 0.01422 3 1PY 0.02028 0.13609 0.04112 0.38413 0.11904 4 1PZ 0.04610 0.04853 0.05843 0.06134 -0.13033 5 2 C 1S 0.04324 0.00281 0.08484 0.03833 -0.00970 6 1PX -0.02598 -0.13187 -0.06871 0.18529 0.01422 7 1PY 0.02028 -0.13609 0.04122 -0.38412 -0.11904 8 1PZ -0.04609 0.04853 -0.05845 0.06133 -0.13033 9 3 C 1S -0.12251 0.02472 -0.02460 0.00925 -0.00888 10 1PX 0.04568 0.09787 0.18747 -0.02328 0.17928 11 1PY -0.12018 -0.03198 -0.25130 0.13855 0.03591 12 1PZ -0.12067 0.22002 -0.04041 0.00622 -0.18209 13 4 C 1S 0.12251 0.02472 0.02459 0.00926 -0.00888 14 1PX -0.04568 0.09787 -0.18746 -0.02332 0.17928 15 1PY -0.12018 0.03198 -0.25126 -0.13861 -0.03591 16 1PZ 0.12067 0.22002 0.04040 0.00623 -0.18209 17 5 H 1S -0.05631 -0.00141 -0.11838 -0.26317 -0.03314 18 6 H 1S 0.05631 -0.00141 0.11844 -0.26314 -0.03314 19 7 H 1S -0.14426 -0.01239 -0.20401 0.10562 0.01922 20 8 H 1S 0.14426 -0.01239 0.20399 0.10567 0.01922 21 9 C 1S -0.09745 0.01259 -0.02564 -0.03830 -0.03528 22 1PX -0.01836 0.08781 -0.16050 0.15606 -0.24470 23 1PY 0.03632 -0.01491 -0.00991 -0.25952 -0.09183 24 1PZ -0.15279 -0.24561 0.03714 0.12835 0.25107 25 10 H 1S -0.10441 -0.13056 0.09249 0.00740 0.24809 26 11 H 1S -0.11198 -0.02068 -0.10237 0.18245 -0.07270 27 12 C 1S 0.09745 0.01259 0.02564 -0.03830 -0.03528 28 1PX 0.01835 0.08781 0.16046 0.15610 -0.24470 29 1PY 0.03632 0.01491 -0.00998 0.25952 0.09183 30 1PZ 0.15279 -0.24560 -0.03717 0.12834 0.25107 31 13 H 1S 0.11197 -0.02068 0.10233 0.18248 -0.07270 32 14 H 1S 0.10442 -0.13056 -0.09249 0.00737 0.24809 33 15 C 1S 0.00000 0.08509 0.00000 0.01080 0.02041 34 1PX 0.00000 0.42883 0.00002 -0.11332 0.20882 35 1PY 0.28713 0.00000 0.09047 0.00001 0.00000 36 1PZ 0.00001 -0.08780 0.00001 -0.06682 -0.13805 37 16 H 1S 0.00000 0.36308 0.00001 -0.06483 0.20020 38 17 H 1S 0.00000 -0.05776 0.00000 -0.01270 -0.13758 39 18 O 1S 0.07873 -0.07518 0.08646 -0.06784 -0.01417 40 1PX -0.26310 -0.13364 0.22991 -0.01825 -0.09764 41 1PY -0.13847 -0.04262 -0.15446 0.13553 -0.00916 42 1PZ -0.09406 -0.26199 -0.26642 -0.05948 0.02305 43 19 O 1S -0.07873 -0.07519 -0.08644 -0.06787 -0.01417 44 1PX 0.26309 -0.13364 -0.22990 -0.01831 -0.09764 45 1PY -0.13847 0.04262 -0.15443 -0.13557 0.00917 46 1PZ 0.09406 -0.26199 0.26643 -0.05941 0.02305 47 20 C 1S -0.19912 -0.00198 -0.07468 -0.06023 0.05654 48 1PX 0.14432 0.17645 0.07817 0.08955 -0.10591 49 1PY 0.06743 -0.07033 -0.00855 -0.10042 -0.01455 50 1PZ 0.26802 0.12506 -0.28788 -0.08373 0.29141 51 21 H 1S -0.29220 -0.05804 0.16121 0.05598 -0.17338 52 22 C 1S 0.19912 -0.00197 0.07469 -0.06021 0.05654 53 1PX -0.14432 0.17645 -0.07819 0.08953 -0.10591 54 1PY 0.06743 0.07033 -0.00857 0.10041 0.01455 55 1PZ -0.26803 0.12506 0.28790 -0.08365 0.29140 56 23 H 1S 0.29220 -0.05804 -0.16123 0.05593 -0.17338 21 22 23 24 25 O O O O O Eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 1 1 C 1S -0.05291 0.03235 -0.02062 0.02971 -0.01478 2 1PX -0.24985 0.25146 -0.01789 0.08384 0.09608 3 1PY 0.21720 0.01530 0.00469 -0.15735 0.00609 4 1PZ -0.01633 0.15372 0.02714 0.08317 0.00973 5 2 C 1S -0.05291 -0.03235 0.02062 0.02972 0.01478 6 1PX -0.24985 -0.25146 0.01788 0.08384 -0.09608 7 1PY -0.21720 0.01529 0.00468 0.15735 0.00609 8 1PZ -0.01633 -0.15371 -0.02715 0.08316 -0.00973 9 3 C 1S -0.00513 -0.08884 -0.00093 -0.01414 0.04465 10 1PX 0.18719 0.16423 0.09156 -0.17496 0.04687 11 1PY 0.02903 0.40738 -0.10856 -0.07121 -0.07983 12 1PZ 0.26804 -0.04246 -0.10597 0.02751 0.26566 13 4 C 1S -0.00513 0.08884 0.00093 -0.01414 -0.04465 14 1PX 0.18720 -0.16423 -0.09154 -0.17497 -0.04686 15 1PY -0.02903 0.40738 -0.10857 0.07120 -0.07983 16 1PZ 0.26804 0.04246 0.10596 0.02753 -0.26566 17 5 H 1S 0.00984 -0.17607 -0.01130 0.02258 -0.07512 18 6 H 1S 0.00984 0.17607 0.01129 0.02258 0.07512 19 7 H 1S 0.01579 0.26656 -0.08497 -0.06023 -0.04416 20 8 H 1S 0.01579 -0.26656 0.08498 -0.06022 0.04416 21 9 C 1S 0.00135 0.04118 -0.02283 -0.05078 -0.01985 22 1PX -0.15927 -0.18911 -0.13058 0.10978 -0.30187 23 1PY -0.26376 0.01243 0.00037 -0.34801 0.01175 24 1PZ -0.17378 -0.16574 -0.04835 0.08955 0.30081 25 10 H 1S 0.09462 0.05959 0.04563 0.03934 0.30661 26 11 H 1S -0.08230 -0.15554 -0.11211 0.17048 -0.10643 27 12 C 1S 0.00135 -0.04118 0.02284 -0.05078 0.01985 28 1PX -0.15927 0.18912 0.13057 0.10980 0.30187 29 1PY 0.26376 0.01243 0.00034 0.34801 0.01175 30 1PZ -0.17379 0.16574 0.04834 0.08955 -0.30081 31 13 H 1S -0.08230 0.15554 0.11209 0.17049 0.10643 32 14 H 1S 0.09462 -0.05959 -0.04563 0.03933 -0.30661 33 15 C 1S -0.04527 0.00000 0.00000 -0.06670 0.00000 34 1PX -0.09147 0.00000 -0.00001 0.19807 0.00000 35 1PY 0.00000 0.04297 -0.21380 -0.00001 0.00918 36 1PZ 0.03496 0.00000 -0.00001 0.13650 0.00000 37 16 H 1S -0.10280 0.00000 0.00000 0.08630 0.00000 38 17 H 1S -0.00340 0.00000 0.00000 0.06339 0.00000 39 18 O 1S 0.07609 0.02779 -0.17410 0.08430 0.00397 40 1PX 0.17188 0.02269 -0.12590 0.01747 -0.17878 41 1PY -0.10332 0.00155 0.55151 -0.18369 -0.05575 42 1PZ 0.16990 -0.10112 -0.06400 -0.04154 0.24431 43 19 O 1S 0.07609 -0.02779 0.17409 0.08432 -0.00397 44 1PX 0.17188 -0.02269 0.12589 0.01748 0.17878 45 1PY 0.10332 0.00155 0.55149 0.18375 -0.05575 46 1PZ 0.16990 0.10112 0.06401 -0.04154 -0.24431 47 20 C 1S 0.06955 0.02851 0.04801 0.04205 0.01043 48 1PX -0.13760 -0.01745 0.20667 0.04609 -0.05511 49 1PY 0.11769 0.02828 0.05064 0.37448 -0.02496 50 1PZ -0.09877 0.00077 -0.00587 0.04802 0.10502 51 21 H 1S 0.07073 0.00196 0.01744 -0.13801 -0.06776 52 22 C 1S 0.06955 -0.02851 -0.04801 0.04204 -0.01043 53 1PX -0.13760 0.01745 -0.20667 0.04607 0.05511 54 1PY -0.11769 0.02828 0.05068 -0.37447 -0.02496 55 1PZ -0.09877 -0.00077 0.00586 0.04802 -0.10502 56 23 H 1S 0.07073 -0.00196 -0.01743 -0.13801 0.06776 26 27 28 29 30 O O O O O Eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 1 1 C 1S 0.00904 0.03148 0.01209 -0.01692 0.01350 2 1PX 0.02433 0.26514 -0.22594 -0.09099 0.17396 3 1PY -0.18159 -0.02039 0.00253 0.01402 -0.00733 4 1PZ 0.00608 0.08469 0.53061 -0.09745 -0.26778 5 2 C 1S 0.00903 -0.03148 0.01209 0.01692 0.01350 6 1PX 0.02428 -0.26515 -0.22594 0.09098 0.17396 7 1PY 0.18158 -0.02043 -0.00253 0.01402 0.00733 8 1PZ 0.00607 -0.08469 0.53061 0.09746 -0.26778 9 3 C 1S -0.00590 -0.01910 -0.02798 -0.04313 -0.04166 10 1PX 0.03639 0.18361 -0.03593 -0.26209 -0.13013 11 1PY -0.30912 -0.00396 0.03297 0.03773 0.04744 12 1PZ 0.01631 0.27282 -0.06812 0.13560 0.11130 13 4 C 1S -0.00589 0.01910 -0.02798 0.04313 -0.04165 14 1PX 0.03635 -0.18361 -0.03594 0.26209 -0.13013 15 1PY 0.30912 -0.00403 -0.03297 0.03773 -0.04744 16 1PZ 0.01625 -0.27282 -0.06811 -0.13560 0.11130 17 5 H 1S 0.08459 -0.16929 -0.01593 0.07736 -0.01599 18 6 H 1S 0.08463 0.16927 -0.01593 -0.07736 -0.01599 19 7 H 1S -0.27156 -0.01854 0.01452 0.01502 0.02181 20 8 H 1S -0.27156 0.01860 0.01452 -0.01501 0.02181 21 9 C 1S -0.00908 -0.00893 -0.04195 0.00462 0.03835 22 1PX -0.00637 0.29036 0.06032 -0.11549 0.00840 23 1PY -0.33109 0.01317 0.05786 0.00487 0.00394 24 1PZ -0.03974 0.22734 0.11650 0.08394 -0.08843 25 10 H 1S 0.07891 -0.09571 -0.02348 0.12112 -0.03080 26 11 H 1S 0.07228 0.27080 0.04458 -0.06648 -0.00799 27 12 C 1S -0.00908 0.00893 -0.04195 -0.00462 0.03835 28 1PX -0.00643 -0.29036 0.06032 0.11549 0.00840 29 1PY 0.33109 0.01310 -0.05786 0.00487 -0.00394 30 1PZ -0.03979 -0.22733 0.11650 -0.08394 -0.08843 31 13 H 1S 0.07222 -0.27081 0.04458 0.06648 -0.00799 32 14 H 1S 0.07893 0.09569 -0.02347 -0.12112 -0.03080 33 15 C 1S 0.05203 -0.00001 -0.00671 0.00000 -0.01459 34 1PX -0.07117 0.00001 0.07834 0.00000 0.14701 35 1PY 0.00000 0.02784 0.00000 0.02994 0.00000 36 1PZ -0.12549 0.00001 -0.15068 0.00000 -0.15875 37 16 H 1S 0.00503 0.00000 0.12187 0.00000 0.20131 38 17 H 1S -0.06748 0.00001 -0.17653 0.00000 -0.24080 39 18 O 1S -0.05296 -0.00368 -0.00883 0.01776 -0.01076 40 1PX -0.06634 -0.00978 -0.10639 0.24185 -0.24386 41 1PY 0.11029 0.13610 -0.02747 0.11376 -0.04957 42 1PZ 0.02215 -0.17194 0.27358 -0.41347 0.42979 43 19 O 1S -0.05296 0.00369 -0.00883 -0.01776 -0.01076 44 1PX -0.06634 0.00979 -0.10639 -0.24185 -0.24386 45 1PY -0.11026 0.13612 0.02746 0.11376 0.04957 46 1PZ 0.02218 0.17194 0.27357 0.41348 0.42979 47 20 C 1S -0.02581 -0.04924 0.05999 0.02057 -0.01680 48 1PX -0.05098 0.05526 -0.04707 -0.13607 0.10710 49 1PY -0.33977 0.04796 -0.03887 0.01093 0.05127 50 1PZ -0.00643 0.03953 0.00641 0.21618 -0.10996 51 21 H 1S 0.11312 -0.08325 0.04813 -0.19156 0.08583 52 22 C 1S -0.02580 0.04924 0.05999 -0.02056 -0.01680 53 1PX -0.05099 -0.05525 -0.04707 0.13607 0.10710 54 1PY 0.33978 0.04788 0.03887 0.01093 -0.05127 55 1PZ -0.00644 -0.03953 0.00642 -0.21618 -0.10996 56 23 H 1S 0.11314 0.08323 0.04813 0.19156 0.08583 31 32 33 34 35 V V V V V Eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 1 1 C 1S -0.00282 -0.04001 0.06411 0.04737 0.00576 2 1PX -0.28715 -0.13206 0.10018 0.08254 0.01294 3 1PY -0.00980 0.04032 -0.04488 -0.03773 0.00857 4 1PZ 0.59404 0.12743 0.02555 0.06705 -0.00267 5 2 C 1S 0.00282 0.04001 0.06411 0.04737 -0.00575 6 1PX 0.28715 0.13206 0.10018 0.08254 -0.01294 7 1PY -0.00980 0.04032 0.04488 0.03773 0.00857 8 1PZ -0.59404 -0.12743 0.02555 0.06705 0.00267 9 3 C 1S 0.00801 -0.03432 -0.02140 0.07679 -0.02710 10 1PX 0.03961 -0.01221 0.06237 0.29847 -0.04389 11 1PY -0.00378 0.02334 0.01395 -0.05300 0.06675 12 1PZ -0.03404 0.03617 0.06644 -0.09570 -0.04127 13 4 C 1S -0.00801 0.03432 -0.02140 0.07679 0.02710 14 1PX -0.03961 0.01221 0.06237 0.29847 0.04389 15 1PY -0.00378 0.02334 -0.01395 0.05300 0.06675 16 1PZ 0.03404 -0.03617 0.06644 -0.09570 0.04127 17 5 H 1S -0.00170 0.02463 0.01300 0.04877 0.01392 18 6 H 1S 0.00170 -0.02463 0.01300 0.04877 -0.01392 19 7 H 1S 0.00461 -0.02566 -0.00939 0.00040 -0.11356 20 8 H 1S -0.00461 0.02566 -0.00939 0.00040 0.11356 21 9 C 1S -0.04841 0.00463 -0.02702 -0.00723 -0.01362 22 1PX 0.01341 0.00778 0.00274 0.01558 0.00907 23 1PY 0.05093 0.00508 0.01920 -0.00098 0.09720 24 1PZ 0.10233 0.00494 0.05003 0.00647 0.07461 25 10 H 1S -0.00216 -0.00183 0.00676 0.04707 0.02178 26 11 H 1S 0.02888 0.00563 -0.01781 -0.03030 0.00356 27 12 C 1S 0.04841 -0.00463 -0.02702 -0.00723 0.01362 28 1PX -0.01341 -0.00778 0.00274 0.01558 -0.00907 29 1PY 0.05093 0.00508 -0.01920 0.00098 0.09720 30 1PZ -0.10233 -0.00494 0.05003 0.00647 -0.07460 31 13 H 1S -0.02888 -0.00562 -0.01781 -0.03030 -0.00356 32 14 H 1S 0.00216 0.00183 0.00676 0.04707 -0.02178 33 15 C 1S 0.00000 0.00000 0.22545 -0.28918 0.00000 34 1PX 0.00000 0.00000 -0.22620 0.34832 0.00000 35 1PY -0.13173 0.59249 0.00000 0.00000 -0.04681 36 1PZ 0.00000 0.00000 -0.20891 0.30265 0.00000 37 16 H 1S 0.00000 0.00000 -0.12643 -0.04778 0.00000 38 17 H 1S 0.00000 0.00000 -0.06944 -0.01864 0.00000 39 18 O 1S -0.04732 0.19532 -0.15994 0.02960 -0.02821 40 1PX 0.05092 -0.07183 0.25239 0.18607 0.06833 41 1PY -0.06199 0.25952 -0.31812 0.22518 -0.13458 42 1PZ -0.02516 0.07150 0.07618 0.16563 0.03344 43 19 O 1S 0.04732 -0.19532 -0.15994 0.02960 0.02821 44 1PX -0.05092 0.07183 0.25239 0.18607 -0.06833 45 1PY -0.06199 0.25952 0.31812 -0.22517 -0.13458 46 1PZ 0.02516 -0.07150 0.07618 0.16563 -0.03344 47 20 C 1S 0.08348 -0.05346 0.15089 -0.06786 0.31786 48 1PX -0.00595 -0.29082 0.34603 0.31527 0.16231 49 1PY -0.09148 0.22038 -0.07961 0.02510 0.55502 50 1PZ 0.10580 -0.16545 0.20219 -0.04055 0.02804 51 21 H 1S -0.02749 0.06176 0.02782 0.05219 -0.00592 52 22 C 1S -0.08348 0.05346 0.15089 -0.06785 -0.31786 53 1PX 0.00595 0.29082 0.34603 0.31527 -0.16231 54 1PY -0.09147 0.22038 0.07961 -0.02510 0.55502 55 1PZ -0.10580 0.16545 0.20219 -0.04055 -0.02804 56 23 H 1S 0.02749 -0.06176 0.02782 0.05219 0.00592 36 37 38 39 40 V V V V V Eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 1 1 C 1S 0.03622 0.08845 -0.07736 -0.01445 -0.12984 2 1PX 0.08294 0.20890 -0.08404 0.01980 -0.23033 3 1PY -0.02627 -0.07502 0.08407 0.06491 0.24428 4 1PZ -0.01701 0.11206 -0.13842 -0.11645 -0.05108 5 2 C 1S 0.03622 0.08845 0.07736 0.01445 0.12984 6 1PX 0.08294 0.20890 0.08404 -0.01980 0.23033 7 1PY 0.02627 0.07502 0.08407 0.06491 0.24428 8 1PZ -0.01700 0.11206 0.13842 0.11645 0.05108 9 3 C 1S -0.02734 0.04018 0.11312 -0.05388 -0.11034 10 1PX -0.13738 0.35783 0.41172 0.12708 0.13544 11 1PY 0.02608 -0.03891 -0.09710 0.09701 0.14610 12 1PZ 0.42450 0.23574 -0.08280 -0.28255 0.30812 13 4 C 1S -0.02734 0.04018 -0.11312 0.05388 0.11033 14 1PX -0.13739 0.35783 -0.41172 -0.12708 -0.13544 15 1PY -0.02608 0.03891 -0.09710 0.09701 0.14609 16 1PZ 0.42450 0.23574 0.08280 0.28255 -0.30812 17 5 H 1S 0.01562 0.12114 0.00280 0.03343 0.09966 18 6 H 1S 0.01562 0.12114 -0.00280 -0.03343 -0.09966 19 7 H 1S -0.00674 0.03277 0.02849 -0.09301 -0.08627 20 8 H 1S -0.00674 0.03277 -0.02849 0.09301 0.08627 21 9 C 1S -0.09278 -0.07552 -0.04923 0.07596 0.14147 22 1PX 0.01103 0.03570 -0.02853 0.01030 -0.02269 23 1PY 0.07315 0.05312 -0.20067 0.51588 0.15347 24 1PZ 0.27393 0.20866 -0.03234 0.21865 -0.16920 25 10 H 1S -0.08785 -0.00083 -0.08329 0.01622 0.02341 26 11 H 1S -0.04922 -0.09159 0.02766 0.04566 0.06063 27 12 C 1S -0.09278 -0.07552 0.04923 -0.07596 -0.14147 28 1PX 0.01103 0.03570 0.02853 -0.01030 0.02269 29 1PY -0.07315 -0.05312 -0.20067 0.51588 0.15347 30 1PZ 0.27393 0.20866 0.03234 -0.21865 0.16920 31 13 H 1S -0.04922 -0.09159 -0.02766 -0.04566 -0.06063 32 14 H 1S -0.08785 -0.00083 0.08329 -0.01622 -0.02341 33 15 C 1S -0.15237 0.12465 0.00000 0.00000 0.00000 34 1PX 0.19265 -0.17931 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 -0.07940 0.05047 -0.29326 36 1PZ 0.13611 -0.10420 0.00000 0.00000 0.00000 37 16 H 1S -0.04242 0.08169 0.00000 0.00000 0.00000 38 17 H 1S 0.03110 -0.00716 0.00000 0.00000 0.00000 39 18 O 1S 0.03192 0.01171 0.00993 0.01057 -0.02104 40 1PX 0.10498 -0.17938 -0.01681 0.01848 -0.16823 41 1PY 0.14782 -0.08018 -0.02566 0.03500 -0.06931 42 1PZ 0.02395 -0.08019 -0.06318 -0.00540 -0.08708 43 19 O 1S 0.03192 0.01171 -0.00993 -0.01057 0.02104 44 1PX 0.10498 -0.17938 0.01681 -0.01848 0.16823 45 1PY -0.14782 0.08018 -0.02566 0.03500 -0.06931 46 1PZ 0.02395 -0.08019 0.06318 0.00540 0.08708 47 20 C 1S 0.11951 -0.14947 0.27361 -0.00183 -0.11281 48 1PX -0.14558 -0.06305 -0.30823 -0.10466 -0.00097 49 1PY -0.10202 0.11116 0.01378 -0.12921 0.05952 50 1PZ 0.22580 -0.21636 0.14758 0.09141 -0.15490 51 21 H 1S 0.13653 -0.05327 -0.09507 0.04903 -0.04804 52 22 C 1S 0.11952 -0.14947 -0.27361 0.00183 0.11281 53 1PX -0.14558 -0.06305 0.30823 0.10466 0.00097 54 1PY 0.10201 -0.11116 0.01378 -0.12921 0.05952 55 1PZ 0.22580 -0.21636 -0.14758 -0.09141 0.15490 56 23 H 1S 0.13653 -0.05327 0.09507 -0.04903 0.04804 41 42 43 44 45 V V V V V Eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 1 1 C 1S -0.16717 -0.06164 -0.03092 -0.00768 0.00939 2 1PX -0.24394 -0.10195 -0.06782 0.01335 -0.00537 3 1PY 0.11409 0.10918 0.25249 0.00299 -0.01135 4 1PZ -0.13612 -0.05267 -0.06508 0.00481 0.00854 5 2 C 1S -0.16717 0.06164 0.03092 -0.00768 0.00939 6 1PX -0.24394 0.10195 0.06782 0.01335 -0.00537 7 1PY -0.11408 0.10918 0.25249 -0.00299 0.01135 8 1PZ -0.13612 0.05267 0.06508 0.00481 0.00854 9 3 C 1S 0.35975 -0.00420 -0.25051 -0.00815 -0.06483 10 1PX -0.11369 0.15627 0.04112 0.02971 -0.00157 11 1PY -0.32642 0.01390 0.22903 -0.02458 -0.01860 12 1PZ 0.01674 0.18600 -0.10298 -0.00893 -0.05563 13 4 C 1S 0.35975 0.00421 0.25051 -0.00815 -0.06483 14 1PX -0.11369 -0.15627 -0.04112 0.02971 -0.00157 15 1PY 0.32643 0.01390 0.22903 0.02458 0.01860 16 1PZ 0.01674 -0.18600 0.10298 -0.00893 -0.05563 17 5 H 1S -0.02743 0.02941 0.12798 0.02024 -0.01855 18 6 H 1S -0.02743 -0.02941 -0.12798 0.02024 -0.01855 19 7 H 1S 0.06398 -0.00372 -0.02958 0.03041 0.06547 20 8 H 1S 0.06398 0.00372 0.02958 0.03041 0.06547 21 9 C 1S -0.11206 0.08234 -0.27049 -0.06082 -0.00275 22 1PX 0.00888 -0.02057 0.00912 -0.11076 0.19071 23 1PY 0.05445 0.03089 -0.27683 0.03002 -0.00838 24 1PZ 0.25329 -0.14053 0.29882 -0.02544 -0.06514 25 10 H 1S -0.03349 0.00287 -0.04280 -0.02698 0.20060 26 11 H 1S -0.00510 0.03929 -0.02109 0.12857 -0.14876 27 12 C 1S -0.11206 -0.08234 0.27049 -0.06082 -0.00275 28 1PX 0.00888 0.02057 -0.00912 -0.11076 0.19071 29 1PY -0.05445 0.03089 -0.27683 -0.03002 0.00838 30 1PZ 0.25329 0.14053 -0.29882 -0.02545 -0.06514 31 13 H 1S -0.00510 -0.03929 0.02109 0.12857 -0.14876 32 14 H 1S -0.03349 -0.00287 0.04280 -0.02698 0.20060 33 15 C 1S 0.04707 0.00000 0.00000 -0.45656 0.00318 34 1PX -0.04370 0.00000 0.00000 -0.17210 -0.24334 35 1PY 0.00000 0.42568 0.00835 0.00000 0.00000 36 1PZ -0.00647 0.00000 0.00000 -0.36763 0.20552 37 16 H 1S 0.00381 0.00000 0.00000 0.36665 0.26725 38 17 H 1S -0.04130 0.00000 0.00000 0.60140 -0.21129 39 18 O 1S -0.01677 -0.01288 -0.01096 -0.02861 -0.00185 40 1PX -0.01600 0.30443 0.00926 0.02672 -0.00326 41 1PY -0.04682 0.06566 0.00089 -0.01175 -0.02265 42 1PZ 0.01590 0.18585 0.01537 0.04205 -0.07123 43 19 O 1S -0.01677 0.01288 0.01096 -0.02861 -0.00185 44 1PX -0.01600 -0.30443 -0.00926 0.02672 -0.00326 45 1PY 0.04682 0.06566 0.00089 0.01175 0.02265 46 1PZ 0.01590 -0.18585 -0.01537 0.04205 -0.07123 47 20 C 1S -0.10071 0.10725 -0.11802 -0.05802 -0.20655 48 1PX 0.14453 0.29385 0.10698 0.03795 -0.03789 49 1PY 0.05561 -0.13331 -0.01812 0.03137 0.13749 50 1PZ -0.06078 0.20429 0.02375 0.07051 0.23668 51 21 H 1S 0.04822 0.04353 0.11620 0.11453 0.38853 52 22 C 1S -0.10071 -0.10726 0.11802 -0.05802 -0.20655 53 1PX 0.14453 -0.29385 -0.10698 0.03795 -0.03789 54 1PY -0.05561 -0.13331 -0.01812 -0.03137 -0.13749 55 1PZ -0.06077 -0.20429 -0.02376 0.07051 0.23668 56 23 H 1S 0.04822 -0.04353 -0.11620 0.11453 0.38854 46 47 48 49 50 V V V V V Eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 1 1 C 1S 0.01786 0.04893 -0.20113 0.37765 -0.13165 2 1PX -0.01809 -0.06880 -0.05206 0.02019 0.09922 3 1PY -0.00751 -0.03354 -0.20938 0.27629 0.08751 4 1PZ -0.01689 -0.03732 -0.02292 0.03274 0.04125 5 2 C 1S 0.01786 0.04893 0.20113 -0.37764 -0.13166 6 1PX -0.01809 -0.06879 0.05206 -0.02020 0.09921 7 1PY 0.00751 0.03354 -0.20938 0.27629 -0.08750 8 1PZ -0.01689 -0.03732 0.02292 -0.03274 0.04124 9 3 C 1S 0.05734 0.07863 -0.07106 0.25235 -0.24511 10 1PX -0.02770 -0.06042 0.05620 -0.04988 -0.07020 11 1PY 0.05807 0.05163 -0.08430 0.07084 -0.28630 12 1PZ 0.03444 0.04162 0.06146 0.01605 0.01216 13 4 C 1S 0.05734 0.07863 0.07106 -0.25235 -0.24511 14 1PX -0.02770 -0.06042 -0.05620 0.04988 -0.07019 15 1PY -0.05807 -0.05163 -0.08430 0.07083 0.28630 16 1PZ 0.03444 0.04162 -0.06146 -0.01605 0.01216 17 5 H 1S -0.03588 -0.11768 -0.00187 -0.12620 0.22200 18 6 H 1S -0.03588 -0.11768 0.00187 0.12619 0.22200 19 7 H 1S -0.09887 -0.10651 0.14477 -0.25903 0.43309 20 8 H 1S -0.09887 -0.10650 -0.14476 0.25902 0.43310 21 9 C 1S 0.02448 -0.02109 0.01048 0.03271 -0.04872 22 1PX -0.02397 0.36736 0.00418 0.01350 0.08480 23 1PY -0.00542 0.01994 0.02301 -0.04500 0.00156 24 1PZ 0.04282 -0.00103 -0.03211 -0.10198 -0.06206 25 10 H 1S -0.06349 0.32413 0.02057 0.02065 0.12420 26 11 H 1S -0.00515 -0.32060 0.01085 -0.01991 -0.01481 27 12 C 1S 0.02448 -0.02109 -0.01048 -0.03271 -0.04872 28 1PX -0.02397 0.36736 -0.00418 -0.01350 0.08480 29 1PY 0.00542 -0.01994 0.02301 -0.04500 -0.00156 30 1PZ 0.04283 -0.00103 0.03211 0.10198 -0.06205 31 13 H 1S -0.00515 -0.32060 -0.01084 0.01992 -0.01481 32 14 H 1S -0.06349 0.32413 -0.02057 -0.02066 0.12420 33 15 C 1S -0.19453 -0.11838 0.00000 0.00000 -0.04462 34 1PX -0.41897 0.05406 0.00000 0.00000 -0.01793 35 1PY 0.00000 0.00000 -0.09512 -0.03829 0.00000 36 1PZ 0.35548 -0.17666 0.00000 0.00000 0.03971 37 16 H 1S 0.57481 -0.01583 0.00000 0.00000 0.04853 38 17 H 1S -0.24644 0.25924 0.00000 0.00000 -0.01018 39 18 O 1S -0.00763 -0.00404 -0.01117 -0.00256 -0.00257 40 1PX 0.10403 0.00794 -0.04246 -0.01547 0.04089 41 1PY 0.02800 0.00648 -0.02776 -0.00145 0.02167 42 1PZ 0.00278 0.04263 -0.06224 -0.04012 0.01607 43 19 O 1S -0.00763 -0.00404 0.01117 0.00256 -0.00257 44 1PX 0.10403 0.00794 0.04246 0.01547 0.04089 45 1PY -0.02800 -0.00648 -0.02776 -0.00145 -0.02167 46 1PZ 0.00279 0.04263 0.06224 0.04011 0.01608 47 20 C 1S 0.15198 0.09851 -0.19457 -0.09424 0.10891 48 1PX 0.04328 0.01113 -0.05091 -0.08381 -0.00600 49 1PY -0.10552 -0.06596 0.16431 0.03745 -0.10506 50 1PZ -0.10042 -0.09155 0.31165 0.19606 -0.04294 51 21 H 1S -0.22122 -0.15809 0.44105 0.22864 -0.14164 52 22 C 1S 0.15198 0.09851 0.19457 0.09423 0.10891 53 1PX 0.04329 0.01114 0.05091 0.08381 -0.00600 54 1PY 0.10552 0.06596 0.16431 0.03745 0.10506 55 1PZ -0.10042 -0.09155 -0.31165 -0.19605 -0.04294 56 23 H 1S -0.22122 -0.15810 -0.44105 -0.22863 -0.14165 51 52 53 54 55 V V V V V Eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 1 1 C 1S -0.27532 -0.02756 -0.29298 -0.02282 -0.02372 2 1PX 0.16236 -0.00335 0.22763 -0.29320 0.00426 3 1PY 0.24865 0.03514 -0.14265 -0.32917 0.02195 4 1PZ 0.07760 -0.00140 0.11268 -0.15027 0.01974 5 2 C 1S -0.27529 0.02756 0.29302 0.02282 -0.02372 6 1PX 0.16232 0.00335 -0.22765 0.29321 0.00426 7 1PY -0.24866 0.03514 -0.14262 -0.32918 -0.02195 8 1PZ 0.07758 0.00140 -0.11269 0.15027 0.01974 9 3 C 1S 0.13906 -0.01245 0.23106 0.02343 -0.05495 10 1PX -0.09393 0.07699 0.00168 0.03719 -0.01326 11 1PY 0.17036 -0.01361 0.22706 0.26011 -0.04014 12 1PZ -0.04404 -0.00640 0.01502 0.00812 -0.10470 13 4 C 1S 0.13903 0.01245 -0.23108 -0.02343 -0.05495 14 1PX -0.09393 -0.07699 -0.00167 -0.03719 -0.01326 15 1PY -0.17034 -0.01361 0.22708 0.26010 0.04014 16 1PZ -0.04404 0.00640 -0.01501 -0.00812 -0.10471 17 5 H 1S 0.45142 0.03518 0.30795 -0.37916 0.03464 18 6 H 1S 0.45138 -0.03518 -0.30801 0.37918 0.03464 19 7 H 1S -0.24417 0.02208 -0.33431 -0.23145 0.06952 20 8 H 1S -0.24413 -0.02208 0.33434 0.23145 0.06952 21 9 C 1S -0.00159 -0.01845 0.03255 -0.02496 0.37568 22 1PX 0.05274 0.47332 -0.00100 0.03239 0.02736 23 1PY 0.00942 -0.00105 -0.08141 -0.06253 -0.22356 24 1PZ -0.00930 -0.04050 -0.03053 0.04874 0.16049 25 10 H 1S 0.04574 0.37587 -0.03799 -0.00207 -0.33258 26 11 H 1S -0.03039 -0.34806 -0.03831 -0.04421 -0.36914 27 12 C 1S -0.00160 0.01844 -0.03255 0.02496 0.37564 28 1PX 0.05274 -0.47332 0.00099 -0.03239 0.02735 29 1PY -0.00942 -0.00106 -0.08141 -0.06253 0.22355 30 1PZ -0.00929 0.04050 0.03053 -0.04874 0.16047 31 13 H 1S -0.03039 0.34806 0.03831 0.04421 -0.36911 32 14 H 1S 0.04574 -0.37587 0.03798 0.00207 -0.33255 33 15 C 1S -0.00138 0.00000 0.00000 0.00000 -0.04970 34 1PX -0.00284 0.00000 0.00000 0.00000 -0.01222 35 1PY 0.00000 -0.00200 0.00698 0.01031 0.00000 36 1PZ -0.00985 0.00000 0.00000 0.00000 -0.06530 37 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.02185 38 17 H 1S 0.01011 0.00000 0.00000 0.00000 0.11552 39 18 O 1S -0.00250 0.00061 -0.00008 -0.00119 -0.00568 40 1PX 0.00142 0.00257 0.00690 0.00432 0.00037 41 1PY -0.00718 -0.00157 0.00929 0.00589 -0.00812 42 1PZ 0.00175 0.00251 -0.00393 0.00952 0.01421 43 19 O 1S -0.00250 -0.00061 0.00008 0.00119 -0.00568 44 1PX 0.00142 -0.00257 -0.00690 -0.00432 0.00037 45 1PY 0.00718 -0.00157 0.00929 0.00589 0.00812 46 1PZ 0.00175 -0.00251 0.00393 -0.00952 0.01421 47 20 C 1S -0.00346 0.02506 -0.00927 -0.01056 -0.01078 48 1PX 0.00797 -0.01570 -0.03353 0.02420 0.01583 49 1PY 0.01123 -0.01598 -0.05431 -0.04831 0.00816 50 1PZ 0.02480 0.00245 0.03873 -0.03508 0.02589 51 21 H 1S 0.02355 -0.01913 0.01109 -0.03471 0.02314 52 22 C 1S -0.00346 -0.02506 0.00927 0.01056 -0.01078 53 1PX 0.00797 0.01570 0.03352 -0.02420 0.01583 54 1PY -0.01124 -0.01598 -0.05431 -0.04831 -0.00815 55 1PZ 0.02479 -0.00245 -0.03873 0.03508 0.02589 56 23 H 1S 0.02355 0.01913 -0.01109 0.03471 0.02314 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01911 2 1PX 0.02026 3 1PY -0.03268 4 1PZ -0.00953 5 2 C 1S 0.01910 6 1PX -0.02026 7 1PY -0.03268 8 1PZ 0.00954 9 3 C 1S 0.01812 10 1PX -0.00558 11 1PY 0.03954 12 1PZ -0.06044 13 4 C 1S -0.01812 14 1PX 0.00557 15 1PY 0.03955 16 1PZ 0.06043 17 5 H 1S 0.00476 18 6 H 1S -0.00476 19 7 H 1S -0.03249 20 8 H 1S 0.03249 21 9 C 1S -0.40484 22 1PX -0.03222 23 1PY 0.06419 24 1PZ -0.22870 25 10 H 1S 0.35214 26 11 H 1S 0.38080 27 12 C 1S 0.40487 28 1PX 0.03222 29 1PY 0.06421 30 1PZ 0.22872 31 13 H 1S -0.38083 32 14 H 1S -0.35217 33 15 C 1S 0.00000 34 1PX 0.00000 35 1PY 0.01165 36 1PZ 0.00000 37 16 H 1S 0.00000 38 17 H 1S 0.00001 39 18 O 1S 0.00202 40 1PX 0.00362 41 1PY 0.00709 42 1PZ -0.00663 43 19 O 1S -0.00202 44 1PX -0.00362 45 1PY 0.00709 46 1PZ 0.00663 47 20 C 1S 0.00369 48 1PX -0.01590 49 1PY -0.01635 50 1PZ -0.01080 51 21 H 1S -0.01322 52 22 C 1S -0.00369 53 1PX 0.01590 54 1PY -0.01635 55 1PZ 0.01080 56 23 H 1S 0.01322 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12001 2 1PX -0.03871 1.02950 3 1PY -0.05291 0.02911 1.01269 4 1PZ -0.02525 0.00444 0.01919 1.01032 5 2 C 1S 0.32005 -0.00486 0.50781 -0.00484 1.12001 6 1PX -0.00486 0.29706 -0.02269 -0.33629 -0.03871 7 1PY -0.50781 0.02269 -0.61108 0.00905 0.05291 8 1PZ -0.00484 -0.33629 -0.00905 0.80405 -0.02525 9 3 C 1S -0.00242 -0.00690 -0.00586 -0.00237 0.22519 10 1PX 0.00001 0.00478 0.02145 0.00795 -0.38217 11 1PY 0.00940 -0.01075 0.01416 -0.00771 -0.19252 12 1PZ 0.00116 0.02146 0.01065 -0.02954 -0.19460 13 4 C 1S 0.22519 0.34939 -0.17964 0.17958 -0.00242 14 1PX -0.38217 -0.42385 0.28941 -0.29565 0.00001 15 1PY 0.19252 0.24899 -0.06280 0.12774 -0.00940 16 1PZ -0.19460 -0.29918 0.14749 0.01128 0.00116 17 5 H 1S 0.58456 -0.57043 -0.46553 -0.28157 -0.01639 18 6 H 1S -0.01639 -0.00234 -0.02193 -0.00021 0.58456 19 7 H 1S 0.03702 0.00111 0.04602 -0.00056 -0.01034 20 8 H 1S -0.01034 -0.01140 0.00278 -0.00547 0.03702 21 9 C 1S -0.00287 -0.00020 -0.00070 -0.00110 -0.01477 22 1PX 0.01217 0.01969 -0.01379 -0.01596 0.00046 23 1PY 0.00004 0.00412 0.00493 0.00394 -0.01005 24 1PZ 0.00257 0.02546 -0.00542 -0.02037 0.01035 25 10 H 1S -0.00607 -0.00776 0.00546 -0.00762 0.00302 26 11 H 1S 0.03716 0.04872 -0.02409 0.01374 0.00564 27 12 C 1S -0.01477 0.01107 -0.00236 -0.04904 -0.00287 28 1PX 0.00046 -0.00975 -0.00154 0.01740 0.01217 29 1PY 0.01005 0.02662 -0.00864 -0.02196 -0.00004 30 1PZ 0.01035 -0.03502 0.00656 0.08244 0.00257 31 13 H 1S 0.00564 -0.01045 0.00235 0.02655 0.03716 32 14 H 1S 0.00302 0.00371 -0.00010 -0.00020 -0.00607 33 15 C 1S -0.00019 -0.00265 0.00099 0.00174 -0.00019 34 1PX 0.00389 0.00830 -0.00290 -0.00222 0.00389 35 1PY 0.00878 0.01357 -0.00564 0.01089 -0.00878 36 1PZ 0.00154 0.00615 -0.00176 -0.00401 0.00154 37 16 H 1S 0.00607 0.00988 -0.00380 -0.00056 0.00607 38 17 H 1S 0.00088 0.00085 -0.00067 0.00103 0.00088 39 18 O 1S 0.01291 0.02087 -0.00776 0.00459 -0.00160 40 1PX -0.03844 -0.04978 0.02564 -0.02534 -0.00889 41 1PY 0.01224 0.02118 -0.00930 0.00431 0.00227 42 1PZ -0.00432 -0.00930 0.00099 0.00812 -0.00390 43 19 O 1S -0.00160 -0.00072 0.00141 -0.00725 0.01291 44 1PX -0.00889 -0.02228 0.00021 0.02907 -0.03844 45 1PY -0.00227 -0.00438 -0.00011 0.00854 -0.01224 46 1PZ -0.00390 -0.00095 0.00233 -0.01025 -0.00432 47 20 C 1S -0.01467 -0.02041 0.00844 -0.00774 -0.01459 48 1PX -0.01249 -0.03026 0.00113 0.02453 0.00849 49 1PY 0.01049 0.02337 -0.00182 0.00424 -0.00813 50 1PZ -0.01068 -0.02802 0.00628 -0.01201 -0.00477 51 21 H 1S 0.00147 -0.00248 -0.00047 0.01020 0.00202 52 22 C 1S -0.01459 -0.03471 -0.00256 0.04791 -0.01467 53 1PX 0.00849 0.02980 0.00179 -0.04498 -0.01249 54 1PY 0.00813 -0.00522 -0.00732 0.03840 -0.01049 55 1PZ -0.00477 -0.02367 -0.00686 0.04892 -0.01068 56 23 H 1S 0.00202 0.00362 0.00225 -0.00741 0.00147 6 7 8 9 10 6 1PX 1.02950 7 1PY -0.02911 1.01269 8 1PZ 0.00444 -0.01919 1.01032 9 3 C 1S 0.34939 0.17964 0.17958 1.09983 10 1PX -0.42385 -0.28941 -0.29565 0.00684 0.96241 11 1PY -0.24899 -0.06280 -0.12774 0.05661 -0.00947 12 1PZ -0.29918 -0.14749 0.01128 0.00099 -0.00030 13 4 C 1S -0.00690 0.00586 -0.00237 -0.03707 0.00432 14 1PX 0.00478 -0.02145 0.00795 0.00432 -0.05058 15 1PY 0.01075 0.01416 0.00771 -0.02025 0.00596 16 1PZ 0.02146 -0.01065 -0.02954 -0.00377 -0.00265 17 5 H 1S -0.00234 0.02193 -0.00021 0.04294 -0.06609 18 6 H 1S -0.57043 0.46553 -0.28157 -0.01980 0.02617 19 7 H 1S -0.01140 -0.00278 -0.00547 0.53545 -0.02435 20 8 H 1S 0.00111 -0.04602 -0.00056 0.01539 -0.00163 21 9 C 1S 0.01107 0.00236 -0.04904 -0.00002 0.00032 22 1PX -0.00975 0.00154 0.01740 0.00032 0.00050 23 1PY -0.02662 -0.00864 0.02196 -0.00261 -0.00198 24 1PZ -0.03502 -0.00656 0.08244 0.00413 -0.00082 25 10 H 1S 0.00371 0.00010 -0.00020 0.01809 0.00386 26 11 H 1S -0.01045 -0.00235 0.02655 0.01750 0.00133 27 12 C 1S -0.00020 0.00070 -0.00110 0.19719 0.03167 28 1PX 0.01969 0.01379 -0.01596 -0.02656 0.08479 29 1PY -0.00412 0.00493 -0.00394 0.13342 0.02000 30 1PZ 0.02546 0.00542 -0.02037 -0.41752 -0.05762 31 13 H 1S 0.04872 0.02409 0.01374 -0.00415 0.01160 32 14 H 1S -0.00776 -0.00546 -0.00762 -0.00626 -0.01387 33 15 C 1S -0.00265 -0.00099 0.00174 0.00879 0.01835 34 1PX 0.00830 0.00290 -0.00222 -0.01094 -0.01898 35 1PY -0.01357 -0.00564 -0.01089 0.00832 0.02557 36 1PZ 0.00615 0.00176 -0.00401 -0.01226 -0.02127 37 16 H 1S 0.00988 0.00380 -0.00056 -0.00630 -0.00859 38 17 H 1S 0.00085 0.00067 0.00103 0.00669 0.00887 39 18 O 1S -0.00072 -0.00141 -0.00725 0.00211 0.00548 40 1PX -0.02228 -0.00021 0.02907 -0.00744 -0.01628 41 1PY 0.00438 -0.00011 -0.00854 0.00310 0.00974 42 1PZ -0.00095 -0.00233 -0.01025 -0.00852 -0.00910 43 19 O 1S 0.02087 0.00776 0.00459 0.00007 -0.00816 44 1PX -0.04978 -0.02564 -0.02534 0.04827 0.06063 45 1PY -0.02118 -0.00930 -0.00431 -0.00567 0.01562 46 1PZ -0.00930 -0.00099 0.00812 -0.05644 -0.06140 47 20 C 1S -0.03471 0.00256 0.04791 -0.00741 -0.01258 48 1PX 0.02980 -0.00179 -0.04498 -0.00207 -0.00537 49 1PY 0.00522 -0.00732 -0.03840 -0.01013 -0.02647 50 1PZ -0.02367 0.00686 0.04892 -0.00510 -0.01075 51 21 H 1S 0.00362 -0.00225 -0.00741 0.02218 0.03761 52 22 C 1S -0.02041 -0.00844 -0.00774 0.20823 0.36471 53 1PX -0.03026 -0.00113 0.02453 -0.30777 -0.37649 54 1PY -0.02337 -0.00182 -0.00424 0.13928 0.22886 55 1PZ -0.02802 -0.00628 -0.01201 0.24708 0.37335 56 23 H 1S -0.00248 0.00047 0.01020 -0.02367 -0.03723 11 12 13 14 15 11 1PY 1.07546 12 1PZ -0.00618 0.98444 13 4 C 1S 0.02025 -0.00377 1.09983 14 1PX -0.00596 -0.00265 0.00684 0.96241 15 1PY 0.00081 -0.00197 -0.05661 0.00947 1.07546 16 1PZ 0.00197 -0.05951 0.00099 -0.00030 0.00618 17 5 H 1S -0.03376 -0.03485 -0.01980 0.02617 -0.01024 18 6 H 1S 0.01024 0.01550 0.04294 -0.06609 0.03376 19 7 H 1S 0.82348 -0.01044 0.01539 -0.00163 0.00719 20 8 H 1S -0.00719 0.00139 0.53545 -0.02435 -0.82348 21 9 C 1S 0.00890 0.00314 0.19719 0.03167 0.15923 22 1PX 0.00069 0.00117 -0.02656 0.08479 -0.01703 23 1PY 0.01855 -0.02326 -0.13342 -0.02000 -0.01084 24 1PZ 0.01146 0.00715 -0.41752 -0.05762 -0.26570 25 10 H 1S -0.01190 0.03300 -0.00626 -0.01387 -0.00456 26 11 H 1S -0.01158 0.03354 -0.00415 0.01160 -0.00382 27 12 C 1S -0.15923 0.39430 -0.00002 0.00032 -0.00890 28 1PX 0.01703 -0.05169 0.00032 0.00050 -0.00069 29 1PY -0.01084 0.25557 0.00261 0.00198 0.01855 30 1PZ 0.26570 -0.64934 0.00413 -0.00082 -0.01146 31 13 H 1S 0.00382 -0.00378 0.01750 0.00133 0.01158 32 14 H 1S 0.00456 -0.00341 0.01809 0.00386 0.01190 33 15 C 1S -0.00514 -0.01028 0.00879 0.01835 0.00514 34 1PX 0.00600 0.01101 -0.01094 -0.01898 -0.00600 35 1PY 0.00229 -0.00232 -0.00832 -0.02557 0.00229 36 1PZ 0.00586 0.01049 -0.01226 -0.02127 -0.00586 37 16 H 1S 0.00190 0.00642 -0.00630 -0.00859 -0.00190 38 17 H 1S -0.00562 -0.00802 0.00669 0.00887 0.00562 39 18 O 1S -0.00066 -0.00118 0.00007 -0.00816 0.01003 40 1PX 0.00771 0.00976 0.04827 0.06063 0.01960 41 1PY -0.00364 -0.00500 0.00567 -0.01562 0.00217 42 1PZ 0.00941 0.00853 -0.05644 -0.06139 -0.03612 43 19 O 1S -0.01003 -0.01151 0.00211 0.00548 0.00066 44 1PX -0.01960 -0.03064 -0.00744 -0.01628 -0.00771 45 1PY 0.00217 0.01264 -0.00310 -0.00974 -0.00364 46 1PZ 0.03612 0.05216 -0.00852 -0.00910 -0.00941 47 20 C 1S 0.01817 0.00497 0.20823 0.36471 0.15956 48 1PX 0.01238 0.00417 -0.30777 -0.37649 -0.20803 49 1PY 0.02789 0.02251 -0.13928 -0.22886 -0.00721 50 1PZ -0.00505 0.00396 0.24708 0.37335 0.14655 51 21 H 1S -0.01536 -0.02276 -0.02367 -0.03723 -0.01496 52 22 C 1S -0.15956 -0.22208 -0.00741 -0.01258 -0.01817 53 1PX 0.20803 0.31495 -0.00207 -0.00537 -0.01238 54 1PY -0.00721 -0.14067 0.01013 0.02647 0.02789 55 1PZ -0.14655 -0.14697 -0.00510 -0.01075 0.00505 56 23 H 1S 0.01496 0.01860 0.02218 0.03761 0.01536 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.01550 0.85345 18 6 H 1S -0.03485 -0.00688 0.85345 19 7 H 1S 0.00139 -0.01185 -0.01149 0.86011 20 8 H 1S -0.01044 -0.01149 -0.01185 0.00532 0.86011 21 9 C 1S 0.39430 0.01851 0.00681 0.03331 -0.01104 22 1PX -0.05169 -0.00307 0.00116 -0.00005 0.00102 23 1PY -0.25557 -0.01029 0.00328 0.05815 -0.00279 24 1PZ -0.64934 -0.03685 -0.00490 -0.00449 0.01201 25 10 H 1S -0.00341 0.00550 0.00091 -0.00507 -0.00273 26 11 H 1S -0.00378 -0.00664 0.00644 -0.00482 -0.00049 27 12 C 1S 0.00314 0.00681 0.01851 -0.01104 0.03331 28 1PX 0.00117 0.00116 -0.00307 0.00102 -0.00005 29 1PY 0.02326 -0.00328 0.01029 0.00279 -0.05815 30 1PZ 0.00715 -0.00490 -0.03685 0.01201 -0.00449 31 13 H 1S 0.03354 0.00644 -0.00664 -0.00049 -0.00482 32 14 H 1S 0.03300 0.00091 0.00550 -0.00273 -0.00507 33 15 C 1S -0.01028 0.00076 0.00076 -0.00323 -0.00323 34 1PX 0.01101 -0.00110 -0.00110 0.00224 0.00224 35 1PY 0.00232 -0.00645 0.00645 0.00594 -0.00594 36 1PZ 0.01049 -0.00123 -0.00123 0.00331 0.00331 37 16 H 1S 0.00642 -0.00076 -0.00076 -0.00083 -0.00083 38 17 H 1S -0.00802 0.00066 0.00066 0.00015 0.00015 39 18 O 1S -0.01151 -0.00370 0.00350 0.00268 -0.00230 40 1PX -0.03064 0.01192 -0.00541 0.00665 0.00555 41 1PY -0.01264 -0.00426 0.00254 -0.00684 -0.00010 42 1PZ 0.05216 -0.00456 -0.00024 0.00603 0.00637 43 19 O 1S -0.00118 0.00350 -0.00370 -0.00230 0.00268 44 1PX 0.00976 -0.00541 0.01192 0.00555 0.00665 45 1PY 0.00500 -0.00254 0.00426 0.00010 0.00684 46 1PZ 0.00853 -0.00024 -0.00456 0.00637 0.00603 47 20 C 1S -0.22208 0.02437 0.00351 0.03692 -0.00839 48 1PX 0.31495 -0.02189 -0.00779 -0.00140 0.02219 49 1PY 0.14067 -0.01367 0.00488 0.05762 -0.01115 50 1PZ -0.14697 0.02648 -0.00090 0.00177 -0.00197 51 21 H 1S 0.01860 0.00143 0.00296 -0.00704 -0.00225 52 22 C 1S 0.00496 0.00351 0.02437 -0.00839 0.03692 53 1PX 0.00417 -0.00779 -0.02189 0.02219 -0.00140 54 1PY -0.02251 -0.00488 0.01367 0.01115 -0.05762 55 1PZ 0.00396 -0.00090 0.02648 -0.00197 0.00177 56 23 H 1S -0.02276 0.00296 0.00143 -0.00225 -0.00704 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX 0.00585 1.14960 23 1PY -0.02460 -0.00250 1.00040 24 1PZ 0.04291 -0.00720 -0.03346 1.01407 25 10 H 1S 0.51291 -0.66751 -0.27733 0.43201 0.86613 26 11 H 1S 0.51230 0.71692 -0.27989 0.33705 0.01766 27 12 C 1S 0.20382 -0.00199 0.43997 -0.02358 -0.00526 28 1PX -0.00199 0.06394 0.00141 0.00485 0.00694 29 1PY -0.43997 -0.00141 -0.74771 0.00388 0.00699 30 1PZ -0.02358 0.00485 -0.00389 0.09917 0.00403 31 13 H 1S -0.00863 -0.00653 -0.00769 0.00887 0.03972 32 14 H 1S -0.00526 0.00694 -0.00699 0.00403 -0.02323 33 15 C 1S -0.00890 -0.01287 0.00273 -0.00721 0.00505 34 1PX -0.00037 -0.00139 -0.00080 0.00672 -0.00243 35 1PY -0.00370 -0.00254 0.00276 0.00697 0.00015 36 1PZ -0.01439 -0.01885 0.00776 -0.00786 0.00261 37 16 H 1S 0.00336 0.00627 0.00082 0.00371 -0.00256 38 17 H 1S -0.00135 0.00739 0.00217 0.00063 0.00170 39 18 O 1S -0.00720 -0.00571 0.00384 0.00579 0.00366 40 1PX 0.01748 0.00300 -0.00854 -0.01519 -0.00413 41 1PY -0.00816 -0.00257 0.00508 0.01307 0.00568 42 1PZ -0.00617 -0.00201 0.00154 -0.01216 -0.00321 43 19 O 1S 0.00008 -0.00090 -0.00106 -0.00149 -0.00003 44 1PX -0.00285 0.00260 -0.00089 0.00481 -0.00203 45 1PY -0.00101 0.00110 0.00217 0.00440 -0.00128 46 1PZ 0.00554 0.00390 0.00160 -0.00244 -0.00203 47 20 C 1S 0.00052 -0.01429 -0.00209 -0.00259 0.03585 48 1PX 0.00776 0.02078 -0.00432 -0.02751 -0.04603 49 1PY -0.00107 0.01173 0.00678 -0.00263 -0.01887 50 1PZ -0.00275 0.00088 0.00732 0.00453 0.03340 51 21 H 1S 0.03049 0.00176 -0.01627 -0.05368 -0.01336 52 22 C 1S -0.01767 0.00315 -0.00574 0.01845 0.00338 53 1PX 0.01109 -0.00180 0.01161 -0.00894 -0.00105 54 1PY 0.00491 -0.00243 -0.00488 -0.00649 -0.00104 55 1PZ -0.01062 0.00460 -0.00279 0.01011 0.00139 56 23 H 1S 0.00845 0.00055 0.00298 -0.00622 0.00327 26 27 28 29 30 26 11 H 1S 0.85913 27 12 C 1S -0.00863 1.09258 28 1PX -0.00653 0.00585 1.14960 29 1PY 0.00769 0.02460 0.00250 1.00040 30 1PZ 0.00887 0.04291 -0.00720 0.03346 1.01407 31 13 H 1S -0.02289 0.51230 0.71692 0.27989 0.33705 32 14 H 1S 0.03972 0.51291 -0.66751 0.27733 0.43201 33 15 C 1S 0.00117 -0.00890 -0.01287 -0.00273 -0.00721 34 1PX -0.00879 -0.00037 -0.00139 0.00080 0.00672 35 1PY -0.00476 0.00370 0.00254 0.00276 -0.00697 36 1PZ 0.00358 -0.01439 -0.01885 -0.00776 -0.00786 37 16 H 1S 0.00200 0.00336 0.00627 -0.00082 0.00371 38 17 H 1S 0.02950 -0.00135 0.00739 -0.00217 0.00063 39 18 O 1S 0.00217 0.00008 -0.00090 0.00106 -0.00149 40 1PX -0.00878 -0.00285 0.00260 0.00089 0.00481 41 1PY -0.00494 0.00101 -0.00110 0.00217 -0.00440 42 1PZ 0.01511 0.00554 0.00390 -0.00160 -0.00244 43 19 O 1S -0.00032 -0.00720 -0.00571 -0.00384 0.00579 44 1PX 0.00373 0.01748 0.00300 0.00854 -0.01519 45 1PY 0.00177 0.00816 0.00257 0.00508 -0.01307 46 1PZ -0.00108 -0.00617 -0.00201 -0.00154 -0.01216 47 20 C 1S -0.00985 -0.01767 0.00315 0.00574 0.01845 48 1PX 0.01470 0.01109 -0.00180 -0.01161 -0.00894 49 1PY 0.00584 -0.00491 0.00243 -0.00488 0.00649 50 1PZ -0.00776 -0.01062 0.00460 0.00279 0.01011 51 21 H 1S 0.00824 0.00845 0.00055 -0.00298 -0.00622 52 22 C 1S 0.00560 0.00052 -0.01429 0.00209 -0.00259 53 1PX -0.00355 0.00776 0.02078 0.00432 -0.02751 54 1PY 0.00058 0.00107 -0.01173 0.00678 0.00263 55 1PZ 0.00500 -0.00275 0.00088 -0.00732 0.00453 56 23 H 1S 0.00205 0.03049 0.00176 0.01627 -0.05368 31 32 33 34 35 31 13 H 1S 0.85913 32 14 H 1S 0.01766 0.86613 33 15 C 1S 0.00117 0.00505 1.11960 34 1PX -0.00879 -0.00243 0.10235 0.97712 35 1PY 0.00476 -0.00015 0.00000 0.00000 0.68494 36 1PZ 0.00358 0.00261 0.09380 -0.10550 0.00000 37 16 H 1S 0.00200 -0.00256 0.55521 0.76397 0.00000 38 17 H 1S 0.02950 0.00170 0.56229 -0.16444 0.00000 39 18 O 1S -0.00032 -0.00003 0.06678 -0.11949 -0.24959 40 1PX 0.00373 -0.00203 0.14251 -0.02622 -0.26713 41 1PY -0.00177 0.00128 0.34606 -0.38236 -0.44645 42 1PZ -0.00108 -0.00203 0.14012 -0.13905 -0.32216 43 19 O 1S 0.00217 0.00366 0.06678 -0.11949 0.24959 44 1PX -0.00878 -0.00413 0.14251 -0.02622 0.26713 45 1PY 0.00494 -0.00568 -0.34606 0.38236 -0.44645 46 1PZ 0.01511 -0.00321 0.14012 -0.13905 0.32216 47 20 C 1S 0.00560 0.00338 0.01531 0.00691 -0.04064 48 1PX -0.00355 -0.00105 0.03950 0.01294 0.05151 49 1PY -0.00058 0.00104 -0.05106 0.02345 -0.03315 50 1PZ 0.00500 0.00139 0.01479 0.01426 0.05034 51 21 H 1S 0.00205 0.00327 0.03632 -0.03541 -0.06600 52 22 C 1S -0.00985 0.03585 0.01531 0.00691 0.04064 53 1PX 0.01470 -0.04603 0.03950 0.01294 -0.05151 54 1PY -0.00584 0.01887 0.05106 -0.02345 -0.03315 55 1PZ -0.00776 0.03340 0.01479 0.01426 -0.05034 56 23 H 1S 0.00824 -0.01336 0.03632 -0.03541 0.06600 36 37 38 39 40 36 1PZ 0.98886 37 16 H 1S -0.25080 0.86780 38 17 H 1S 0.78371 -0.05585 0.88858 39 18 O 1S -0.10807 -0.00558 0.00896 1.85780 40 1PX -0.12669 -0.02125 0.04592 0.10668 1.41740 41 1PY -0.34664 -0.04593 -0.03254 -0.24143 0.00218 42 1PZ -0.01756 0.05331 -0.08898 -0.00892 -0.28160 43 19 O 1S -0.10807 -0.00558 0.00896 0.02685 0.03347 44 1PX -0.12669 -0.02125 0.04592 0.03347 -0.03765 45 1PY 0.34664 0.04593 0.03254 0.00760 -0.01439 46 1PZ -0.01756 0.05331 -0.08898 0.04537 0.00424 47 20 C 1S -0.00199 0.03824 0.01164 0.07608 -0.34398 48 1PX 0.00144 0.05738 0.02986 0.24959 -0.54796 49 1PY 0.03109 -0.01240 0.00073 -0.07989 0.21307 50 1PZ 0.00256 0.03959 0.01023 0.13708 -0.37176 51 21 H 1S -0.02695 0.00234 -0.00881 -0.01060 -0.01573 52 22 C 1S -0.00199 0.03824 0.01164 0.01239 -0.00237 53 1PX 0.00144 0.05738 0.02986 -0.02836 -0.03289 54 1PY -0.03109 0.01240 -0.00073 -0.03707 -0.03633 55 1PZ 0.00256 0.03959 0.01023 -0.02003 -0.00904 56 23 H 1S -0.02695 0.00234 -0.00881 0.01649 -0.03078 41 42 43 44 45 41 1PY 1.42862 42 1PZ -0.12207 1.78298 43 19 O 1S -0.00760 0.04537 1.85780 44 1PX 0.01439 0.00424 0.10668 1.41740 45 1PY 0.16638 -0.02614 0.24143 -0.00218 1.42862 46 1PZ 0.02614 0.01852 -0.00892 -0.28160 0.12207 47 20 C 1S 0.12994 -0.12645 0.01239 -0.00237 0.06518 48 1PX 0.26581 -0.31120 -0.02836 -0.03289 0.02206 49 1PY 0.08001 0.06243 0.03707 0.03633 0.06038 50 1PZ 0.13868 -0.02580 -0.02003 -0.00904 0.01551 51 21 H 1S -0.04109 0.05060 0.01649 -0.03078 -0.02386 52 22 C 1S -0.06518 -0.00150 0.07608 -0.34398 -0.12994 53 1PX -0.02206 -0.03871 0.24959 -0.54796 -0.26581 54 1PY 0.06038 -0.03962 0.07989 -0.21307 0.08001 55 1PZ -0.01551 -0.02268 0.13708 -0.37176 -0.13868 56 23 H 1S 0.02386 0.00161 -0.01060 -0.01573 0.04109 46 47 48 49 50 46 1PZ 1.78298 47 20 C 1S -0.00150 1.12716 48 1PX -0.03871 -0.07928 0.80611 49 1PY 0.03962 0.01051 0.05584 0.96570 50 1PZ -0.02268 -0.08142 -0.08753 0.06030 0.99841 51 21 H 1S 0.00161 0.55319 0.03081 -0.33020 -0.73439 52 22 C 1S -0.12645 0.21300 -0.00366 0.43927 0.01579 53 1PX -0.31120 -0.00366 0.11224 -0.00695 0.01405 54 1PY -0.06243 -0.43927 0.00694 -0.71659 0.01554 55 1PZ -0.02580 0.01579 0.01405 -0.01554 0.09519 56 23 H 1S 0.05060 -0.02612 -0.01572 -0.02198 -0.01329 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S -0.02612 1.12716 53 1PX -0.01572 -0.07928 0.80611 54 1PY 0.02198 -0.01051 -0.05584 0.96570 55 1PZ -0.01329 -0.08142 -0.08753 -0.06030 0.99841 56 23 H 1S -0.00809 0.55319 0.03081 0.33020 -0.73439 56 56 23 H 1S 0.86224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12001 2 1PX 0.00000 1.02950 3 1PY 0.00000 0.00000 1.01269 4 1PZ 0.00000 0.00000 0.00000 1.01032 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12001 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02950 7 1PY 0.00000 1.01269 8 1PZ 0.00000 0.00000 1.01032 9 3 C 1S 0.00000 0.00000 0.00000 1.09983 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96241 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07546 12 1PZ 0.00000 0.98444 13 4 C 1S 0.00000 0.00000 1.09983 14 1PX 0.00000 0.00000 0.00000 0.96241 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07546 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.00000 0.85345 18 6 H 1S 0.00000 0.00000 0.85345 19 7 H 1S 0.00000 0.00000 0.00000 0.86011 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86011 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX 0.00000 1.14960 23 1PY 0.00000 0.00000 1.00040 24 1PZ 0.00000 0.00000 0.00000 1.01407 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85913 27 12 C 1S 0.00000 1.09258 28 1PX 0.00000 0.00000 1.14960 29 1PY 0.00000 0.00000 0.00000 1.00040 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01407 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85913 32 14 H 1S 0.00000 0.86613 33 15 C 1S 0.00000 0.00000 1.11960 34 1PX 0.00000 0.00000 0.00000 0.97712 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68494 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98886 37 16 H 1S 0.00000 0.86780 38 17 H 1S 0.00000 0.00000 0.88858 39 18 O 1S 0.00000 0.00000 0.00000 1.85780 40 1PX 0.00000 0.00000 0.00000 0.00000 1.41740 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42862 42 1PZ 0.00000 1.78298 43 19 O 1S 0.00000 0.00000 1.85780 44 1PX 0.00000 0.00000 0.00000 1.41740 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42862 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.78298 47 20 C 1S 0.00000 1.12716 48 1PX 0.00000 0.00000 0.80611 49 1PY 0.00000 0.00000 0.00000 0.96570 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99841 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S 0.00000 1.12716 53 1PX 0.00000 0.00000 0.80611 54 1PY 0.00000 0.00000 0.00000 0.96570 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99841 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86224 Gross orbital populations: 1 1 1 C 1S 1.12001 2 1PX 1.02950 3 1PY 1.01269 4 1PZ 1.01032 5 2 C 1S 1.12001 6 1PX 1.02950 7 1PY 1.01269 8 1PZ 1.01032 9 3 C 1S 1.09983 10 1PX 0.96241 11 1PY 1.07546 12 1PZ 0.98444 13 4 C 1S 1.09983 14 1PX 0.96241 15 1PY 1.07546 16 1PZ 0.98444 17 5 H 1S 0.85345 18 6 H 1S 0.85345 19 7 H 1S 0.86011 20 8 H 1S 0.86011 21 9 C 1S 1.09258 22 1PX 1.14960 23 1PY 1.00040 24 1PZ 1.01407 25 10 H 1S 0.86613 26 11 H 1S 0.85913 27 12 C 1S 1.09258 28 1PX 1.14960 29 1PY 1.00040 30 1PZ 1.01407 31 13 H 1S 0.85913 32 14 H 1S 0.86613 33 15 C 1S 1.11960 34 1PX 0.97712 35 1PY 0.68494 36 1PZ 0.98886 37 16 H 1S 0.86780 38 17 H 1S 0.88858 39 18 O 1S 1.85780 40 1PX 1.41740 41 1PY 1.42862 42 1PZ 1.78298 43 19 O 1S 1.85780 44 1PX 1.41740 45 1PY 1.42862 46 1PZ 1.78298 47 20 C 1S 1.12716 48 1PX 0.80611 49 1PY 0.96570 50 1PZ 0.99841 51 21 H 1S 0.86224 52 22 C 1S 1.12716 53 1PX 0.80611 54 1PY 0.96570 55 1PZ 0.99841 56 23 H 1S 0.86224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859133 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256652 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866130 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770520 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867802 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.888577 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486810 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486810 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.897385 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862236 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897385 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862236 Mulliken charges: 1 1 C -0.172513 2 C -0.172513 3 C -0.122131 4 C -0.122131 5 H 0.146547 6 H 0.146547 7 H 0.139891 8 H 0.139891 9 C -0.256652 10 H 0.133870 11 H 0.140867 12 C -0.256652 13 H 0.140867 14 H 0.133870 15 C 0.229480 16 H 0.132198 17 H 0.111423 18 O -0.486810 19 O -0.486810 20 C 0.102615 21 H 0.137764 22 C 0.102615 23 H 0.137764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C -0.025966 3 C 0.017760 4 C 0.017760 9 C 0.018086 12 C 0.018086 15 C 0.473102 18 O -0.486810 19 O -0.486810 20 C 0.240379 22 C 0.240379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6020 Y= 0.0000 Z= 0.4162 Tot= 1.6552 N-N= 3.891834736109D+02 E-N=-7.019193030530D+02 KE=-3.769931976348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046938 -0.881999 4 O -0.970658 -0.983706 5 O -0.959421 -0.976162 6 O -0.949868 -0.960463 7 O -0.859084 -0.813280 8 O -0.807119 -0.777656 9 O -0.773777 -0.781766 10 O -0.761335 -0.785870 11 O -0.665049 -0.657059 12 O -0.649699 -0.635295 13 O -0.636109 -0.623937 14 O -0.615207 -0.556236 15 O -0.565833 -0.554833 16 O -0.562429 -0.550363 17 O -0.556128 -0.521957 18 O -0.518257 -0.488703 19 O -0.517995 -0.521245 20 O -0.502809 -0.525084 21 O -0.492143 -0.458986 22 O -0.487817 -0.515546 23 O -0.470427 -0.350174 24 O -0.469484 -0.462494 25 O -0.436443 -0.439608 26 O -0.414174 -0.436406 27 O -0.413792 -0.433913 28 O -0.381316 -0.379830 29 O -0.380613 -0.322401 30 O -0.356222 -0.300972 31 V 0.028519 -0.286041 32 V 0.059987 -0.202091 33 V 0.080344 -0.165516 34 V 0.111049 -0.172470 35 V 0.121941 -0.226931 36 V 0.125418 -0.213464 37 V 0.134078 -0.204810 38 V 0.139386 -0.229757 39 V 0.144760 -0.210380 40 V 0.146753 -0.197039 41 V 0.154360 -0.242795 42 V 0.165588 -0.116600 43 V 0.174539 -0.234516 44 V 0.186121 -0.276639 45 V 0.192474 -0.271140 46 V 0.196043 -0.249999 47 V 0.202049 -0.273099 48 V 0.202877 -0.250428 49 V 0.205074 -0.251804 50 V 0.209083 -0.272239 51 V 0.221509 -0.255642 52 V 0.222237 -0.252637 53 V 0.223383 -0.246648 54 V 0.224588 -0.216159 55 V 0.233827 -0.269816 56 V 0.234273 -0.279190 Total kinetic energy from orbitals=-3.769931976348D+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 -0.000001693 -0.000005412 0.000003361 2 6 -0.000001205 0.000004970 0.000003521 3 6 -0.000009700 0.000001968 -0.000003649 4 6 -0.000009324 -0.000001408 -0.000003417 5 1 -0.000000280 0.000000258 -0.000000024 6 1 -0.000000512 0.000000151 -0.000000141 7 1 0.000000185 0.000000184 -0.000000751 8 1 0.000000125 -0.000000661 -0.000000807 9 6 -0.000010637 0.000000346 0.000005906 10 1 0.000001170 0.000001009 -0.000001201 11 1 -0.000000494 -0.000002826 0.000004197 12 6 -0.000010321 -0.000000313 0.000005980 13 1 -0.000000455 0.000002826 0.000004181 14 1 0.000001023 -0.000001035 -0.000001212 15 6 0.000101512 -0.000000099 0.000059672 16 1 -0.000029948 0.000000008 0.000027228 17 1 0.000017335 0.000000004 -0.000025769 18 8 0.000017055 -0.000034966 -0.000013321 19 8 0.000017701 0.000035176 -0.000013033 20 6 -0.000037853 -0.000029575 -0.000033521 21 1 -0.000002437 0.000004941 0.000008298 22 6 -0.000038790 0.000029440 -0.000033903 23 1 -0.000002457 -0.000004986 0.000008406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101512 RMS 0.000020028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062765 RMS 0.000012320 Search for a local minimum. Step number 1 out of a maximum of 138 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 --- 0.00363 0.00609 0.01171 0.01259 0.01617 Eigenvalues --- 0.01886 0.01898 0.02726 0.03110 0.03629 Eigenvalues --- 0.03937 0.04346 0.04368 0.04909 0.04954 Eigenvalues --- 0.05167 0.05229 0.05501 0.06857 0.07171 Eigenvalues --- 0.07701 0.07765 0.07850 0.07851 0.08375 Eigenvalues --- 0.08432 0.08737 0.09520 0.10108 0.10365 Eigenvalues --- 0.11511 0.11978 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18921 0.20783 0.23749 0.24149 Eigenvalues --- 0.25431 0.25787 0.27145 0.27713 0.27808 Eigenvalues --- 0.29934 0.32905 0.32905 0.32939 0.32939 Eigenvalues --- 0.33158 0.33158 0.33287 0.33287 0.33737 Eigenvalues --- 0.33775 0.36141 0.36216 0.36216 0.36268 Eigenvalues --- 0.39157 0.39365 0.50944 RFO step: Lambda=-8.96611889D-08 EMin= 3.62607650D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020731 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00000 0.00000 0.00002 0.00002 2.53610 R2 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.86812 0.00000 0.00000 0.00000 0.00000 2.86813 R5 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R8 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93040 0.00001 0.00000 0.00003 0.00003 2.93043 R11 2.93618 0.00002 0.00000 0.00007 0.00007 2.93625 R12 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R13 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R14 2.91803 0.00001 0.00000 0.00001 0.00001 2.91804 R15 2.08775 0.00000 0.00000 0.00001 0.00001 2.08775 R16 2.08550 0.00000 0.00000 -0.00001 -0.00001 2.08550 R17 2.07777 -0.00004 0.00000 -0.00011 -0.00011 2.07766 R18 2.07711 -0.00003 0.00000 -0.00008 -0.00008 2.07703 R19 2.71839 0.00006 0.00000 0.00015 0.00015 2.71854 R20 2.71839 0.00006 0.00000 0.00015 0.00015 2.71854 R21 2.72829 0.00006 0.00000 0.00016 0.00016 2.72844 R22 2.72828 0.00006 0.00000 0.00016 0.00016 2.72844 R23 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 R24 2.94320 0.00003 0.00000 0.00008 0.00008 2.94328 R25 2.09159 -0.00001 0.00000 -0.00003 -0.00003 2.09156 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A4 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08003 0.00000 0.00000 0.00000 0.00000 2.08003 A7 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A8 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A9 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A10 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A11 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A12 1.90732 0.00001 0.00000 0.00011 0.00011 1.90743 A13 1.97472 0.00000 0.00000 -0.00001 -0.00001 1.97471 A14 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87388 A15 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A16 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A17 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A18 1.90732 0.00001 0.00000 0.00011 0.00011 1.90743 A19 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A20 1.90691 0.00000 0.00000 0.00004 0.00004 1.90694 A21 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A22 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A23 1.92926 0.00000 0.00000 -0.00002 -0.00002 1.92924 A24 1.93615 0.00000 0.00000 0.00003 0.00003 1.93619 A25 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A26 1.90691 0.00000 0.00000 0.00004 0.00004 1.90694 A27 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A28 1.93615 0.00000 0.00000 0.00003 0.00003 1.93619 A29 1.92927 0.00000 0.00000 -0.00003 -0.00003 1.92924 A30 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85902 A31 2.01672 -0.00002 0.00000 -0.00013 -0.00013 2.01659 A32 1.87344 0.00002 0.00000 0.00010 0.00010 1.87354 A33 1.87344 0.00002 0.00000 0.00010 0.00010 1.87354 A34 1.91190 0.00001 0.00000 0.00003 0.00003 1.91193 A35 1.91190 0.00001 0.00000 0.00003 0.00003 1.91193 A36 1.87074 -0.00004 0.00000 -0.00012 -0.00012 1.87062 A37 1.91061 0.00002 0.00000 0.00010 0.00010 1.91071 A38 1.91062 0.00002 0.00000 0.00010 0.00010 1.91071 A39 1.95071 0.00002 0.00000 0.00016 0.00016 1.95087 A40 1.95101 0.00000 0.00000 -0.00005 -0.00005 1.95096 A41 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A42 1.81458 0.00000 0.00000 -0.00002 -0.00002 1.81456 A43 1.83642 -0.00001 0.00000 -0.00002 -0.00002 1.83640 A44 1.99175 0.00000 0.00000 -0.00004 -0.00004 1.99171 A45 1.95071 0.00002 0.00000 0.00016 0.00016 1.95087 A46 1.91454 -0.00001 0.00000 -0.00002 -0.00002 1.91452 A47 1.95101 0.00000 0.00000 -0.00005 -0.00005 1.95096 A48 1.83642 -0.00001 0.00000 -0.00002 -0.00002 1.83640 A49 1.81458 0.00000 0.00000 -0.00002 -0.00002 1.81456 A50 1.99175 0.00000 0.00000 -0.00004 -0.00004 1.99171 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12519 0.00000 0.00000 0.00000 0.00000 -3.12518 D3 3.12519 0.00000 0.00000 0.00000 0.00000 3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13983 0.00000 0.00000 0.00000 0.00000 3.13983 D6 1.00380 0.00000 0.00000 0.00005 0.00005 1.00385 D7 -1.03106 -0.00001 0.00000 -0.00003 -0.00003 -1.03109 D8 0.01340 0.00000 0.00000 0.00000 0.00000 0.01340 D9 -2.12264 0.00000 0.00000 0.00005 0.00005 -2.12258 D10 2.12569 0.00000 0.00000 -0.00003 -0.00003 2.12566 D11 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D12 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D13 1.03106 0.00001 0.00000 0.00003 0.00003 1.03109 D14 -0.01340 0.00000 0.00000 0.00000 0.00000 -0.01340 D15 2.12264 0.00000 0.00000 -0.00005 -0.00005 2.12258 D16 -2.12569 0.00000 0.00000 0.00003 0.00003 -2.12566 D17 0.95495 0.00000 0.00000 0.00004 0.00004 0.95500 D18 3.08420 0.00000 0.00000 0.00011 0.00011 3.08431 D19 -1.16880 0.00000 0.00000 0.00009 0.00009 -1.16871 D20 3.11773 0.00000 0.00000 -0.00001 -0.00001 3.11771 D21 -1.03621 0.00000 0.00000 0.00005 0.00005 -1.03616 D22 0.99398 0.00000 0.00000 0.00003 0.00003 0.99401 D23 -1.03881 0.00000 0.00000 0.00005 0.00005 -1.03876 D24 1.09045 0.00000 0.00000 0.00011 0.00011 1.09056 D25 3.12063 0.00000 0.00000 0.00009 0.00009 3.12072 D26 -3.00648 0.00000 0.00000 -0.00008 -0.00008 -3.00655 D27 -0.97655 0.00000 0.00000 -0.00002 -0.00002 -0.97657 D28 1.25089 0.00000 0.00000 -0.00012 -0.00012 1.25076 D29 1.13433 0.00000 0.00000 -0.00005 -0.00005 1.13428 D30 -3.11893 0.00000 0.00000 0.00001 0.00001 -3.11892 D31 -0.89149 0.00000 0.00000 -0.00009 -0.00009 -0.89159 D32 -0.99434 0.00000 0.00000 -0.00011 -0.00011 -0.99445 D33 1.03559 0.00000 0.00000 -0.00006 -0.00006 1.03553 D34 -3.02016 -0.00001 0.00000 -0.00016 -0.00016 -3.02032 D35 1.16880 0.00000 0.00000 -0.00009 -0.00009 1.16871 D36 -3.08420 0.00000 0.00000 -0.00011 -0.00011 -3.08431 D37 -0.95495 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D38 -0.99398 0.00000 0.00000 -0.00003 -0.00003 -0.99401 D39 1.03621 0.00000 0.00000 -0.00005 -0.00005 1.03616 D40 -3.11773 0.00000 0.00000 0.00001 0.00001 -3.11771 D41 -3.12063 0.00000 0.00000 -0.00009 -0.00009 -3.12072 D42 -1.09045 0.00000 0.00000 -0.00011 -0.00011 -1.09056 D43 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D44 3.00647 0.00000 0.00000 0.00008 0.00008 3.00655 D45 -1.25089 0.00000 0.00000 0.00012 0.00012 -1.25077 D46 0.97655 0.00000 0.00000 0.00002 0.00002 0.97657 D47 -1.13433 0.00000 0.00000 0.00005 0.00005 -1.13428 D48 0.89149 0.00000 0.00000 0.00009 0.00009 0.89159 D49 3.11893 0.00000 0.00000 -0.00001 -0.00001 3.11892 D50 0.99434 0.00000 0.00000 0.00012 0.00012 0.99445 D51 3.02016 0.00001 0.00000 0.00016 0.00016 3.02032 D52 -1.03559 0.00000 0.00000 0.00006 0.00006 -1.03553 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11179 0.00000 0.00000 -0.00007 -0.00007 -2.11185 D55 2.11320 0.00000 0.00000 -0.00005 -0.00005 2.11316 D56 -2.11320 0.00000 0.00000 0.00005 0.00005 -2.11316 D57 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05818 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11179 0.00000 0.00000 0.00007 0.00007 2.11185 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05820 0.00000 0.00000 0.00002 0.00002 -2.05818 D62 -2.33026 0.00000 0.00000 0.00001 0.00001 -2.33026 D63 1.75071 0.00000 0.00000 0.00009 0.00009 1.75080 D64 -0.32228 0.00001 0.00000 0.00011 0.00011 -0.32217 D65 2.33027 0.00000 0.00000 -0.00001 -0.00001 2.33026 D66 -1.75071 0.00000 0.00000 -0.00009 -0.00009 -1.75080 D67 0.32228 -0.00001 0.00000 -0.00011 -0.00011 0.32217 D68 -1.88076 0.00000 0.00000 -0.00010 -0.00010 -1.88086 D69 2.29515 0.00000 0.00000 -0.00011 -0.00011 2.29505 D70 0.19607 0.00000 0.00000 -0.00005 -0.00005 0.19602 D71 1.88076 0.00000 0.00000 0.00010 0.00010 1.88086 D72 -0.19607 0.00000 0.00000 0.00005 0.00005 -0.19602 D73 -2.29516 0.00000 0.00000 0.00011 0.00011 -2.29505 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10085 0.00001 0.00000 0.00017 0.00017 2.10102 D76 -2.20451 0.00001 0.00000 0.00011 0.00011 -2.20440 D77 -2.10085 -0.00001 0.00000 -0.00017 -0.00017 -2.10102 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.97782 -0.00001 0.00000 -0.00005 -0.00005 1.97777 D80 2.20452 -0.00001 0.00000 -0.00011 -0.00011 2.20440 D81 -1.97782 0.00001 0.00000 0.00005 0.00005 -1.97776 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-4.483044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,22) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,20) 1.5538 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5442 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1048 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1036 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0992 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4385 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4385 -DE/DX = 0.0001 ! ! R21 R(18,20) 1.4437 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.4437 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.1068 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5575 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1068 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5811 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.2354 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5811 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.2354 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.1771 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.1432 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.3695 -DE/DX = 0.0 ! ! A9 A(2,3,22) 105.7354 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.654 -DE/DX = 0.0 ! ! A11 A(7,3,22) 110.4622 -DE/DX = 0.0 ! ! A12 A(12,3,22) 109.2812 -DE/DX = 0.0 ! ! A13 A(1,4,8) 113.1432 -DE/DX = 0.0 ! ! A14 A(1,4,9) 107.3695 -DE/DX = 0.0 ! ! A15 A(1,4,20) 105.7354 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.654 -DE/DX = 0.0 ! ! A17 A(8,4,20) 110.4622 -DE/DX = 0.0 ! ! A18 A(9,4,20) 109.2812 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5279 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2576 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.9969 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.515 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5387 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9334 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9969 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5279 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9334 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5388 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5149 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.5495 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.3403 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.3403 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5437 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5437 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.1854 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.4702 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.4702 -DE/DX = 0.0 ! ! A39 A(4,20,18) 111.7676 -DE/DX = 0.0 ! ! A40 A(4,20,21) 111.7848 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.6949 -DE/DX = 0.0 ! ! A42 A(18,20,21) 103.9675 -DE/DX = 0.0 ! ! A43 A(18,20,22) 105.2192 -DE/DX = 0.0 ! ! A44 A(21,20,22) 114.119 -DE/DX = 0.0 ! ! A45 A(3,22,19) 111.7676 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.6948 -DE/DX = 0.0 ! ! A47 A(3,22,23) 111.7847 -DE/DX = 0.0 ! ! A48 A(19,22,20) 105.2192 -DE/DX = 0.0 ! ! A49 A(19,22,23) 103.9675 -DE/DX = 0.0 ! ! A50 A(20,22,23) 114.119 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.06 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.06 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.8993 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 57.5134 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -59.0754 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.7677 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -121.6182 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 121.793 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.8993 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -57.5134 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 59.0754 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.7677 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 121.6182 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) -121.793 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 54.7147 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 176.7118 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -66.9672 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 178.6325 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -59.3703 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 56.9506 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) -59.5192 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) 62.4779 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) 178.7989 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -172.2584 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) -55.9523 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 71.6706 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 64.9923 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) -178.7015 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -51.0787 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -56.9714 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) 59.3347 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) -173.0425 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 66.9672 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -176.7118 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -54.7146 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -56.9507 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 59.3703 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -178.6325 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) -178.7989 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) -62.4779 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) 59.5193 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 172.2583 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -71.6707 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) 55.9522 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -64.9923 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 51.0787 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) 178.7016 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 56.9714 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) 173.0424 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) -59.3347 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.9965 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 121.0776 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -121.0776 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 117.926 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.9965 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -117.9259 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -133.5143 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 100.3085 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -18.4652 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 133.5144 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -100.3084 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 18.4652 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -107.7595 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 131.5027 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.2341 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 107.7594 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.2341 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -131.5027 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 120.3701 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -126.3093 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -120.3701 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 113.3206 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 126.3094 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -113.3205 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408154 1.517745 0.000000 4 C 1.517745 2.408155 2.604742 0.000000 5 H 1.078172 2.161968 3.446337 2.249780 0.000000 6 H 2.161967 1.078171 2.249781 3.446336 2.616659 7 H 3.364002 2.202307 1.107136 3.711632 4.330925 8 H 2.202307 3.364001 3.711631 1.107135 2.479721 9 C 2.472541 2.861079 2.535114 1.550701 3.289207 10 H 2.762391 3.277553 3.287230 2.183279 3.313076 11 H 3.436695 3.865572 3.291464 2.180668 4.219915 12 C 2.861078 2.472541 1.550701 2.535114 3.854791 13 H 3.865572 3.436695 2.180667 3.291464 4.890186 14 H 3.277554 2.762391 2.183279 3.287231 4.128351 15 C 4.479621 4.479621 3.370841 3.370842 5.439166 16 H 5.455871 5.455871 4.342795 4.342796 6.379111 17 H 4.681686 4.681686 3.504221 3.504222 5.656360 18 O 3.750664 4.144266 3.491930 2.482409 4.548805 19 O 4.144265 3.750664 2.482408 3.491930 5.172083 20 C 2.448834 2.843761 2.543814 1.553760 3.268206 21 H 2.809288 3.346080 3.365808 2.217134 3.359229 22 C 2.843761 2.448835 1.553760 2.543815 3.841427 23 H 3.346079 2.809288 2.217134 3.365809 4.210314 6 7 8 9 10 6 H 0.000000 7 H 2.479723 0.000000 8 H 4.330923 4.818313 0.000000 9 C 3.854790 3.504539 2.200354 0.000000 10 H 4.128350 4.181845 2.513247 1.103601 0.000000 11 H 4.890186 4.197595 2.525032 1.104788 1.769653 12 C 3.289207 2.200355 3.504538 1.544156 2.190459 13 H 4.219915 2.525033 4.197594 2.196360 2.922703 14 H 3.313076 2.513248 4.181844 2.190459 2.318532 15 C 5.439166 3.954368 3.954369 3.272165 4.344136 16 H 6.379111 4.814702 4.814703 4.346735 5.404798 17 H 5.656360 4.070514 4.070515 2.916206 3.883934 18 O 5.172083 4.357306 2.798110 2.926964 3.934888 19 O 4.548805 2.798109 4.357306 3.484621 4.566383 20 C 3.841426 3.513840 2.200605 2.531807 3.492970 21 H 4.210314 4.264444 2.514477 3.509818 4.361249 22 C 3.268207 2.200606 3.513839 2.969012 3.976418 23 H 3.359229 2.514477 4.264444 4.015047 4.972808 11 12 13 14 15 11 H 0.000000 12 C 2.196360 0.000000 13 H 2.333599 1.104788 0.000000 14 H 2.922704 1.103601 1.769652 0.000000 15 C 2.840558 3.272165 2.840558 4.344135 0.000000 16 H 3.822025 4.346735 3.822025 5.404797 1.099508 17 H 2.273680 2.916205 2.273679 3.883933 1.099159 18 O 2.589381 3.484620 3.479697 4.566383 1.438510 19 O 3.479698 2.926965 2.589383 3.934888 1.438510 20 C 2.778655 2.969012 3.369784 3.976418 2.353339 21 H 3.761782 4.015047 4.460541 4.972808 3.117931 22 C 3.369784 2.531808 2.778656 3.492971 2.353338 23 H 4.460541 3.509819 3.761783 4.361249 3.117931 16 17 18 19 20 16 H 0.000000 17 H 1.859980 0.000000 18 O 2.054517 2.082145 0.000000 19 O 2.054517 2.082145 2.315478 0.000000 20 C 3.157949 2.943252 1.443747 2.385519 0.000000 21 H 3.667524 3.879433 2.020116 3.127566 1.106821 22 C 3.157948 2.943251 2.385519 1.443746 1.557475 23 H 3.667524 3.879433 3.127567 2.020115 2.249360 21 22 23 21 H 0.000000 22 C 2.249360 0.000000 23 H 2.462042 1.106821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949069 1.1849605 1.0822296 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.021304,-0.671017,-0.658968|C,-2 .021304,0.671019,-0.658967|C,-0.792995,1.302371,-0.029521|C,-0.792996, -1.302371,-0.029523|H,-2.801651,-1.308329,-1.042825|H,-2.801651,1.3083 3,-1.042823|H,-0.818535,2.409157,-0.040598|H,-0.818536,-2.409156,-0.04 0601|C,-0.693404,-0.772079,1.424281|H,-1.539995,-1.159267,2.016991|H,0 .225362,-1.166801,1.893984|C,-0.693404,0.772077,1.424282|H,0.225362,1. 166798,1.893986|H,-1.539994,1.159265,2.016993|C,2.294481,0.,0.336393|H ,3.34953,0.,0.026895|H,2.118738,0.,1.421411|O,1.675244,-1.157739,-0.25 1396|O,1.675244,1.157739,-0.251396|C,0.417634,-0.778737,-0.850713|H,0. 455703,-1.23102,-1.86019|C,0.417635,0.778738,-0.850712|H,0.455703,1.23 1022,-1.860189||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD= 2.722e-009|RMSF=2.003e-005|Dipole=-0.6302597,0.0000006,0.1637599|PG=C0 1 [X(C9H12O2)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:19:10 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_pm6_llt15_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.021304,-0.671017,-0.658968 C,0,-2.021304,0.671019,-0.658967 C,0,-0.792995,1.302371,-0.029521 C,0,-0.792996,-1.302371,-0.029523 H,0,-2.801651,-1.308329,-1.042825 H,0,-2.801651,1.30833,-1.042823 H,0,-0.818535,2.409157,-0.040598 H,0,-0.818536,-2.409156,-0.040601 C,0,-0.693404,-0.772079,1.424281 H,0,-1.539995,-1.159267,2.016991 H,0,0.225362,-1.166801,1.893984 C,0,-0.693404,0.772077,1.424282 H,0,0.225362,1.166798,1.893986 H,0,-1.539994,1.159265,2.016993 C,0,2.294481,0.,0.336393 H,0,3.34953,0.,0.026895 H,0,2.118738,0.,1.421411 O,0,1.675244,-1.157739,-0.251396 O,0,1.675244,1.157739,-0.251396 C,0,0.417634,-0.778737,-0.850713 H,0,0.455703,-1.23102,-1.86019 C,0,0.417635,0.778738,-0.850712 H,0,0.455703,1.231022,-1.860189 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5177 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5177 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5507 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.5538 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5507 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5442 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1048 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1036 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0992 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4385 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4385 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4437 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4437 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1068 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5575 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1068 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5811 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.2354 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.177 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5811 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 126.2354 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.1771 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 113.1432 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 107.3695 calculate D2E/DX2 analytically ! ! A9 A(2,3,22) 105.7354 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.654 calculate D2E/DX2 analytically ! ! A11 A(7,3,22) 110.4622 calculate D2E/DX2 analytically ! ! A12 A(12,3,22) 109.2812 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 113.1432 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 107.3695 calculate D2E/DX2 analytically ! ! A15 A(1,4,20) 105.7354 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.654 calculate D2E/DX2 analytically ! ! A17 A(8,4,20) 110.4622 calculate D2E/DX2 analytically ! ! A18 A(9,4,20) 109.2812 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.5279 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.2576 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.9969 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.515 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5387 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.9334 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.9969 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.2576 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.5279 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.9334 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.5388 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.5149 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 115.5495 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.3403 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 107.3403 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.5437 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.5437 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 107.1854 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 109.4702 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 109.4702 calculate D2E/DX2 analytically ! ! A39 A(4,20,18) 111.7676 calculate D2E/DX2 analytically ! ! A40 A(4,20,21) 111.7848 calculate D2E/DX2 analytically ! ! A41 A(4,20,22) 109.6949 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 103.9675 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 105.2192 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 114.119 calculate D2E/DX2 analytically ! ! A45 A(3,22,19) 111.7676 calculate D2E/DX2 analytically ! ! A46 A(3,22,20) 109.6948 calculate D2E/DX2 analytically ! ! A47 A(3,22,23) 111.7847 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 105.2192 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 103.9675 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 114.119 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -179.06 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 179.06 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.8993 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 57.5134 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,20) -59.0754 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.7677 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) -121.6182 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,20) 121.793 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -179.8993 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -57.5134 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,22) 59.0754 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -0.7677 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) 121.6182 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,22) -121.793 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) 54.7147 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 176.7118 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -66.9672 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 178.6325 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -59.3703 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 56.9506 calculate D2E/DX2 analytically ! ! D23 D(22,3,12,9) -59.5192 calculate D2E/DX2 analytically ! ! D24 D(22,3,12,13) 62.4779 calculate D2E/DX2 analytically ! ! D25 D(22,3,12,14) 178.7989 calculate D2E/DX2 analytically ! ! D26 D(2,3,22,19) -172.2584 calculate D2E/DX2 analytically ! ! D27 D(2,3,22,20) -55.9523 calculate D2E/DX2 analytically ! ! D28 D(2,3,22,23) 71.6706 calculate D2E/DX2 analytically ! ! D29 D(7,3,22,19) 64.9923 calculate D2E/DX2 analytically ! ! D30 D(7,3,22,20) -178.7015 calculate D2E/DX2 analytically ! ! D31 D(7,3,22,23) -51.0787 calculate D2E/DX2 analytically ! ! D32 D(12,3,22,19) -56.9714 calculate D2E/DX2 analytically ! ! D33 D(12,3,22,20) 59.3347 calculate D2E/DX2 analytically ! ! D34 D(12,3,22,23) -173.0425 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 66.9672 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -176.7118 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) -54.7146 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -56.9507 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 59.3703 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -178.6325 calculate D2E/DX2 analytically ! ! D41 D(20,4,9,10) -178.7989 calculate D2E/DX2 analytically ! ! D42 D(20,4,9,11) -62.4779 calculate D2E/DX2 analytically ! ! D43 D(20,4,9,12) 59.5193 calculate D2E/DX2 analytically ! ! D44 D(1,4,20,18) 172.2583 calculate D2E/DX2 analytically ! ! D45 D(1,4,20,21) -71.6707 calculate D2E/DX2 analytically ! ! D46 D(1,4,20,22) 55.9522 calculate D2E/DX2 analytically ! ! D47 D(8,4,20,18) -64.9923 calculate D2E/DX2 analytically ! ! D48 D(8,4,20,21) 51.0787 calculate D2E/DX2 analytically ! ! D49 D(8,4,20,22) 178.7016 calculate D2E/DX2 analytically ! ! D50 D(9,4,20,18) 56.9714 calculate D2E/DX2 analytically ! ! D51 D(9,4,20,21) 173.0424 calculate D2E/DX2 analytically ! ! D52 D(9,4,20,22) -59.3347 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -120.9965 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 121.0776 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -121.0776 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 117.926 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0001 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 120.9965 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -117.9259 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -133.5143 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 100.3085 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -18.4652 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 133.5144 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -100.3084 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 18.4652 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,4) -107.7595 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 131.5027 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 11.2341 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,3) 107.7594 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -11.2341 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -131.5027 calculate D2E/DX2 analytically ! ! D74 D(4,20,22,3) 0.0 calculate D2E/DX2 analytically ! ! D75 D(4,20,22,19) 120.3701 calculate D2E/DX2 analytically ! ! D76 D(4,20,22,23) -126.3093 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,3) -120.3701 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 113.3206 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,3) 126.3094 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -113.3205 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0001 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342036 0.000000 3 C 2.408154 1.517745 0.000000 4 C 1.517745 2.408155 2.604742 0.000000 5 H 1.078172 2.161968 3.446337 2.249780 0.000000 6 H 2.161967 1.078171 2.249781 3.446336 2.616659 7 H 3.364002 2.202307 1.107136 3.711632 4.330925 8 H 2.202307 3.364001 3.711631 1.107135 2.479721 9 C 2.472541 2.861079 2.535114 1.550701 3.289207 10 H 2.762391 3.277553 3.287230 2.183279 3.313076 11 H 3.436695 3.865572 3.291464 2.180668 4.219915 12 C 2.861078 2.472541 1.550701 2.535114 3.854791 13 H 3.865572 3.436695 2.180667 3.291464 4.890186 14 H 3.277554 2.762391 2.183279 3.287231 4.128351 15 C 4.479621 4.479621 3.370841 3.370842 5.439166 16 H 5.455871 5.455871 4.342795 4.342796 6.379111 17 H 4.681686 4.681686 3.504221 3.504222 5.656360 18 O 3.750664 4.144266 3.491930 2.482409 4.548805 19 O 4.144265 3.750664 2.482408 3.491930 5.172083 20 C 2.448834 2.843761 2.543814 1.553760 3.268206 21 H 2.809288 3.346080 3.365808 2.217134 3.359229 22 C 2.843761 2.448835 1.553760 2.543815 3.841427 23 H 3.346079 2.809288 2.217134 3.365809 4.210314 6 7 8 9 10 6 H 0.000000 7 H 2.479723 0.000000 8 H 4.330923 4.818313 0.000000 9 C 3.854790 3.504539 2.200354 0.000000 10 H 4.128350 4.181845 2.513247 1.103601 0.000000 11 H 4.890186 4.197595 2.525032 1.104788 1.769653 12 C 3.289207 2.200355 3.504538 1.544156 2.190459 13 H 4.219915 2.525033 4.197594 2.196360 2.922703 14 H 3.313076 2.513248 4.181844 2.190459 2.318532 15 C 5.439166 3.954368 3.954369 3.272165 4.344136 16 H 6.379111 4.814702 4.814703 4.346735 5.404798 17 H 5.656360 4.070514 4.070515 2.916206 3.883934 18 O 5.172083 4.357306 2.798110 2.926964 3.934888 19 O 4.548805 2.798109 4.357306 3.484621 4.566383 20 C 3.841426 3.513840 2.200605 2.531807 3.492970 21 H 4.210314 4.264444 2.514477 3.509818 4.361249 22 C 3.268207 2.200606 3.513839 2.969012 3.976418 23 H 3.359229 2.514477 4.264444 4.015047 4.972808 11 12 13 14 15 11 H 0.000000 12 C 2.196360 0.000000 13 H 2.333599 1.104788 0.000000 14 H 2.922704 1.103601 1.769652 0.000000 15 C 2.840558 3.272165 2.840558 4.344135 0.000000 16 H 3.822025 4.346735 3.822025 5.404797 1.099508 17 H 2.273680 2.916205 2.273679 3.883933 1.099159 18 O 2.589381 3.484620 3.479697 4.566383 1.438510 19 O 3.479698 2.926965 2.589383 3.934888 1.438510 20 C 2.778655 2.969012 3.369784 3.976418 2.353339 21 H 3.761782 4.015047 4.460541 4.972808 3.117931 22 C 3.369784 2.531808 2.778656 3.492971 2.353338 23 H 4.460541 3.509819 3.761783 4.361249 3.117931 16 17 18 19 20 16 H 0.000000 17 H 1.859980 0.000000 18 O 2.054517 2.082145 0.000000 19 O 2.054517 2.082145 2.315478 0.000000 20 C 3.157949 2.943252 1.443747 2.385519 0.000000 21 H 3.667524 3.879433 2.020116 3.127566 1.106821 22 C 3.157948 2.943251 2.385519 1.443746 1.557475 23 H 3.667524 3.879433 3.127567 2.020115 2.249360 21 22 23 21 H 0.000000 22 C 2.249360 0.000000 23 H 2.462042 1.106821 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.021304 -0.671017 -0.658968 2 6 0 -2.021304 0.671019 -0.658967 3 6 0 -0.792995 1.302371 -0.029521 4 6 0 -0.792996 -1.302371 -0.029523 5 1 0 -2.801651 -1.308329 -1.042825 6 1 0 -2.801651 1.308330 -1.042823 7 1 0 -0.818535 2.409157 -0.040598 8 1 0 -0.818536 -2.409156 -0.040601 9 6 0 -0.693404 -0.772079 1.424281 10 1 0 -1.539995 -1.159267 2.016991 11 1 0 0.225362 -1.166801 1.893984 12 6 0 -0.693404 0.772077 1.424282 13 1 0 0.225362 1.166798 1.893986 14 1 0 -1.539994 1.159265 2.016993 15 6 0 2.294481 0.000000 0.336393 16 1 0 3.349530 0.000000 0.026895 17 1 0 2.118738 0.000000 1.421411 18 8 0 1.675244 -1.157739 -0.251396 19 8 0 1.675244 1.157739 -0.251396 20 6 0 0.417634 -0.778737 -0.850713 21 1 0 0.455703 -1.231020 -1.860190 22 6 0 0.417635 0.778738 -0.850712 23 1 0 0.455703 1.231022 -1.860189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949069 1.1849605 1.0822296 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.819710976585 -1.268038381243 -1.245269280790 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 -3.819710913846 1.268042119231 -1.245267391064 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.498543267771 2.461124435257 -0.055786835623 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 -1.498545279268 -2.461124591567 -0.055790615076 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 -5.294353124998 -2.472383485963 -1.970653884981 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 -5.294353002670 2.472385407187 -1.970650105529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.546806821464 4.552646864163 -0.076719331997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.546808936444 -4.552645128359 -0.076725001176 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -1.310343649451 -1.459017945763 2.691500795818 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 H10 Shell 10 S 6 bf 25 - 25 -2.910168804118 -2.190697188125 3.811560372041 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 0.425872452303 -2.204934467340 3.579110829613 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 C12 Shell 12 SP 6 bf 27 - 30 -1.310343577262 1.459014000689 2.691502685544 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.425872561398 2.204928546636 3.579114609065 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.910166806001 2.190693322207 3.811564151493 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 C15 Shell 15 SP 6 bf 33 - 36 4.335940753200 -0.000000222493 0.635690412565 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 H16 Shell 16 S 6 bf 37 - 37 6.329694419975 -0.000000271816 0.050823953890 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 H17 Shell 17 S 6 bf 38 - 38 4.003834613429 -0.000000214277 2.686077281817 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 O18 Shell 18 SP 6 bf 39 - 42 3.165752357727 -2.187809836905 -0.475069821357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.165752465975 2.187809449817 -0.475069821357 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C20 Shell 20 SP 6 bf 47 - 50 0.789213893467 -1.471599794296 -1.607614818140 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 H21 Shell 21 S 6 bf 51 - 51 0.861153856476 -2.326290800636 -3.515249885587 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 52 - 55 0.789215856004 1.471601414520 -1.607612928414 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 56 - 56 0.861153971575 2.326294307026 -3.515247995861 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1834736109 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\exo\exo_q2_product_pm6_llt15_freq.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=911009. 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) = -0.113671570973 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 Alpha occ. eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 Alpha occ. eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 Alpha occ. eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 Alpha occ. eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 Alpha virt. eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 Alpha virt. eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 Alpha virt. eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 Alpha virt. eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 Alpha virt. eigenvalues -- 0.23427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16233 -1.10536 -1.04694 -0.97066 -0.95942 1 1 C 1S 0.15806 -0.30178 0.02463 -0.05154 -0.18336 2 1PX 0.06563 -0.07890 0.01577 -0.01940 -0.07485 3 1PY 0.03782 -0.07254 -0.01991 -0.01541 0.13851 4 1PZ 0.02860 -0.04320 0.00572 0.04633 -0.03709 5 2 C 1S 0.15806 -0.30178 -0.02464 -0.05154 0.18336 6 1PX 0.06563 -0.07890 -0.01577 -0.01940 0.07485 7 1PY -0.03782 0.07254 -0.01991 0.01541 0.13851 8 1PZ 0.02860 -0.04320 -0.00573 0.04633 0.03709 9 3 C 1S 0.22553 -0.27857 -0.10792 0.00092 0.43374 10 1PX 0.03596 0.04878 -0.04215 -0.05368 -0.00442 11 1PY -0.07634 0.08347 -0.00673 -0.00036 0.02853 12 1PZ -0.00665 0.00096 0.00812 0.16258 -0.00333 13 4 C 1S 0.22553 -0.27857 0.10792 0.00091 -0.43374 14 1PX 0.03596 0.04878 0.04215 -0.05368 0.00442 15 1PY 0.07634 -0.08347 -0.00673 0.00036 0.02853 16 1PZ -0.00665 0.00096 -0.00812 0.16258 0.00333 17 5 H 1S 0.04010 -0.08891 0.01119 -0.02062 -0.09241 18 6 H 1S 0.04010 -0.08891 -0.01119 -0.02062 0.09241 19 7 H 1S 0.06953 -0.08785 -0.05267 0.00068 0.20926 20 8 H 1S 0.06953 -0.08785 0.05267 0.00068 -0.20926 21 9 C 1S 0.17711 -0.22236 0.04497 0.36578 -0.20642 22 1PX 0.01159 0.02571 0.00825 -0.00637 0.00773 23 1PY 0.03034 -0.03670 -0.02677 0.07160 0.12067 24 1PZ -0.06255 0.06959 -0.02129 0.04208 0.07922 25 10 H 1S 0.05863 -0.08893 0.01679 0.16833 -0.09726 26 11 H 1S 0.07564 -0.06732 0.02815 0.16500 -0.09406 27 12 C 1S 0.17711 -0.22236 -0.04497 0.36578 0.20642 28 1PX 0.01159 0.02571 -0.00825 -0.00637 -0.00773 29 1PY -0.03034 0.03670 -0.02677 -0.07160 0.12067 30 1PZ -0.06255 0.06959 0.02129 0.04208 -0.07922 31 13 H 1S 0.07564 -0.06732 -0.02815 0.16500 0.09406 32 14 H 1S 0.05863 -0.08893 -0.01679 0.16833 0.09726 33 15 C 1S 0.26412 0.27543 0.00000 0.31871 0.00000 34 1PX -0.13119 -0.07959 0.00000 0.02987 0.00000 35 1PY 0.00000 0.00000 -0.25371 0.00000 -0.12556 36 1PZ -0.08701 -0.08808 0.00000 0.03538 0.00000 37 16 H 1S 0.07401 0.09709 0.00000 0.14765 0.00000 38 17 H 1S 0.09621 0.08288 0.00000 0.16530 0.00000 39 18 O 1S 0.36566 0.34040 0.60496 0.01287 0.18630 40 1PX -0.08412 0.02086 -0.07587 0.16604 0.08854 41 1PY 0.16397 0.13463 0.08051 0.05614 0.04194 42 1PZ -0.00321 0.01647 -0.00595 0.13351 0.03574 43 19 O 1S 0.36566 0.34041 -0.60495 0.01287 -0.18630 44 1PX -0.08412 0.02086 0.07587 0.16604 -0.08855 45 1PY -0.16397 -0.13463 0.08051 -0.05614 0.04194 46 1PZ -0.00321 0.01647 0.00595 0.13351 -0.03574 47 20 C 1S 0.33286 -0.05051 0.18532 -0.33128 -0.17864 48 1PX 0.05408 0.18247 0.11155 -0.00977 0.11423 49 1PY 0.06842 -0.00096 -0.10303 -0.04503 0.10168 50 1PZ 0.08299 0.00652 0.06886 0.06380 -0.02702 51 21 H 1S 0.10436 -0.02338 0.07331 -0.16575 -0.08721 52 22 C 1S 0.33286 -0.05051 -0.18532 -0.33128 0.17864 53 1PX 0.05408 0.18247 -0.11155 -0.00977 -0.11423 54 1PY -0.06842 0.00096 -0.10303 0.04503 0.10168 55 1PZ 0.08299 0.00652 -0.06886 0.06380 0.02702 56 23 H 1S 0.10437 -0.02338 -0.07331 -0.16575 0.08721 6 7 8 9 10 O O O O O Eigenvalues -- -0.94987 -0.85908 -0.80712 -0.77378 -0.76134 1 1 C 1S 0.43794 -0.16356 -0.06968 -0.11526 0.31709 2 1PX -0.04539 0.09081 0.00617 0.15245 -0.00228 3 1PY 0.14780 -0.06987 0.05111 -0.16635 -0.22804 4 1PZ -0.03054 0.00198 -0.03046 0.08160 -0.01672 5 2 C 1S 0.43794 -0.16355 0.06968 -0.11526 -0.31709 6 1PX -0.04539 0.09081 -0.00617 0.15245 0.00228 7 1PY -0.14780 0.06987 0.05111 0.16635 -0.22804 8 1PZ -0.03054 0.00198 0.03046 0.08160 0.01672 9 3 C 1S -0.02395 0.07920 0.05804 0.34801 -0.07223 10 1PX -0.14704 0.08028 -0.13236 -0.00756 0.18171 11 1PY -0.02460 -0.01647 0.00837 0.12769 -0.00443 12 1PZ -0.09249 -0.06791 0.16761 -0.00995 0.19180 13 4 C 1S -0.02395 0.07920 -0.05804 0.34801 0.07222 14 1PX -0.14704 0.08028 0.13236 -0.00756 -0.18171 15 1PY 0.02460 0.01647 0.00837 -0.12769 -0.00442 16 1PZ -0.09249 -0.06791 -0.16761 -0.00995 -0.19180 17 5 H 1S 0.18199 -0.09069 -0.04605 -0.07543 0.23264 18 6 H 1S 0.18199 -0.09069 0.04605 -0.07543 -0.23264 19 7 H 1S -0.02109 0.02358 0.03258 0.23070 -0.03819 20 8 H 1S -0.02109 0.02358 -0.03258 0.23070 0.03819 21 9 C 1S -0.25346 -0.09777 -0.24764 -0.15300 -0.28990 22 1PX -0.03822 0.03840 0.02398 -0.01033 -0.03725 23 1PY -0.04241 -0.02414 0.13481 -0.13142 0.15414 24 1PZ -0.02664 -0.04439 -0.00702 -0.17881 -0.04865 25 10 H 1S -0.09967 -0.07015 -0.15121 -0.09542 -0.16071 26 11 H 1S -0.12609 -0.02610 -0.12992 -0.09072 -0.19232 27 12 C 1S -0.25346 -0.09777 0.24764 -0.15300 0.28990 28 1PX -0.03822 0.03840 -0.02398 -0.01033 0.03725 29 1PY 0.04241 0.02415 0.13481 0.13142 0.15414 30 1PZ -0.02664 -0.04439 0.00702 -0.17881 0.04865 31 13 H 1S -0.12609 -0.02610 0.12992 -0.09072 0.19232 32 14 H 1S -0.09967 -0.07015 0.15121 -0.09541 0.16071 33 15 C 1S 0.27572 0.44111 0.00000 -0.02438 0.00000 34 1PX 0.03406 0.10668 0.00000 0.00046 0.00000 35 1PY 0.00000 0.00000 0.23129 0.00000 -0.10932 36 1PZ -0.01582 0.10134 0.00000 0.01021 0.00000 37 16 H 1S 0.13859 0.23828 0.00000 -0.01204 0.00000 38 17 H 1S 0.10070 0.24139 0.00000 -0.01307 0.00000 39 18 O 1S 0.04568 -0.34415 -0.09117 0.15494 0.04715 40 1PX 0.14882 0.10618 -0.25728 0.03421 0.13221 41 1PY 0.06840 0.14239 -0.05827 -0.09969 0.02594 42 1PZ 0.07937 0.09833 -0.18224 0.07692 0.06173 43 19 O 1S 0.04568 -0.34415 0.09117 0.15494 -0.04715 44 1PX 0.14882 0.10618 0.25728 0.03421 -0.13221 45 1PY -0.06840 -0.14239 -0.05827 0.09969 0.02594 46 1PZ 0.07937 0.09833 0.18224 0.07692 -0.06173 47 20 C 1S -0.17381 0.18959 0.32454 -0.15591 -0.07219 48 1PX -0.02790 -0.16210 0.03764 -0.10698 -0.06243 49 1PY -0.00618 0.13140 -0.16950 -0.18623 0.03759 50 1PZ -0.01791 -0.05459 -0.05091 0.14191 -0.02810 51 21 H 1S -0.06679 0.08236 0.20867 -0.10223 -0.02648 52 22 C 1S -0.17381 0.18959 -0.32454 -0.15591 0.07219 53 1PX -0.02790 -0.16210 -0.03764 -0.10698 0.06243 54 1PY 0.00618 -0.13140 -0.16950 0.18623 0.03759 55 1PZ -0.01791 -0.05459 0.05091 0.14191 0.02810 56 23 H 1S -0.06680 0.08236 -0.20867 -0.10223 0.02648 11 12 13 14 15 O O O O O Eigenvalues -- -0.66505 -0.64970 -0.63611 -0.61521 -0.56583 1 1 C 1S -0.00654 0.06068 0.21984 0.00945 0.00155 2 1PX 0.06189 -0.23674 -0.14303 -0.13370 0.07841 3 1PY 0.15193 -0.06141 -0.15230 -0.17713 0.03431 4 1PZ 0.03492 -0.16133 -0.04776 0.02313 0.17265 5 2 C 1S -0.00654 0.06068 -0.21983 0.00945 0.00155 6 1PX 0.06189 -0.23674 0.14303 -0.13370 0.07841 7 1PY -0.15193 0.06141 -0.15229 0.17713 -0.03431 8 1PZ 0.03492 -0.16134 0.04776 0.02313 0.17265 9 3 C 1S -0.03269 -0.01014 0.21940 0.06411 -0.02082 10 1PX 0.08975 0.14004 0.15404 -0.10000 -0.16776 11 1PY -0.21628 0.19516 0.07058 0.16505 -0.01599 12 1PZ 0.03843 -0.02351 -0.05839 0.11604 0.06708 13 4 C 1S -0.03269 -0.01014 -0.21940 0.06411 -0.02083 14 1PX 0.08975 0.14004 -0.15404 -0.10000 -0.16776 15 1PY 0.21628 -0.19516 0.07057 -0.16506 0.01599 16 1PZ 0.03843 -0.02351 0.05839 0.11604 0.06707 17 5 H 1S -0.09758 0.19921 0.24815 0.13384 -0.09446 18 6 H 1S -0.09758 0.19921 -0.24814 0.13384 -0.09446 19 7 H 1S -0.15752 0.12101 0.14626 0.14053 -0.01962 20 8 H 1S -0.15753 0.12101 -0.14626 0.14053 -0.01962 21 9 C 1S -0.04844 -0.01109 0.13901 -0.01439 -0.02904 22 1PX 0.10783 0.19302 -0.04056 -0.10510 -0.32628 23 1PY 0.07301 -0.09571 -0.06368 -0.12433 -0.01889 24 1PZ -0.14263 0.09914 0.12583 -0.03419 -0.02766 25 10 H 1S -0.14253 -0.04109 0.14484 0.06626 0.15432 26 11 H 1S -0.01552 0.16398 0.09025 -0.05058 -0.18700 27 12 C 1S -0.04844 -0.01109 -0.13901 -0.01439 -0.02904 28 1PX 0.10783 0.19302 0.04056 -0.10510 -0.32628 29 1PY -0.07301 0.09571 -0.06368 0.12433 0.01888 30 1PZ -0.14263 0.09914 -0.12583 -0.03419 -0.02767 31 13 H 1S -0.01552 0.16398 -0.09025 -0.05058 -0.18700 32 14 H 1S -0.14254 -0.04109 -0.14484 0.06626 0.15431 33 15 C 1S -0.07734 0.07950 0.00000 -0.02804 0.10527 34 1PX -0.27677 -0.07865 0.00000 -0.21660 -0.03349 35 1PY 0.00000 0.00000 0.23862 0.00000 0.00000 36 1PZ 0.11548 0.34926 0.00000 -0.23830 0.40047 37 16 H 1S -0.22773 -0.06633 0.00000 -0.11553 -0.04390 38 17 H 1S 0.05602 0.28488 0.00000 -0.16200 0.31869 39 18 O 1S -0.05762 -0.05700 0.03778 -0.20485 -0.04462 40 1PX -0.15486 -0.22503 -0.19366 -0.06696 -0.25178 41 1PY 0.10003 -0.07880 -0.06840 0.36409 -0.06044 42 1PZ 0.17904 0.10556 -0.22004 -0.06032 -0.01391 43 19 O 1S -0.05762 -0.05700 -0.03778 -0.20485 -0.04462 44 1PX -0.15486 -0.22503 0.19366 -0.06696 -0.25179 45 1PY -0.10003 0.07880 -0.06840 -0.36409 0.06044 46 1PZ 0.17904 0.10556 0.22004 -0.06032 -0.01391 47 20 C 1S -0.04274 0.03134 -0.02120 -0.02623 0.00294 48 1PX -0.03813 0.03765 0.21932 0.16261 0.19429 49 1PY 0.14334 -0.14471 0.01243 0.16556 -0.06379 50 1PZ 0.30541 0.09053 -0.05359 0.06450 -0.03916 51 21 H 1S -0.24080 0.00666 0.02146 -0.09709 0.04882 52 22 C 1S -0.04274 0.03134 0.02120 -0.02623 0.00294 53 1PX -0.03813 0.03765 -0.21932 0.16260 0.19430 54 1PY -0.14334 0.14471 0.01243 -0.16556 0.06379 55 1PZ 0.30541 0.09053 0.05359 0.06450 -0.03915 56 23 H 1S -0.24080 0.00666 -0.02145 -0.09709 0.04881 16 17 18 19 20 O O O O O Eigenvalues -- -0.56243 -0.55613 -0.51826 -0.51799 -0.50281 1 1 C 1S -0.04324 0.00281 -0.08485 0.03831 -0.00970 2 1PX 0.02598 -0.13187 0.06867 0.18531 0.01422 3 1PY 0.02028 0.13609 0.04112 0.38413 0.11904 4 1PZ 0.04610 0.04853 0.05843 0.06134 -0.13033 5 2 C 1S 0.04324 0.00281 0.08484 0.03833 -0.00970 6 1PX -0.02598 -0.13187 -0.06871 0.18529 0.01422 7 1PY 0.02028 -0.13609 0.04122 -0.38412 -0.11904 8 1PZ -0.04609 0.04853 -0.05845 0.06133 -0.13033 9 3 C 1S -0.12251 0.02472 -0.02460 0.00925 -0.00888 10 1PX 0.04568 0.09787 0.18747 -0.02328 0.17928 11 1PY -0.12018 -0.03198 -0.25130 0.13855 0.03591 12 1PZ -0.12067 0.22002 -0.04041 0.00622 -0.18209 13 4 C 1S 0.12251 0.02472 0.02459 0.00926 -0.00888 14 1PX -0.04568 0.09787 -0.18746 -0.02332 0.17928 15 1PY -0.12018 0.03198 -0.25126 -0.13861 -0.03591 16 1PZ 0.12067 0.22002 0.04040 0.00623 -0.18209 17 5 H 1S -0.05631 -0.00141 -0.11838 -0.26317 -0.03314 18 6 H 1S 0.05631 -0.00141 0.11844 -0.26314 -0.03314 19 7 H 1S -0.14426 -0.01239 -0.20401 0.10562 0.01922 20 8 H 1S 0.14426 -0.01239 0.20399 0.10567 0.01922 21 9 C 1S -0.09745 0.01259 -0.02564 -0.03830 -0.03528 22 1PX -0.01836 0.08781 -0.16050 0.15606 -0.24470 23 1PY 0.03632 -0.01491 -0.00991 -0.25952 -0.09183 24 1PZ -0.15279 -0.24561 0.03714 0.12835 0.25107 25 10 H 1S -0.10441 -0.13056 0.09249 0.00740 0.24809 26 11 H 1S -0.11198 -0.02068 -0.10237 0.18245 -0.07270 27 12 C 1S 0.09745 0.01259 0.02564 -0.03830 -0.03528 28 1PX 0.01835 0.08781 0.16046 0.15610 -0.24470 29 1PY 0.03632 0.01491 -0.00998 0.25952 0.09183 30 1PZ 0.15279 -0.24560 -0.03717 0.12834 0.25107 31 13 H 1S 0.11197 -0.02068 0.10233 0.18248 -0.07270 32 14 H 1S 0.10442 -0.13056 -0.09249 0.00737 0.24809 33 15 C 1S 0.00000 0.08509 0.00000 0.01080 0.02041 34 1PX 0.00000 0.42883 0.00002 -0.11332 0.20882 35 1PY 0.28713 0.00000 0.09047 0.00001 0.00000 36 1PZ 0.00001 -0.08780 0.00001 -0.06682 -0.13805 37 16 H 1S 0.00000 0.36308 0.00001 -0.06483 0.20020 38 17 H 1S 0.00000 -0.05776 0.00000 -0.01270 -0.13758 39 18 O 1S 0.07873 -0.07518 0.08646 -0.06784 -0.01417 40 1PX -0.26310 -0.13364 0.22991 -0.01825 -0.09764 41 1PY -0.13847 -0.04262 -0.15446 0.13553 -0.00916 42 1PZ -0.09406 -0.26199 -0.26642 -0.05948 0.02305 43 19 O 1S -0.07873 -0.07519 -0.08644 -0.06787 -0.01417 44 1PX 0.26309 -0.13364 -0.22990 -0.01830 -0.09764 45 1PY -0.13847 0.04262 -0.15443 -0.13557 0.00917 46 1PZ 0.09406 -0.26199 0.26643 -0.05941 0.02305 47 20 C 1S -0.19912 -0.00198 -0.07468 -0.06023 0.05654 48 1PX 0.14432 0.17645 0.07817 0.08955 -0.10591 49 1PY 0.06743 -0.07033 -0.00855 -0.10042 -0.01455 50 1PZ 0.26802 0.12506 -0.28788 -0.08373 0.29141 51 21 H 1S -0.29220 -0.05804 0.16121 0.05597 -0.17338 52 22 C 1S 0.19912 -0.00197 0.07469 -0.06021 0.05654 53 1PX -0.14432 0.17645 -0.07819 0.08953 -0.10591 54 1PY 0.06743 0.07033 -0.00857 0.10041 0.01455 55 1PZ -0.26803 0.12506 0.28790 -0.08365 0.29140 56 23 H 1S 0.29220 -0.05804 -0.16123 0.05593 -0.17338 21 22 23 24 25 O O O O O Eigenvalues -- -0.49214 -0.48782 -0.47043 -0.46948 -0.43644 1 1 C 1S -0.05291 0.03235 -0.02062 0.02971 -0.01478 2 1PX -0.24985 0.25146 -0.01789 0.08384 0.09608 3 1PY 0.21720 0.01530 0.00469 -0.15735 0.00609 4 1PZ -0.01633 0.15372 0.02714 0.08317 0.00973 5 2 C 1S -0.05291 -0.03235 0.02062 0.02972 0.01478 6 1PX -0.24985 -0.25146 0.01788 0.08384 -0.09608 7 1PY -0.21720 0.01529 0.00468 0.15735 0.00609 8 1PZ -0.01633 -0.15371 -0.02715 0.08316 -0.00973 9 3 C 1S -0.00513 -0.08884 -0.00093 -0.01414 0.04465 10 1PX 0.18719 0.16423 0.09156 -0.17496 0.04687 11 1PY 0.02903 0.40738 -0.10856 -0.07121 -0.07983 12 1PZ 0.26804 -0.04246 -0.10597 0.02751 0.26566 13 4 C 1S -0.00513 0.08884 0.00093 -0.01414 -0.04465 14 1PX 0.18720 -0.16423 -0.09154 -0.17497 -0.04686 15 1PY -0.02903 0.40738 -0.10857 0.07120 -0.07983 16 1PZ 0.26804 0.04246 0.10596 0.02753 -0.26566 17 5 H 1S 0.00984 -0.17607 -0.01130 0.02258 -0.07512 18 6 H 1S 0.00984 0.17607 0.01129 0.02258 0.07512 19 7 H 1S 0.01579 0.26656 -0.08497 -0.06023 -0.04416 20 8 H 1S 0.01579 -0.26656 0.08498 -0.06022 0.04416 21 9 C 1S 0.00135 0.04118 -0.02283 -0.05078 -0.01985 22 1PX -0.15927 -0.18911 -0.13058 0.10978 -0.30187 23 1PY -0.26376 0.01243 0.00037 -0.34801 0.01175 24 1PZ -0.17378 -0.16574 -0.04835 0.08955 0.30081 25 10 H 1S 0.09462 0.05959 0.04563 0.03934 0.30661 26 11 H 1S -0.08230 -0.15554 -0.11211 0.17048 -0.10643 27 12 C 1S 0.00135 -0.04118 0.02284 -0.05078 0.01985 28 1PX -0.15927 0.18912 0.13057 0.10980 0.30187 29 1PY 0.26376 0.01243 0.00034 0.34801 0.01175 30 1PZ -0.17379 0.16574 0.04834 0.08955 -0.30081 31 13 H 1S -0.08230 0.15554 0.11209 0.17049 0.10643 32 14 H 1S 0.09462 -0.05959 -0.04563 0.03933 -0.30661 33 15 C 1S -0.04527 0.00000 0.00000 -0.06670 0.00000 34 1PX -0.09147 0.00000 -0.00001 0.19807 0.00000 35 1PY 0.00000 0.04297 -0.21380 -0.00001 0.00918 36 1PZ 0.03496 0.00000 -0.00001 0.13650 0.00000 37 16 H 1S -0.10280 0.00000 0.00000 0.08630 0.00000 38 17 H 1S -0.00340 0.00000 0.00000 0.06339 0.00000 39 18 O 1S 0.07609 0.02779 -0.17410 0.08430 0.00397 40 1PX 0.17188 0.02269 -0.12590 0.01747 -0.17878 41 1PY -0.10332 0.00155 0.55151 -0.18369 -0.05575 42 1PZ 0.16990 -0.10112 -0.06400 -0.04154 0.24431 43 19 O 1S 0.07609 -0.02779 0.17409 0.08432 -0.00397 44 1PX 0.17188 -0.02269 0.12589 0.01748 0.17878 45 1PY 0.10332 0.00155 0.55149 0.18375 -0.05575 46 1PZ 0.16990 0.10112 0.06401 -0.04154 -0.24431 47 20 C 1S 0.06955 0.02851 0.04801 0.04205 0.01043 48 1PX -0.13760 -0.01745 0.20667 0.04609 -0.05511 49 1PY 0.11769 0.02828 0.05064 0.37448 -0.02496 50 1PZ -0.09877 0.00077 -0.00587 0.04802 0.10502 51 21 H 1S 0.07073 0.00196 0.01744 -0.13801 -0.06776 52 22 C 1S 0.06955 -0.02851 -0.04801 0.04204 -0.01043 53 1PX -0.13760 0.01745 -0.20667 0.04607 0.05511 54 1PY -0.11769 0.02828 0.05068 -0.37447 -0.02496 55 1PZ -0.09877 -0.00077 0.00586 0.04802 -0.10502 56 23 H 1S 0.07073 -0.00196 -0.01743 -0.13801 0.06776 26 27 28 29 30 O O O O O Eigenvalues -- -0.41417 -0.41379 -0.38132 -0.38061 -0.35622 1 1 C 1S 0.00904 0.03148 0.01209 -0.01692 0.01350 2 1PX 0.02433 0.26514 -0.22594 -0.09099 0.17396 3 1PY -0.18159 -0.02039 0.00253 0.01402 -0.00733 4 1PZ 0.00608 0.08469 0.53061 -0.09745 -0.26778 5 2 C 1S 0.00903 -0.03148 0.01209 0.01692 0.01350 6 1PX 0.02428 -0.26515 -0.22594 0.09098 0.17396 7 1PY 0.18158 -0.02043 -0.00253 0.01402 0.00733 8 1PZ 0.00607 -0.08469 0.53061 0.09746 -0.26778 9 3 C 1S -0.00590 -0.01910 -0.02798 -0.04313 -0.04166 10 1PX 0.03639 0.18361 -0.03593 -0.26209 -0.13013 11 1PY -0.30912 -0.00396 0.03297 0.03773 0.04744 12 1PZ 0.01631 0.27282 -0.06812 0.13560 0.11130 13 4 C 1S -0.00589 0.01910 -0.02798 0.04313 -0.04165 14 1PX 0.03635 -0.18361 -0.03594 0.26209 -0.13013 15 1PY 0.30912 -0.00403 -0.03297 0.03773 -0.04744 16 1PZ 0.01625 -0.27282 -0.06811 -0.13560 0.11130 17 5 H 1S 0.08459 -0.16929 -0.01593 0.07736 -0.01599 18 6 H 1S 0.08463 0.16927 -0.01593 -0.07736 -0.01599 19 7 H 1S -0.27156 -0.01854 0.01452 0.01502 0.02181 20 8 H 1S -0.27156 0.01860 0.01452 -0.01501 0.02181 21 9 C 1S -0.00908 -0.00893 -0.04195 0.00462 0.03835 22 1PX -0.00637 0.29036 0.06032 -0.11549 0.00840 23 1PY -0.33109 0.01317 0.05786 0.00487 0.00394 24 1PZ -0.03974 0.22734 0.11650 0.08394 -0.08843 25 10 H 1S 0.07891 -0.09571 -0.02348 0.12112 -0.03080 26 11 H 1S 0.07228 0.27080 0.04458 -0.06648 -0.00799 27 12 C 1S -0.00908 0.00893 -0.04195 -0.00462 0.03835 28 1PX -0.00643 -0.29036 0.06032 0.11549 0.00840 29 1PY 0.33109 0.01310 -0.05786 0.00487 -0.00394 30 1PZ -0.03979 -0.22733 0.11650 -0.08394 -0.08843 31 13 H 1S 0.07222 -0.27081 0.04458 0.06648 -0.00799 32 14 H 1S 0.07893 0.09569 -0.02347 -0.12112 -0.03080 33 15 C 1S 0.05203 -0.00001 -0.00671 0.00000 -0.01459 34 1PX -0.07117 0.00001 0.07834 0.00000 0.14701 35 1PY 0.00000 0.02784 0.00000 0.02994 0.00000 36 1PZ -0.12549 0.00001 -0.15068 0.00000 -0.15875 37 16 H 1S 0.00503 0.00000 0.12187 0.00000 0.20131 38 17 H 1S -0.06748 0.00001 -0.17653 0.00000 -0.24080 39 18 O 1S -0.05296 -0.00368 -0.00883 0.01776 -0.01076 40 1PX -0.06634 -0.00978 -0.10639 0.24185 -0.24386 41 1PY 0.11029 0.13610 -0.02747 0.11376 -0.04957 42 1PZ 0.02215 -0.17194 0.27358 -0.41347 0.42979 43 19 O 1S -0.05296 0.00369 -0.00883 -0.01776 -0.01076 44 1PX -0.06634 0.00979 -0.10639 -0.24185 -0.24386 45 1PY -0.11026 0.13612 0.02746 0.11376 0.04957 46 1PZ 0.02218 0.17194 0.27357 0.41348 0.42979 47 20 C 1S -0.02581 -0.04924 0.05999 0.02057 -0.01680 48 1PX -0.05098 0.05526 -0.04707 -0.13607 0.10710 49 1PY -0.33977 0.04796 -0.03887 0.01093 0.05127 50 1PZ -0.00643 0.03953 0.00641 0.21618 -0.10996 51 21 H 1S 0.11312 -0.08325 0.04813 -0.19156 0.08583 52 22 C 1S -0.02580 0.04924 0.05999 -0.02056 -0.01680 53 1PX -0.05099 -0.05525 -0.04707 0.13607 0.10710 54 1PY 0.33978 0.04788 0.03887 0.01093 -0.05127 55 1PZ -0.00644 -0.03953 0.00642 -0.21618 -0.10996 56 23 H 1S 0.11314 0.08323 0.04813 0.19156 0.08583 31 32 33 34 35 V V V V V Eigenvalues -- 0.02852 0.05999 0.08034 0.11105 0.12194 1 1 C 1S -0.00282 -0.04001 0.06411 0.04737 0.00576 2 1PX -0.28715 -0.13206 0.10018 0.08254 0.01294 3 1PY -0.00980 0.04032 -0.04488 -0.03773 0.00857 4 1PZ 0.59404 0.12743 0.02555 0.06705 -0.00267 5 2 C 1S 0.00282 0.04001 0.06411 0.04737 -0.00575 6 1PX 0.28715 0.13206 0.10018 0.08254 -0.01294 7 1PY -0.00980 0.04032 0.04488 0.03773 0.00857 8 1PZ -0.59404 -0.12743 0.02555 0.06705 0.00267 9 3 C 1S 0.00801 -0.03432 -0.02140 0.07679 -0.02710 10 1PX 0.03961 -0.01221 0.06237 0.29847 -0.04389 11 1PY -0.00378 0.02334 0.01395 -0.05300 0.06675 12 1PZ -0.03404 0.03617 0.06644 -0.09570 -0.04127 13 4 C 1S -0.00801 0.03432 -0.02140 0.07679 0.02710 14 1PX -0.03961 0.01221 0.06237 0.29847 0.04389 15 1PY -0.00378 0.02334 -0.01395 0.05300 0.06675 16 1PZ 0.03404 -0.03617 0.06644 -0.09570 0.04127 17 5 H 1S -0.00170 0.02463 0.01300 0.04877 0.01392 18 6 H 1S 0.00170 -0.02463 0.01300 0.04877 -0.01392 19 7 H 1S 0.00461 -0.02566 -0.00939 0.00040 -0.11356 20 8 H 1S -0.00461 0.02566 -0.00939 0.00040 0.11356 21 9 C 1S -0.04841 0.00463 -0.02702 -0.00723 -0.01362 22 1PX 0.01341 0.00778 0.00274 0.01558 0.00907 23 1PY 0.05093 0.00508 0.01920 -0.00098 0.09720 24 1PZ 0.10233 0.00494 0.05003 0.00647 0.07461 25 10 H 1S -0.00216 -0.00183 0.00676 0.04707 0.02178 26 11 H 1S 0.02888 0.00563 -0.01781 -0.03030 0.00356 27 12 C 1S 0.04841 -0.00463 -0.02702 -0.00723 0.01362 28 1PX -0.01341 -0.00778 0.00274 0.01558 -0.00907 29 1PY 0.05093 0.00508 -0.01920 0.00098 0.09720 30 1PZ -0.10233 -0.00494 0.05003 0.00647 -0.07460 31 13 H 1S -0.02888 -0.00562 -0.01781 -0.03030 -0.00356 32 14 H 1S 0.00216 0.00183 0.00676 0.04707 -0.02178 33 15 C 1S 0.00000 0.00000 0.22545 -0.28918 0.00000 34 1PX 0.00000 0.00000 -0.22620 0.34832 0.00000 35 1PY -0.13173 0.59249 0.00000 0.00000 -0.04681 36 1PZ 0.00000 0.00000 -0.20891 0.30265 0.00000 37 16 H 1S 0.00000 0.00000 -0.12643 -0.04778 0.00000 38 17 H 1S 0.00000 0.00000 -0.06944 -0.01864 0.00000 39 18 O 1S -0.04732 0.19532 -0.15994 0.02960 -0.02821 40 1PX 0.05092 -0.07183 0.25239 0.18607 0.06833 41 1PY -0.06199 0.25952 -0.31812 0.22518 -0.13458 42 1PZ -0.02516 0.07150 0.07618 0.16563 0.03344 43 19 O 1S 0.04732 -0.19532 -0.15994 0.02960 0.02821 44 1PX -0.05092 0.07183 0.25239 0.18607 -0.06833 45 1PY -0.06199 0.25952 0.31812 -0.22517 -0.13458 46 1PZ 0.02516 -0.07150 0.07618 0.16563 -0.03344 47 20 C 1S 0.08348 -0.05346 0.15089 -0.06786 0.31786 48 1PX -0.00595 -0.29082 0.34603 0.31527 0.16231 49 1PY -0.09148 0.22038 -0.07961 0.02510 0.55502 50 1PZ 0.10580 -0.16545 0.20219 -0.04055 0.02804 51 21 H 1S -0.02749 0.06176 0.02782 0.05219 -0.00592 52 22 C 1S -0.08348 0.05346 0.15089 -0.06785 -0.31786 53 1PX 0.00595 0.29082 0.34603 0.31527 -0.16231 54 1PY -0.09147 0.22038 0.07961 -0.02510 0.55502 55 1PZ -0.10580 0.16545 0.20219 -0.04055 -0.02804 56 23 H 1S 0.02749 -0.06176 0.02782 0.05219 0.00592 36 37 38 39 40 V V V V V Eigenvalues -- 0.12542 0.13408 0.13939 0.14476 0.14675 1 1 C 1S 0.03622 0.08845 -0.07736 -0.01445 -0.12984 2 1PX 0.08294 0.20890 -0.08404 0.01980 -0.23033 3 1PY -0.02627 -0.07502 0.08407 0.06491 0.24428 4 1PZ -0.01701 0.11206 -0.13842 -0.11645 -0.05108 5 2 C 1S 0.03622 0.08845 0.07736 0.01445 0.12984 6 1PX 0.08294 0.20890 0.08404 -0.01980 0.23033 7 1PY 0.02627 0.07502 0.08407 0.06491 0.24428 8 1PZ -0.01700 0.11206 0.13842 0.11645 0.05108 9 3 C 1S -0.02734 0.04018 0.11312 -0.05388 -0.11034 10 1PX -0.13738 0.35783 0.41172 0.12708 0.13544 11 1PY 0.02608 -0.03891 -0.09710 0.09701 0.14610 12 1PZ 0.42450 0.23574 -0.08280 -0.28255 0.30812 13 4 C 1S -0.02734 0.04018 -0.11312 0.05388 0.11033 14 1PX -0.13739 0.35783 -0.41172 -0.12708 -0.13544 15 1PY -0.02608 0.03891 -0.09710 0.09701 0.14609 16 1PZ 0.42450 0.23574 0.08280 0.28255 -0.30812 17 5 H 1S 0.01562 0.12114 0.00280 0.03343 0.09966 18 6 H 1S 0.01562 0.12114 -0.00280 -0.03343 -0.09966 19 7 H 1S -0.00674 0.03277 0.02849 -0.09301 -0.08627 20 8 H 1S -0.00674 0.03277 -0.02849 0.09301 0.08627 21 9 C 1S -0.09278 -0.07552 -0.04923 0.07596 0.14147 22 1PX 0.01103 0.03570 -0.02853 0.01030 -0.02269 23 1PY 0.07315 0.05312 -0.20067 0.51588 0.15347 24 1PZ 0.27393 0.20866 -0.03234 0.21865 -0.16920 25 10 H 1S -0.08785 -0.00083 -0.08329 0.01622 0.02341 26 11 H 1S -0.04922 -0.09159 0.02766 0.04566 0.06063 27 12 C 1S -0.09278 -0.07552 0.04923 -0.07596 -0.14147 28 1PX 0.01103 0.03570 0.02853 -0.01030 0.02269 29 1PY -0.07315 -0.05312 -0.20067 0.51588 0.15347 30 1PZ 0.27393 0.20866 0.03234 -0.21865 0.16920 31 13 H 1S -0.04922 -0.09159 -0.02766 -0.04566 -0.06063 32 14 H 1S -0.08785 -0.00083 0.08329 -0.01622 -0.02341 33 15 C 1S -0.15237 0.12465 0.00000 0.00000 0.00000 34 1PX 0.19265 -0.17931 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 -0.07940 0.05047 -0.29326 36 1PZ 0.13611 -0.10420 0.00000 0.00000 0.00000 37 16 H 1S -0.04242 0.08169 0.00000 0.00000 0.00000 38 17 H 1S 0.03110 -0.00716 0.00000 0.00000 0.00000 39 18 O 1S 0.03192 0.01171 0.00993 0.01057 -0.02104 40 1PX 0.10498 -0.17938 -0.01681 0.01848 -0.16823 41 1PY 0.14782 -0.08018 -0.02566 0.03500 -0.06931 42 1PZ 0.02395 -0.08019 -0.06318 -0.00540 -0.08708 43 19 O 1S 0.03192 0.01171 -0.00993 -0.01057 0.02104 44 1PX 0.10498 -0.17938 0.01681 -0.01848 0.16823 45 1PY -0.14782 0.08018 -0.02566 0.03500 -0.06931 46 1PZ 0.02395 -0.08019 0.06318 0.00540 0.08708 47 20 C 1S 0.11951 -0.14947 0.27361 -0.00183 -0.11281 48 1PX -0.14558 -0.06305 -0.30823 -0.10466 -0.00097 49 1PY -0.10202 0.11116 0.01378 -0.12921 0.05952 50 1PZ 0.22580 -0.21636 0.14758 0.09141 -0.15490 51 21 H 1S 0.13653 -0.05327 -0.09507 0.04903 -0.04804 52 22 C 1S 0.11952 -0.14947 -0.27361 0.00183 0.11281 53 1PX -0.14558 -0.06305 0.30823 0.10466 0.00097 54 1PY 0.10201 -0.11116 0.01378 -0.12921 0.05952 55 1PZ 0.22580 -0.21636 -0.14758 -0.09141 0.15490 56 23 H 1S 0.13653 -0.05327 0.09507 -0.04903 0.04804 41 42 43 44 45 V V V V V Eigenvalues -- 0.15436 0.16559 0.17454 0.18612 0.19247 1 1 C 1S -0.16717 -0.06164 -0.03092 -0.00768 0.00939 2 1PX -0.24394 -0.10195 -0.06782 0.01335 -0.00537 3 1PY 0.11409 0.10918 0.25249 0.00299 -0.01135 4 1PZ -0.13612 -0.05267 -0.06508 0.00481 0.00854 5 2 C 1S -0.16717 0.06164 0.03092 -0.00768 0.00939 6 1PX -0.24394 0.10195 0.06782 0.01335 -0.00537 7 1PY -0.11408 0.10918 0.25249 -0.00299 0.01135 8 1PZ -0.13612 0.05267 0.06508 0.00481 0.00854 9 3 C 1S 0.35975 -0.00420 -0.25051 -0.00815 -0.06483 10 1PX -0.11369 0.15627 0.04112 0.02971 -0.00157 11 1PY -0.32642 0.01390 0.22903 -0.02458 -0.01860 12 1PZ 0.01674 0.18600 -0.10298 -0.00893 -0.05563 13 4 C 1S 0.35975 0.00421 0.25051 -0.00815 -0.06483 14 1PX -0.11369 -0.15627 -0.04112 0.02971 -0.00157 15 1PY 0.32643 0.01390 0.22903 0.02458 0.01860 16 1PZ 0.01674 -0.18600 0.10298 -0.00893 -0.05563 17 5 H 1S -0.02743 0.02941 0.12798 0.02024 -0.01855 18 6 H 1S -0.02743 -0.02941 -0.12798 0.02024 -0.01855 19 7 H 1S 0.06398 -0.00372 -0.02958 0.03041 0.06547 20 8 H 1S 0.06398 0.00372 0.02958 0.03041 0.06547 21 9 C 1S -0.11206 0.08234 -0.27049 -0.06082 -0.00275 22 1PX 0.00888 -0.02057 0.00912 -0.11076 0.19071 23 1PY 0.05445 0.03089 -0.27683 0.03002 -0.00838 24 1PZ 0.25329 -0.14053 0.29882 -0.02544 -0.06514 25 10 H 1S -0.03349 0.00287 -0.04280 -0.02698 0.20060 26 11 H 1S -0.00510 0.03929 -0.02109 0.12857 -0.14876 27 12 C 1S -0.11206 -0.08234 0.27049 -0.06082 -0.00275 28 1PX 0.00888 0.02057 -0.00912 -0.11076 0.19071 29 1PY -0.05445 0.03089 -0.27683 -0.03002 0.00838 30 1PZ 0.25329 0.14053 -0.29882 -0.02545 -0.06514 31 13 H 1S -0.00510 -0.03929 0.02109 0.12857 -0.14876 32 14 H 1S -0.03349 -0.00287 0.04280 -0.02698 0.20060 33 15 C 1S 0.04707 0.00000 0.00000 -0.45656 0.00318 34 1PX -0.04370 0.00000 0.00000 -0.17210 -0.24334 35 1PY 0.00000 0.42568 0.00835 0.00000 0.00000 36 1PZ -0.00647 0.00000 0.00000 -0.36763 0.20552 37 16 H 1S 0.00381 0.00000 0.00000 0.36665 0.26725 38 17 H 1S -0.04130 0.00000 0.00000 0.60140 -0.21129 39 18 O 1S -0.01677 -0.01288 -0.01096 -0.02861 -0.00185 40 1PX -0.01600 0.30443 0.00926 0.02672 -0.00326 41 1PY -0.04682 0.06566 0.00089 -0.01175 -0.02265 42 1PZ 0.01590 0.18585 0.01537 0.04205 -0.07123 43 19 O 1S -0.01677 0.01288 0.01096 -0.02861 -0.00185 44 1PX -0.01600 -0.30443 -0.00926 0.02672 -0.00326 45 1PY 0.04682 0.06566 0.00089 0.01175 0.02265 46 1PZ 0.01590 -0.18585 -0.01537 0.04205 -0.07123 47 20 C 1S -0.10071 0.10725 -0.11802 -0.05802 -0.20655 48 1PX 0.14453 0.29385 0.10698 0.03795 -0.03789 49 1PY 0.05561 -0.13331 -0.01812 0.03137 0.13749 50 1PZ -0.06078 0.20429 0.02376 0.07051 0.23668 51 21 H 1S 0.04822 0.04353 0.11620 0.11453 0.38853 52 22 C 1S -0.10071 -0.10726 0.11802 -0.05802 -0.20655 53 1PX 0.14453 -0.29385 -0.10698 0.03795 -0.03789 54 1PY -0.05561 -0.13331 -0.01812 -0.03137 -0.13749 55 1PZ -0.06077 -0.20429 -0.02376 0.07051 0.23668 56 23 H 1S 0.04822 -0.04353 -0.11620 0.11453 0.38854 46 47 48 49 50 V V V V V Eigenvalues -- 0.19604 0.20205 0.20288 0.20507 0.20908 1 1 C 1S 0.01786 0.04893 -0.20113 0.37765 -0.13165 2 1PX -0.01809 -0.06880 -0.05206 0.02019 0.09922 3 1PY -0.00751 -0.03354 -0.20938 0.27629 0.08751 4 1PZ -0.01689 -0.03732 -0.02292 0.03274 0.04125 5 2 C 1S 0.01786 0.04893 0.20113 -0.37764 -0.13166 6 1PX -0.01809 -0.06879 0.05206 -0.02020 0.09921 7 1PY 0.00751 0.03354 -0.20938 0.27629 -0.08750 8 1PZ -0.01689 -0.03732 0.02292 -0.03274 0.04124 9 3 C 1S 0.05734 0.07863 -0.07106 0.25235 -0.24511 10 1PX -0.02770 -0.06042 0.05620 -0.04988 -0.07020 11 1PY 0.05807 0.05163 -0.08430 0.07084 -0.28630 12 1PZ 0.03444 0.04162 0.06146 0.01605 0.01216 13 4 C 1S 0.05734 0.07863 0.07106 -0.25235 -0.24511 14 1PX -0.02770 -0.06042 -0.05620 0.04988 -0.07019 15 1PY -0.05807 -0.05163 -0.08430 0.07083 0.28630 16 1PZ 0.03444 0.04162 -0.06146 -0.01605 0.01216 17 5 H 1S -0.03588 -0.11768 -0.00187 -0.12620 0.22200 18 6 H 1S -0.03588 -0.11768 0.00187 0.12619 0.22200 19 7 H 1S -0.09887 -0.10651 0.14477 -0.25903 0.43309 20 8 H 1S -0.09887 -0.10650 -0.14476 0.25902 0.43310 21 9 C 1S 0.02448 -0.02109 0.01048 0.03271 -0.04872 22 1PX -0.02397 0.36736 0.00418 0.01350 0.08480 23 1PY -0.00542 0.01994 0.02301 -0.04500 0.00156 24 1PZ 0.04282 -0.00103 -0.03211 -0.10198 -0.06206 25 10 H 1S -0.06349 0.32413 0.02057 0.02065 0.12420 26 11 H 1S -0.00515 -0.32060 0.01085 -0.01991 -0.01481 27 12 C 1S 0.02448 -0.02109 -0.01048 -0.03271 -0.04872 28 1PX -0.02397 0.36736 -0.00418 -0.01350 0.08480 29 1PY 0.00542 -0.01994 0.02301 -0.04500 -0.00156 30 1PZ 0.04283 -0.00103 0.03211 0.10198 -0.06205 31 13 H 1S -0.00515 -0.32060 -0.01084 0.01992 -0.01481 32 14 H 1S -0.06349 0.32413 -0.02057 -0.02066 0.12420 33 15 C 1S -0.19453 -0.11838 0.00000 0.00000 -0.04462 34 1PX -0.41897 0.05406 0.00000 0.00000 -0.01793 35 1PY 0.00000 0.00000 -0.09512 -0.03829 0.00000 36 1PZ 0.35548 -0.17666 0.00000 0.00000 0.03971 37 16 H 1S 0.57481 -0.01583 0.00000 0.00000 0.04853 38 17 H 1S -0.24644 0.25924 0.00000 0.00000 -0.01018 39 18 O 1S -0.00763 -0.00404 -0.01117 -0.00256 -0.00257 40 1PX 0.10403 0.00794 -0.04246 -0.01547 0.04089 41 1PY 0.02800 0.00648 -0.02776 -0.00145 0.02167 42 1PZ 0.00278 0.04263 -0.06224 -0.04012 0.01607 43 19 O 1S -0.00763 -0.00404 0.01117 0.00256 -0.00257 44 1PX 0.10403 0.00794 0.04246 0.01547 0.04089 45 1PY -0.02800 -0.00648 -0.02776 -0.00145 -0.02167 46 1PZ 0.00279 0.04263 0.06224 0.04011 0.01608 47 20 C 1S 0.15198 0.09851 -0.19457 -0.09424 0.10891 48 1PX 0.04328 0.01113 -0.05091 -0.08381 -0.00600 49 1PY -0.10552 -0.06596 0.16431 0.03745 -0.10506 50 1PZ -0.10042 -0.09155 0.31165 0.19606 -0.04294 51 21 H 1S -0.22122 -0.15809 0.44105 0.22864 -0.14164 52 22 C 1S 0.15198 0.09851 0.19457 0.09423 0.10891 53 1PX 0.04329 0.01114 0.05091 0.08381 -0.00600 54 1PY 0.10552 0.06596 0.16431 0.03745 0.10506 55 1PZ -0.10042 -0.09155 -0.31165 -0.19605 -0.04294 56 23 H 1S -0.22122 -0.15810 -0.44105 -0.22863 -0.14165 51 52 53 54 55 V V V V V Eigenvalues -- 0.22151 0.22224 0.22338 0.22459 0.23383 1 1 C 1S -0.27532 -0.02756 -0.29298 -0.02282 -0.02372 2 1PX 0.16236 -0.00335 0.22763 -0.29320 0.00426 3 1PY 0.24865 0.03514 -0.14265 -0.32917 0.02195 4 1PZ 0.07760 -0.00140 0.11268 -0.15027 0.01974 5 2 C 1S -0.27529 0.02756 0.29302 0.02282 -0.02372 6 1PX 0.16232 0.00335 -0.22765 0.29321 0.00426 7 1PY -0.24866 0.03514 -0.14262 -0.32918 -0.02195 8 1PZ 0.07758 0.00140 -0.11269 0.15027 0.01974 9 3 C 1S 0.13906 -0.01245 0.23106 0.02343 -0.05495 10 1PX -0.09393 0.07699 0.00168 0.03719 -0.01326 11 1PY 0.17036 -0.01361 0.22706 0.26011 -0.04014 12 1PZ -0.04404 -0.00640 0.01502 0.00812 -0.10470 13 4 C 1S 0.13903 0.01245 -0.23108 -0.02343 -0.05495 14 1PX -0.09393 -0.07699 -0.00167 -0.03719 -0.01326 15 1PY -0.17034 -0.01361 0.22708 0.26010 0.04014 16 1PZ -0.04404 0.00640 -0.01501 -0.00812 -0.10471 17 5 H 1S 0.45143 0.03518 0.30795 -0.37916 0.03464 18 6 H 1S 0.45138 -0.03518 -0.30801 0.37918 0.03464 19 7 H 1S -0.24417 0.02208 -0.33431 -0.23145 0.06952 20 8 H 1S -0.24413 -0.02208 0.33434 0.23145 0.06952 21 9 C 1S -0.00159 -0.01845 0.03255 -0.02496 0.37568 22 1PX 0.05274 0.47332 -0.00100 0.03239 0.02736 23 1PY 0.00942 -0.00105 -0.08141 -0.06253 -0.22356 24 1PZ -0.00930 -0.04050 -0.03053 0.04874 0.16049 25 10 H 1S 0.04574 0.37587 -0.03799 -0.00207 -0.33258 26 11 H 1S -0.03039 -0.34806 -0.03831 -0.04421 -0.36914 27 12 C 1S -0.00160 0.01844 -0.03255 0.02496 0.37564 28 1PX 0.05274 -0.47332 0.00099 -0.03239 0.02735 29 1PY -0.00942 -0.00106 -0.08141 -0.06253 0.22355 30 1PZ -0.00929 0.04050 0.03053 -0.04874 0.16047 31 13 H 1S -0.03039 0.34806 0.03831 0.04421 -0.36911 32 14 H 1S 0.04574 -0.37587 0.03798 0.00207 -0.33255 33 15 C 1S -0.00138 0.00000 0.00000 0.00000 -0.04970 34 1PX -0.00284 0.00000 0.00000 0.00000 -0.01222 35 1PY 0.00000 -0.00200 0.00698 0.01031 0.00000 36 1PZ -0.00985 0.00000 0.00000 0.00000 -0.06530 37 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.02185 38 17 H 1S 0.01011 0.00000 0.00000 0.00000 0.11552 39 18 O 1S -0.00250 0.00061 -0.00008 -0.00119 -0.00568 40 1PX 0.00142 0.00257 0.00690 0.00432 0.00037 41 1PY -0.00718 -0.00157 0.00929 0.00589 -0.00812 42 1PZ 0.00175 0.00251 -0.00393 0.00952 0.01421 43 19 O 1S -0.00250 -0.00061 0.00008 0.00119 -0.00568 44 1PX 0.00142 -0.00257 -0.00690 -0.00432 0.00037 45 1PY 0.00718 -0.00157 0.00929 0.00589 0.00812 46 1PZ 0.00175 -0.00251 0.00393 -0.00952 0.01421 47 20 C 1S -0.00346 0.02506 -0.00927 -0.01056 -0.01078 48 1PX 0.00797 -0.01570 -0.03353 0.02420 0.01583 49 1PY 0.01123 -0.01598 -0.05431 -0.04831 0.00816 50 1PZ 0.02480 0.00245 0.03873 -0.03508 0.02589 51 21 H 1S 0.02355 -0.01913 0.01109 -0.03471 0.02314 52 22 C 1S -0.00346 -0.02506 0.00927 0.01056 -0.01078 53 1PX 0.00797 0.01570 0.03352 -0.02420 0.01583 54 1PY -0.01124 -0.01598 -0.05431 -0.04831 -0.00815 55 1PZ 0.02479 -0.00245 -0.03873 0.03508 0.02589 56 23 H 1S 0.02355 0.01913 -0.01109 0.03471 0.02314 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01911 2 1PX 0.02026 3 1PY -0.03268 4 1PZ -0.00953 5 2 C 1S 0.01910 6 1PX -0.02026 7 1PY -0.03268 8 1PZ 0.00954 9 3 C 1S 0.01812 10 1PX -0.00558 11 1PY 0.03954 12 1PZ -0.06044 13 4 C 1S -0.01813 14 1PX 0.00557 15 1PY 0.03955 16 1PZ 0.06043 17 5 H 1S 0.00476 18 6 H 1S -0.00476 19 7 H 1S -0.03249 20 8 H 1S 0.03249 21 9 C 1S -0.40484 22 1PX -0.03222 23 1PY 0.06419 24 1PZ -0.22870 25 10 H 1S 0.35214 26 11 H 1S 0.38080 27 12 C 1S 0.40487 28 1PX 0.03222 29 1PY 0.06421 30 1PZ 0.22872 31 13 H 1S -0.38083 32 14 H 1S -0.35217 33 15 C 1S 0.00000 34 1PX 0.00000 35 1PY 0.01165 36 1PZ 0.00000 37 16 H 1S 0.00000 38 17 H 1S 0.00001 39 18 O 1S 0.00202 40 1PX 0.00362 41 1PY 0.00709 42 1PZ -0.00663 43 19 O 1S -0.00202 44 1PX -0.00362 45 1PY 0.00709 46 1PZ 0.00663 47 20 C 1S 0.00369 48 1PX -0.01590 49 1PY -0.01635 50 1PZ -0.01080 51 21 H 1S -0.01322 52 22 C 1S -0.00369 53 1PX 0.01590 54 1PY -0.01635 55 1PZ 0.01080 56 23 H 1S 0.01322 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12001 2 1PX -0.03871 1.02950 3 1PY -0.05291 0.02911 1.01269 4 1PZ -0.02525 0.00444 0.01919 1.01032 5 2 C 1S 0.32005 -0.00486 0.50781 -0.00484 1.12001 6 1PX -0.00486 0.29706 -0.02269 -0.33629 -0.03871 7 1PY -0.50781 0.02269 -0.61108 0.00905 0.05291 8 1PZ -0.00484 -0.33629 -0.00905 0.80405 -0.02525 9 3 C 1S -0.00242 -0.00690 -0.00586 -0.00237 0.22519 10 1PX 0.00001 0.00478 0.02145 0.00795 -0.38217 11 1PY 0.00940 -0.01075 0.01416 -0.00771 -0.19252 12 1PZ 0.00116 0.02146 0.01065 -0.02954 -0.19460 13 4 C 1S 0.22519 0.34939 -0.17964 0.17958 -0.00242 14 1PX -0.38217 -0.42385 0.28941 -0.29565 0.00001 15 1PY 0.19252 0.24899 -0.06280 0.12774 -0.00940 16 1PZ -0.19460 -0.29918 0.14749 0.01128 0.00116 17 5 H 1S 0.58456 -0.57043 -0.46553 -0.28157 -0.01639 18 6 H 1S -0.01639 -0.00234 -0.02193 -0.00021 0.58456 19 7 H 1S 0.03702 0.00111 0.04602 -0.00056 -0.01034 20 8 H 1S -0.01034 -0.01140 0.00278 -0.00547 0.03702 21 9 C 1S -0.00287 -0.00020 -0.00070 -0.00110 -0.01477 22 1PX 0.01217 0.01969 -0.01379 -0.01596 0.00046 23 1PY 0.00004 0.00412 0.00493 0.00394 -0.01005 24 1PZ 0.00257 0.02546 -0.00542 -0.02037 0.01035 25 10 H 1S -0.00607 -0.00776 0.00546 -0.00762 0.00302 26 11 H 1S 0.03716 0.04872 -0.02409 0.01374 0.00564 27 12 C 1S -0.01477 0.01107 -0.00236 -0.04904 -0.00287 28 1PX 0.00046 -0.00975 -0.00154 0.01740 0.01217 29 1PY 0.01005 0.02662 -0.00864 -0.02196 -0.00004 30 1PZ 0.01035 -0.03502 0.00656 0.08244 0.00257 31 13 H 1S 0.00564 -0.01045 0.00235 0.02655 0.03716 32 14 H 1S 0.00302 0.00371 -0.00010 -0.00020 -0.00607 33 15 C 1S -0.00019 -0.00265 0.00099 0.00174 -0.00019 34 1PX 0.00389 0.00830 -0.00290 -0.00222 0.00389 35 1PY 0.00878 0.01357 -0.00564 0.01089 -0.00878 36 1PZ 0.00154 0.00615 -0.00176 -0.00401 0.00154 37 16 H 1S 0.00607 0.00988 -0.00380 -0.00056 0.00607 38 17 H 1S 0.00088 0.00085 -0.00067 0.00103 0.00088 39 18 O 1S 0.01291 0.02087 -0.00776 0.00459 -0.00160 40 1PX -0.03844 -0.04978 0.02564 -0.02534 -0.00889 41 1PY 0.01224 0.02118 -0.00930 0.00431 0.00227 42 1PZ -0.00432 -0.00930 0.00099 0.00812 -0.00390 43 19 O 1S -0.00160 -0.00072 0.00141 -0.00725 0.01291 44 1PX -0.00889 -0.02228 0.00021 0.02907 -0.03844 45 1PY -0.00227 -0.00438 -0.00011 0.00854 -0.01224 46 1PZ -0.00390 -0.00095 0.00233 -0.01025 -0.00432 47 20 C 1S -0.01467 -0.02041 0.00844 -0.00774 -0.01459 48 1PX -0.01249 -0.03026 0.00113 0.02453 0.00849 49 1PY 0.01049 0.02337 -0.00182 0.00424 -0.00813 50 1PZ -0.01068 -0.02802 0.00628 -0.01201 -0.00477 51 21 H 1S 0.00147 -0.00248 -0.00047 0.01020 0.00202 52 22 C 1S -0.01459 -0.03471 -0.00256 0.04791 -0.01467 53 1PX 0.00849 0.02980 0.00179 -0.04498 -0.01249 54 1PY 0.00813 -0.00522 -0.00732 0.03840 -0.01049 55 1PZ -0.00477 -0.02367 -0.00686 0.04892 -0.01068 56 23 H 1S 0.00202 0.00362 0.00225 -0.00741 0.00147 6 7 8 9 10 6 1PX 1.02950 7 1PY -0.02911 1.01269 8 1PZ 0.00444 -0.01919 1.01032 9 3 C 1S 0.34939 0.17964 0.17958 1.09983 10 1PX -0.42385 -0.28941 -0.29565 0.00684 0.96241 11 1PY -0.24899 -0.06280 -0.12774 0.05661 -0.00947 12 1PZ -0.29918 -0.14749 0.01128 0.00099 -0.00030 13 4 C 1S -0.00690 0.00586 -0.00237 -0.03707 0.00432 14 1PX 0.00478 -0.02145 0.00795 0.00432 -0.05058 15 1PY 0.01075 0.01416 0.00771 -0.02025 0.00596 16 1PZ 0.02146 -0.01065 -0.02954 -0.00377 -0.00265 17 5 H 1S -0.00234 0.02193 -0.00021 0.04294 -0.06609 18 6 H 1S -0.57043 0.46553 -0.28157 -0.01980 0.02617 19 7 H 1S -0.01140 -0.00278 -0.00547 0.53545 -0.02435 20 8 H 1S 0.00111 -0.04602 -0.00056 0.01539 -0.00163 21 9 C 1S 0.01107 0.00236 -0.04904 -0.00002 0.00032 22 1PX -0.00975 0.00154 0.01740 0.00032 0.00050 23 1PY -0.02662 -0.00864 0.02196 -0.00261 -0.00198 24 1PZ -0.03502 -0.00656 0.08244 0.00413 -0.00082 25 10 H 1S 0.00371 0.00010 -0.00020 0.01809 0.00386 26 11 H 1S -0.01045 -0.00235 0.02655 0.01750 0.00133 27 12 C 1S -0.00020 0.00070 -0.00110 0.19719 0.03167 28 1PX 0.01969 0.01379 -0.01596 -0.02656 0.08479 29 1PY -0.00412 0.00493 -0.00394 0.13342 0.02000 30 1PZ 0.02546 0.00542 -0.02037 -0.41752 -0.05762 31 13 H 1S 0.04872 0.02409 0.01374 -0.00415 0.01160 32 14 H 1S -0.00776 -0.00546 -0.00762 -0.00626 -0.01387 33 15 C 1S -0.00265 -0.00099 0.00174 0.00879 0.01835 34 1PX 0.00830 0.00290 -0.00222 -0.01094 -0.01898 35 1PY -0.01357 -0.00564 -0.01089 0.00832 0.02557 36 1PZ 0.00615 0.00176 -0.00401 -0.01226 -0.02127 37 16 H 1S 0.00988 0.00380 -0.00056 -0.00630 -0.00859 38 17 H 1S 0.00085 0.00067 0.00103 0.00669 0.00887 39 18 O 1S -0.00072 -0.00141 -0.00725 0.00211 0.00548 40 1PX -0.02228 -0.00021 0.02907 -0.00744 -0.01628 41 1PY 0.00438 -0.00011 -0.00854 0.00310 0.00974 42 1PZ -0.00095 -0.00233 -0.01025 -0.00852 -0.00910 43 19 O 1S 0.02087 0.00776 0.00459 0.00007 -0.00816 44 1PX -0.04978 -0.02564 -0.02534 0.04827 0.06063 45 1PY -0.02118 -0.00930 -0.00431 -0.00567 0.01562 46 1PZ -0.00930 -0.00099 0.00812 -0.05644 -0.06140 47 20 C 1S -0.03471 0.00256 0.04791 -0.00741 -0.01258 48 1PX 0.02980 -0.00179 -0.04498 -0.00207 -0.00537 49 1PY 0.00522 -0.00732 -0.03840 -0.01013 -0.02647 50 1PZ -0.02367 0.00686 0.04892 -0.00510 -0.01075 51 21 H 1S 0.00362 -0.00225 -0.00741 0.02218 0.03761 52 22 C 1S -0.02041 -0.00844 -0.00774 0.20823 0.36471 53 1PX -0.03026 -0.00113 0.02453 -0.30777 -0.37649 54 1PY -0.02337 -0.00182 -0.00424 0.13928 0.22886 55 1PZ -0.02802 -0.00628 -0.01201 0.24708 0.37335 56 23 H 1S -0.00248 0.00047 0.01020 -0.02367 -0.03723 11 12 13 14 15 11 1PY 1.07546 12 1PZ -0.00618 0.98444 13 4 C 1S 0.02025 -0.00377 1.09983 14 1PX -0.00596 -0.00265 0.00684 0.96241 15 1PY 0.00081 -0.00197 -0.05661 0.00947 1.07546 16 1PZ 0.00197 -0.05951 0.00099 -0.00030 0.00618 17 5 H 1S -0.03376 -0.03485 -0.01980 0.02617 -0.01024 18 6 H 1S 0.01024 0.01550 0.04294 -0.06609 0.03376 19 7 H 1S 0.82348 -0.01044 0.01539 -0.00163 0.00719 20 8 H 1S -0.00719 0.00139 0.53545 -0.02435 -0.82348 21 9 C 1S 0.00890 0.00314 0.19719 0.03167 0.15923 22 1PX 0.00069 0.00117 -0.02656 0.08479 -0.01703 23 1PY 0.01855 -0.02326 -0.13342 -0.02000 -0.01084 24 1PZ 0.01146 0.00715 -0.41752 -0.05762 -0.26570 25 10 H 1S -0.01190 0.03300 -0.00626 -0.01387 -0.00456 26 11 H 1S -0.01158 0.03354 -0.00415 0.01160 -0.00382 27 12 C 1S -0.15923 0.39430 -0.00002 0.00032 -0.00890 28 1PX 0.01703 -0.05169 0.00032 0.00050 -0.00069 29 1PY -0.01084 0.25557 0.00261 0.00198 0.01855 30 1PZ 0.26570 -0.64934 0.00413 -0.00082 -0.01146 31 13 H 1S 0.00382 -0.00378 0.01750 0.00133 0.01158 32 14 H 1S 0.00456 -0.00341 0.01809 0.00386 0.01190 33 15 C 1S -0.00514 -0.01028 0.00879 0.01835 0.00514 34 1PX 0.00600 0.01101 -0.01094 -0.01898 -0.00600 35 1PY 0.00229 -0.00232 -0.00832 -0.02557 0.00229 36 1PZ 0.00586 0.01049 -0.01226 -0.02127 -0.00586 37 16 H 1S 0.00190 0.00642 -0.00630 -0.00859 -0.00190 38 17 H 1S -0.00562 -0.00802 0.00669 0.00887 0.00562 39 18 O 1S -0.00066 -0.00118 0.00007 -0.00816 0.01003 40 1PX 0.00771 0.00976 0.04827 0.06063 0.01960 41 1PY -0.00364 -0.00500 0.00567 -0.01562 0.00217 42 1PZ 0.00941 0.00853 -0.05644 -0.06139 -0.03612 43 19 O 1S -0.01003 -0.01151 0.00211 0.00548 0.00066 44 1PX -0.01960 -0.03064 -0.00744 -0.01628 -0.00771 45 1PY 0.00217 0.01264 -0.00310 -0.00974 -0.00364 46 1PZ 0.03612 0.05216 -0.00852 -0.00910 -0.00941 47 20 C 1S 0.01817 0.00497 0.20823 0.36471 0.15956 48 1PX 0.01238 0.00417 -0.30777 -0.37649 -0.20803 49 1PY 0.02789 0.02251 -0.13928 -0.22886 -0.00721 50 1PZ -0.00505 0.00396 0.24708 0.37335 0.14655 51 21 H 1S -0.01536 -0.02276 -0.02367 -0.03723 -0.01496 52 22 C 1S -0.15956 -0.22208 -0.00741 -0.01258 -0.01817 53 1PX 0.20803 0.31495 -0.00207 -0.00537 -0.01238 54 1PY -0.00721 -0.14067 0.01013 0.02647 0.02789 55 1PZ -0.14655 -0.14697 -0.00510 -0.01075 0.00505 56 23 H 1S 0.01496 0.01860 0.02218 0.03761 0.01536 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.01550 0.85345 18 6 H 1S -0.03485 -0.00688 0.85345 19 7 H 1S 0.00139 -0.01185 -0.01149 0.86011 20 8 H 1S -0.01044 -0.01149 -0.01185 0.00532 0.86011 21 9 C 1S 0.39430 0.01851 0.00681 0.03331 -0.01104 22 1PX -0.05169 -0.00307 0.00116 -0.00005 0.00102 23 1PY -0.25557 -0.01029 0.00328 0.05815 -0.00279 24 1PZ -0.64934 -0.03685 -0.00490 -0.00449 0.01201 25 10 H 1S -0.00341 0.00550 0.00091 -0.00507 -0.00273 26 11 H 1S -0.00378 -0.00664 0.00644 -0.00482 -0.00049 27 12 C 1S 0.00314 0.00681 0.01851 -0.01104 0.03331 28 1PX 0.00117 0.00116 -0.00307 0.00102 -0.00005 29 1PY 0.02326 -0.00328 0.01029 0.00279 -0.05815 30 1PZ 0.00715 -0.00490 -0.03685 0.01201 -0.00449 31 13 H 1S 0.03354 0.00644 -0.00664 -0.00049 -0.00482 32 14 H 1S 0.03300 0.00091 0.00550 -0.00273 -0.00507 33 15 C 1S -0.01028 0.00076 0.00076 -0.00323 -0.00323 34 1PX 0.01101 -0.00110 -0.00110 0.00224 0.00224 35 1PY 0.00232 -0.00645 0.00645 0.00594 -0.00594 36 1PZ 0.01049 -0.00123 -0.00123 0.00331 0.00331 37 16 H 1S 0.00642 -0.00076 -0.00076 -0.00083 -0.00083 38 17 H 1S -0.00802 0.00066 0.00066 0.00015 0.00015 39 18 O 1S -0.01151 -0.00370 0.00350 0.00268 -0.00230 40 1PX -0.03064 0.01192 -0.00541 0.00665 0.00555 41 1PY -0.01264 -0.00426 0.00254 -0.00684 -0.00010 42 1PZ 0.05216 -0.00456 -0.00024 0.00603 0.00637 43 19 O 1S -0.00118 0.00350 -0.00370 -0.00230 0.00268 44 1PX 0.00976 -0.00541 0.01192 0.00555 0.00665 45 1PY 0.00500 -0.00254 0.00426 0.00010 0.00684 46 1PZ 0.00853 -0.00024 -0.00456 0.00637 0.00603 47 20 C 1S -0.22208 0.02437 0.00351 0.03692 -0.00839 48 1PX 0.31495 -0.02189 -0.00779 -0.00140 0.02219 49 1PY 0.14067 -0.01367 0.00488 0.05762 -0.01115 50 1PZ -0.14697 0.02648 -0.00090 0.00177 -0.00197 51 21 H 1S 0.01860 0.00143 0.00296 -0.00704 -0.00225 52 22 C 1S 0.00496 0.00351 0.02437 -0.00839 0.03692 53 1PX 0.00417 -0.00779 -0.02189 0.02219 -0.00140 54 1PY -0.02251 -0.00488 0.01367 0.01115 -0.05762 55 1PZ 0.00396 -0.00090 0.02648 -0.00197 0.00177 56 23 H 1S -0.02276 0.00296 0.00143 -0.00225 -0.00704 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX 0.00585 1.14960 23 1PY -0.02460 -0.00250 1.00040 24 1PZ 0.04291 -0.00720 -0.03346 1.01407 25 10 H 1S 0.51291 -0.66751 -0.27733 0.43201 0.86613 26 11 H 1S 0.51230 0.71692 -0.27989 0.33705 0.01766 27 12 C 1S 0.20382 -0.00199 0.43997 -0.02358 -0.00526 28 1PX -0.00199 0.06394 0.00141 0.00485 0.00694 29 1PY -0.43997 -0.00141 -0.74771 0.00388 0.00699 30 1PZ -0.02358 0.00485 -0.00389 0.09917 0.00403 31 13 H 1S -0.00863 -0.00653 -0.00769 0.00887 0.03972 32 14 H 1S -0.00526 0.00694 -0.00699 0.00403 -0.02323 33 15 C 1S -0.00890 -0.01287 0.00273 -0.00721 0.00505 34 1PX -0.00037 -0.00139 -0.00080 0.00672 -0.00243 35 1PY -0.00370 -0.00254 0.00276 0.00697 0.00015 36 1PZ -0.01439 -0.01885 0.00776 -0.00786 0.00261 37 16 H 1S 0.00336 0.00627 0.00082 0.00371 -0.00256 38 17 H 1S -0.00135 0.00739 0.00217 0.00063 0.00170 39 18 O 1S -0.00720 -0.00571 0.00384 0.00579 0.00366 40 1PX 0.01748 0.00300 -0.00854 -0.01519 -0.00413 41 1PY -0.00816 -0.00257 0.00508 0.01307 0.00568 42 1PZ -0.00617 -0.00201 0.00154 -0.01216 -0.00321 43 19 O 1S 0.00008 -0.00090 -0.00106 -0.00149 -0.00003 44 1PX -0.00285 0.00260 -0.00089 0.00481 -0.00203 45 1PY -0.00101 0.00110 0.00217 0.00440 -0.00128 46 1PZ 0.00554 0.00390 0.00160 -0.00244 -0.00203 47 20 C 1S 0.00052 -0.01429 -0.00209 -0.00259 0.03585 48 1PX 0.00776 0.02078 -0.00432 -0.02751 -0.04603 49 1PY -0.00107 0.01173 0.00678 -0.00263 -0.01887 50 1PZ -0.00275 0.00088 0.00732 0.00453 0.03340 51 21 H 1S 0.03049 0.00176 -0.01627 -0.05368 -0.01336 52 22 C 1S -0.01767 0.00315 -0.00574 0.01845 0.00338 53 1PX 0.01109 -0.00180 0.01161 -0.00894 -0.00105 54 1PY 0.00491 -0.00243 -0.00488 -0.00649 -0.00104 55 1PZ -0.01062 0.00460 -0.00279 0.01011 0.00139 56 23 H 1S 0.00845 0.00055 0.00298 -0.00622 0.00327 26 27 28 29 30 26 11 H 1S 0.85913 27 12 C 1S -0.00863 1.09258 28 1PX -0.00653 0.00585 1.14960 29 1PY 0.00769 0.02460 0.00250 1.00040 30 1PZ 0.00887 0.04291 -0.00720 0.03346 1.01407 31 13 H 1S -0.02289 0.51230 0.71692 0.27989 0.33705 32 14 H 1S 0.03972 0.51291 -0.66751 0.27733 0.43201 33 15 C 1S 0.00117 -0.00890 -0.01287 -0.00273 -0.00721 34 1PX -0.00879 -0.00037 -0.00139 0.00080 0.00672 35 1PY -0.00476 0.00370 0.00254 0.00276 -0.00697 36 1PZ 0.00358 -0.01439 -0.01885 -0.00776 -0.00786 37 16 H 1S 0.00200 0.00336 0.00627 -0.00082 0.00371 38 17 H 1S 0.02950 -0.00135 0.00739 -0.00217 0.00063 39 18 O 1S 0.00217 0.00008 -0.00090 0.00106 -0.00149 40 1PX -0.00878 -0.00285 0.00260 0.00089 0.00481 41 1PY -0.00494 0.00101 -0.00110 0.00217 -0.00440 42 1PZ 0.01511 0.00554 0.00390 -0.00160 -0.00244 43 19 O 1S -0.00032 -0.00720 -0.00571 -0.00384 0.00579 44 1PX 0.00373 0.01748 0.00300 0.00854 -0.01519 45 1PY 0.00177 0.00816 0.00257 0.00508 -0.01307 46 1PZ -0.00108 -0.00617 -0.00201 -0.00154 -0.01216 47 20 C 1S -0.00985 -0.01767 0.00315 0.00574 0.01845 48 1PX 0.01470 0.01109 -0.00180 -0.01161 -0.00894 49 1PY 0.00584 -0.00491 0.00243 -0.00488 0.00649 50 1PZ -0.00776 -0.01062 0.00460 0.00279 0.01011 51 21 H 1S 0.00824 0.00845 0.00055 -0.00298 -0.00622 52 22 C 1S 0.00560 0.00052 -0.01429 0.00209 -0.00259 53 1PX -0.00355 0.00776 0.02078 0.00432 -0.02751 54 1PY 0.00058 0.00107 -0.01173 0.00678 0.00263 55 1PZ 0.00500 -0.00275 0.00088 -0.00732 0.00453 56 23 H 1S 0.00205 0.03049 0.00176 0.01627 -0.05368 31 32 33 34 35 31 13 H 1S 0.85913 32 14 H 1S 0.01766 0.86613 33 15 C 1S 0.00117 0.00505 1.11960 34 1PX -0.00879 -0.00243 0.10235 0.97712 35 1PY 0.00476 -0.00015 0.00000 0.00000 0.68494 36 1PZ 0.00358 0.00261 0.09380 -0.10550 0.00000 37 16 H 1S 0.00200 -0.00256 0.55521 0.76397 0.00000 38 17 H 1S 0.02950 0.00170 0.56229 -0.16444 0.00000 39 18 O 1S -0.00032 -0.00003 0.06678 -0.11949 -0.24959 40 1PX 0.00373 -0.00203 0.14251 -0.02622 -0.26713 41 1PY -0.00177 0.00128 0.34606 -0.38236 -0.44645 42 1PZ -0.00108 -0.00203 0.14012 -0.13905 -0.32216 43 19 O 1S 0.00217 0.00366 0.06678 -0.11949 0.24959 44 1PX -0.00878 -0.00413 0.14251 -0.02622 0.26713 45 1PY 0.00494 -0.00568 -0.34606 0.38236 -0.44645 46 1PZ 0.01511 -0.00321 0.14012 -0.13905 0.32216 47 20 C 1S 0.00560 0.00338 0.01531 0.00691 -0.04064 48 1PX -0.00355 -0.00105 0.03950 0.01294 0.05151 49 1PY -0.00058 0.00104 -0.05106 0.02345 -0.03315 50 1PZ 0.00500 0.00139 0.01479 0.01426 0.05034 51 21 H 1S 0.00205 0.00327 0.03632 -0.03541 -0.06600 52 22 C 1S -0.00985 0.03585 0.01531 0.00691 0.04064 53 1PX 0.01470 -0.04603 0.03950 0.01294 -0.05151 54 1PY -0.00584 0.01887 0.05106 -0.02345 -0.03315 55 1PZ -0.00776 0.03340 0.01479 0.01426 -0.05034 56 23 H 1S 0.00824 -0.01336 0.03632 -0.03541 0.06600 36 37 38 39 40 36 1PZ 0.98886 37 16 H 1S -0.25080 0.86780 38 17 H 1S 0.78371 -0.05585 0.88858 39 18 O 1S -0.10807 -0.00558 0.00896 1.85780 40 1PX -0.12669 -0.02125 0.04592 0.10668 1.41740 41 1PY -0.34664 -0.04593 -0.03254 -0.24143 0.00218 42 1PZ -0.01756 0.05331 -0.08898 -0.00892 -0.28160 43 19 O 1S -0.10807 -0.00558 0.00896 0.02685 0.03347 44 1PX -0.12669 -0.02125 0.04592 0.03347 -0.03765 45 1PY 0.34664 0.04593 0.03254 0.00760 -0.01439 46 1PZ -0.01756 0.05331 -0.08898 0.04537 0.00424 47 20 C 1S -0.00199 0.03824 0.01164 0.07608 -0.34398 48 1PX 0.00144 0.05738 0.02986 0.24959 -0.54796 49 1PY 0.03109 -0.01240 0.00073 -0.07989 0.21307 50 1PZ 0.00256 0.03959 0.01023 0.13708 -0.37176 51 21 H 1S -0.02695 0.00234 -0.00881 -0.01060 -0.01573 52 22 C 1S -0.00199 0.03824 0.01164 0.01239 -0.00237 53 1PX 0.00144 0.05738 0.02986 -0.02836 -0.03289 54 1PY -0.03109 0.01240 -0.00073 -0.03707 -0.03633 55 1PZ 0.00256 0.03959 0.01023 -0.02003 -0.00904 56 23 H 1S -0.02695 0.00234 -0.00881 0.01649 -0.03078 41 42 43 44 45 41 1PY 1.42862 42 1PZ -0.12207 1.78298 43 19 O 1S -0.00760 0.04537 1.85780 44 1PX 0.01439 0.00424 0.10668 1.41740 45 1PY 0.16638 -0.02614 0.24143 -0.00218 1.42862 46 1PZ 0.02614 0.01852 -0.00892 -0.28160 0.12207 47 20 C 1S 0.12994 -0.12645 0.01239 -0.00237 0.06518 48 1PX 0.26581 -0.31120 -0.02836 -0.03289 0.02206 49 1PY 0.08001 0.06243 0.03707 0.03633 0.06038 50 1PZ 0.13868 -0.02580 -0.02003 -0.00904 0.01551 51 21 H 1S -0.04109 0.05060 0.01649 -0.03078 -0.02386 52 22 C 1S -0.06518 -0.00150 0.07608 -0.34398 -0.12994 53 1PX -0.02206 -0.03871 0.24959 -0.54796 -0.26581 54 1PY 0.06038 -0.03962 0.07989 -0.21307 0.08001 55 1PZ -0.01551 -0.02268 0.13708 -0.37176 -0.13868 56 23 H 1S 0.02386 0.00161 -0.01060 -0.01573 0.04109 46 47 48 49 50 46 1PZ 1.78298 47 20 C 1S -0.00150 1.12716 48 1PX -0.03871 -0.07928 0.80611 49 1PY 0.03962 0.01051 0.05584 0.96570 50 1PZ -0.02268 -0.08142 -0.08753 0.06030 0.99841 51 21 H 1S 0.00161 0.55319 0.03081 -0.33020 -0.73439 52 22 C 1S -0.12645 0.21300 -0.00366 0.43927 0.01579 53 1PX -0.31120 -0.00366 0.11224 -0.00695 0.01405 54 1PY -0.06243 -0.43927 0.00694 -0.71659 0.01554 55 1PZ -0.02580 0.01579 0.01405 -0.01554 0.09519 56 23 H 1S 0.05060 -0.02612 -0.01572 -0.02198 -0.01329 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S -0.02612 1.12716 53 1PX -0.01572 -0.07928 0.80611 54 1PY 0.02198 -0.01051 -0.05584 0.96570 55 1PZ -0.01329 -0.08142 -0.08753 -0.06030 0.99841 56 23 H 1S -0.00809 0.55319 0.03081 0.33020 -0.73439 56 56 23 H 1S 0.86224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12001 2 1PX 0.00000 1.02950 3 1PY 0.00000 0.00000 1.01269 4 1PZ 0.00000 0.00000 0.00000 1.01032 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12001 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02950 7 1PY 0.00000 1.01269 8 1PZ 0.00000 0.00000 1.01032 9 3 C 1S 0.00000 0.00000 0.00000 1.09983 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96241 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07546 12 1PZ 0.00000 0.98444 13 4 C 1S 0.00000 0.00000 1.09983 14 1PX 0.00000 0.00000 0.00000 0.96241 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07546 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.00000 0.85345 18 6 H 1S 0.00000 0.00000 0.85345 19 7 H 1S 0.00000 0.00000 0.00000 0.86011 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86011 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX 0.00000 1.14960 23 1PY 0.00000 0.00000 1.00040 24 1PZ 0.00000 0.00000 0.00000 1.01407 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.86613 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.85913 27 12 C 1S 0.00000 1.09258 28 1PX 0.00000 0.00000 1.14960 29 1PY 0.00000 0.00000 0.00000 1.00040 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01407 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85913 32 14 H 1S 0.00000 0.86613 33 15 C 1S 0.00000 0.00000 1.11960 34 1PX 0.00000 0.00000 0.00000 0.97712 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68494 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.98886 37 16 H 1S 0.00000 0.86780 38 17 H 1S 0.00000 0.00000 0.88858 39 18 O 1S 0.00000 0.00000 0.00000 1.85780 40 1PX 0.00000 0.00000 0.00000 0.00000 1.41740 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42862 42 1PZ 0.00000 1.78298 43 19 O 1S 0.00000 0.00000 1.85780 44 1PX 0.00000 0.00000 0.00000 1.41740 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42862 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.78298 47 20 C 1S 0.00000 1.12716 48 1PX 0.00000 0.00000 0.80611 49 1PY 0.00000 0.00000 0.00000 0.96570 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99841 51 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 22 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S 0.00000 1.12716 53 1PX 0.00000 0.00000 0.80611 54 1PY 0.00000 0.00000 0.00000 0.96570 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99841 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86224 Gross orbital populations: 1 1 1 C 1S 1.12001 2 1PX 1.02950 3 1PY 1.01269 4 1PZ 1.01032 5 2 C 1S 1.12001 6 1PX 1.02950 7 1PY 1.01269 8 1PZ 1.01032 9 3 C 1S 1.09983 10 1PX 0.96241 11 1PY 1.07546 12 1PZ 0.98444 13 4 C 1S 1.09983 14 1PX 0.96241 15 1PY 1.07546 16 1PZ 0.98444 17 5 H 1S 0.85345 18 6 H 1S 0.85345 19 7 H 1S 0.86011 20 8 H 1S 0.86011 21 9 C 1S 1.09258 22 1PX 1.14960 23 1PY 1.00040 24 1PZ 1.01407 25 10 H 1S 0.86613 26 11 H 1S 0.85913 27 12 C 1S 1.09258 28 1PX 1.14960 29 1PY 1.00040 30 1PZ 1.01407 31 13 H 1S 0.85913 32 14 H 1S 0.86613 33 15 C 1S 1.11960 34 1PX 0.97712 35 1PY 0.68494 36 1PZ 0.98886 37 16 H 1S 0.86780 38 17 H 1S 0.88858 39 18 O 1S 1.85780 40 1PX 1.41740 41 1PY 1.42862 42 1PZ 1.78298 43 19 O 1S 1.85780 44 1PX 1.41740 45 1PY 1.42862 46 1PZ 1.78298 47 20 C 1S 1.12716 48 1PX 0.80611 49 1PY 0.96570 50 1PZ 0.99841 51 21 H 1S 0.86224 52 22 C 1S 1.12716 53 1PX 0.80611 54 1PY 0.96570 55 1PZ 0.99841 56 23 H 1S 0.86224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122131 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853453 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860109 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860109 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256652 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859133 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256652 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866130 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770520 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867802 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.888577 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486810 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.486810 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.897385 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862236 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897385 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862236 Mulliken charges: 1 1 C -0.172513 2 C -0.172513 3 C -0.122131 4 C -0.122131 5 H 0.146547 6 H 0.146547 7 H 0.139891 8 H 0.139891 9 C -0.256652 10 H 0.133870 11 H 0.140867 12 C -0.256652 13 H 0.140867 14 H 0.133870 15 C 0.229480 16 H 0.132198 17 H 0.111423 18 O -0.486810 19 O -0.486810 20 C 0.102615 21 H 0.137764 22 C 0.102615 23 H 0.137764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025966 2 C -0.025966 3 C 0.017760 4 C 0.017760 9 C 0.018086 12 C 0.018086 15 C 0.473102 18 O -0.486810 19 O -0.486810 20 C 0.240379 22 C 0.240379 APT charges: 1 1 C -0.194432 2 C -0.194432 3 C -0.125193 4 C -0.125194 5 H 0.168840 6 H 0.168840 7 H 0.124172 8 H 0.124172 9 C -0.254582 10 H 0.127457 11 H 0.132292 12 C -0.254583 13 H 0.132292 14 H 0.127457 15 C 0.477902 16 H 0.104488 17 H 0.041670 18 O -0.647341 19 O -0.647340 20 C 0.263367 21 H 0.093375 22 C 0.263367 23 H 0.093375 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025592 2 C -0.025593 3 C -0.001021 4 C -0.001021 9 C 0.005167 12 C 0.005167 15 C 0.624060 18 O -0.647341 19 O -0.647340 20 C 0.356742 22 C 0.356741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6020 Y= 0.0000 Z= 0.4162 Tot= 1.6552 N-N= 3.891834736109D+02 E-N=-7.019193030586D+02 KE=-3.769931976417D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162333 -1.094293 2 O -1.105356 -1.059423 3 O -1.046938 -0.881999 4 O -0.970658 -0.983706 5 O -0.959421 -0.976162 6 O -0.949868 -0.960463 7 O -0.859084 -0.813280 8 O -0.807119 -0.777656 9 O -0.773777 -0.781766 10 O -0.761335 -0.785870 11 O -0.665049 -0.657059 12 O -0.649699 -0.635295 13 O -0.636109 -0.623937 14 O -0.615207 -0.556236 15 O -0.565833 -0.554833 16 O -0.562429 -0.550363 17 O -0.556128 -0.521957 18 O -0.518257 -0.488703 19 O -0.517995 -0.521245 20 O -0.502809 -0.525084 21 O -0.492143 -0.458986 22 O -0.487817 -0.515546 23 O -0.470427 -0.350174 24 O -0.469484 -0.462494 25 O -0.436443 -0.439608 26 O -0.414174 -0.436406 27 O -0.413792 -0.433913 28 O -0.381316 -0.379830 29 O -0.380613 -0.322401 30 O -0.356222 -0.300972 31 V 0.028519 -0.286041 32 V 0.059987 -0.202091 33 V 0.080344 -0.165516 34 V 0.111049 -0.172470 35 V 0.121941 -0.226931 36 V 0.125418 -0.213464 37 V 0.134078 -0.204810 38 V 0.139386 -0.229757 39 V 0.144760 -0.210380 40 V 0.146753 -0.197039 41 V 0.154360 -0.242795 42 V 0.165588 -0.116600 43 V 0.174539 -0.234516 44 V 0.186121 -0.276639 45 V 0.192474 -0.271140 46 V 0.196043 -0.249999 47 V 0.202049 -0.273099 48 V 0.202877 -0.250428 49 V 0.205074 -0.251804 50 V 0.209083 -0.272239 51 V 0.221509 -0.255642 52 V 0.222237 -0.252637 53 V 0.223383 -0.246648 54 V 0.224588 -0.216159 55 V 0.233827 -0.269816 56 V 0.234273 -0.279190 Total kinetic energy from orbitals=-3.769931976417D+01 Exact polarizability: 71.187 0.000 75.883 6.263 0.000 53.327 Approx polarizability: 51.219 0.000 61.836 7.414 0.000 38.402 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 --- -4.2335 -3.3484 -2.6396 -0.0025 0.1123 0.1380 Low frequencies --- 103.8865 155.9824 226.4296 Diagonal vibrational polarizability: 13.9762073 5.5474931 18.8574168 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 -- 103.8864 155.9824 226.4296 Red. masses -- 5.0761 2.3794 4.3521 Frc consts -- 0.0323 0.0341 0.1315 IR Inten -- 0.1647 15.2504 7.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 2 6 -0.02 -0.07 -0.06 0.00 0.00 -0.04 -0.08 0.00 0.05 3 6 -0.06 0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 4 6 0.06 0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 5 1 0.04 -0.14 0.12 0.01 0.00 -0.07 -0.14 0.00 0.17 6 1 -0.04 -0.14 -0.12 0.01 0.00 -0.07 -0.14 0.00 0.17 7 1 -0.12 0.03 -0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 8 1 0.12 0.03 0.17 -0.02 0.00 0.00 -0.02 0.00 -0.12 9 6 0.08 0.14 0.04 -0.05 0.00 0.00 0.21 0.00 -0.12 10 1 0.14 0.10 0.10 -0.05 0.00 -0.01 0.32 0.00 0.03 11 1 0.13 0.26 0.03 -0.05 0.01 0.01 0.29 -0.01 -0.27 12 6 -0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 -0.12 13 1 -0.13 0.26 -0.03 -0.05 -0.01 0.01 0.29 0.01 -0.27 14 1 -0.14 0.10 -0.10 -0.05 0.00 -0.01 0.32 0.00 0.03 15 6 0.00 -0.16 0.00 0.20 0.00 -0.21 -0.05 0.00 0.07 16 1 0.00 -0.05 0.00 0.07 0.00 -0.64 -0.08 0.00 -0.06 17 1 0.00 -0.42 0.00 0.65 0.00 -0.13 0.10 0.00 0.10 18 8 0.06 -0.04 -0.29 -0.03 -0.03 0.10 -0.12 -0.02 0.18 19 8 -0.06 -0.04 0.29 -0.03 0.03 0.10 -0.12 0.02 0.18 20 6 -0.02 0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.08 21 1 -0.19 0.09 -0.08 0.02 0.01 0.04 0.14 -0.02 -0.06 22 6 0.02 0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.08 23 1 0.19 0.09 0.08 0.02 -0.01 0.04 0.14 0.02 -0.06 4 5 6 A A A Frequencies -- 230.7565 332.6837 349.4353 Red. masses -- 1.8277 4.4809 2.8149 Frc consts -- 0.0573 0.2922 0.2025 IR Inten -- 0.2265 0.6224 2.4484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 2 6 0.01 0.03 -0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 3 6 0.00 0.01 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 4 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 5 1 -0.03 0.04 0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 6 1 0.03 0.04 -0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 7 1 0.03 0.01 0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 8 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 9 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 10 1 0.40 -0.22 0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 11 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 12 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 13 1 -0.37 0.18 0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 14 1 -0.40 -0.22 -0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 15 6 0.00 -0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 16 1 0.00 -0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 17 1 0.00 0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 18 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 0.08 0.01 0.01 19 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 20 6 0.00 0.00 -0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 21 1 0.02 0.01 -0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 22 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 23 1 -0.02 0.01 0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 7 8 9 A A A Frequencies -- 371.7454 457.1782 534.4743 Red. masses -- 3.4000 4.1080 3.2030 Frc consts -- 0.2768 0.5059 0.5391 IR Inten -- 0.6522 2.3297 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 0.20 0.17 0.00 0.09 0.02 0.07 0.15 2 6 0.12 -0.01 -0.20 0.17 0.00 0.09 -0.02 0.07 -0.15 3 6 0.07 -0.03 -0.06 0.17 0.03 0.01 -0.14 0.06 0.06 4 6 -0.07 -0.03 0.06 0.17 -0.03 0.01 0.14 0.06 -0.06 5 1 -0.29 0.02 0.49 0.13 0.02 0.13 -0.07 -0.01 0.46 6 1 0.29 0.02 -0.49 0.13 -0.02 0.13 0.07 -0.01 -0.46 7 1 0.02 -0.03 0.05 0.25 0.03 0.04 -0.14 0.06 0.11 8 1 -0.02 -0.03 -0.05 0.25 -0.03 0.04 0.14 0.06 -0.11 9 6 -0.02 -0.13 0.06 -0.07 0.00 0.03 0.00 0.00 -0.03 10 1 -0.01 -0.09 0.10 -0.25 0.02 -0.19 -0.13 -0.01 -0.22 11 1 -0.02 -0.14 0.05 -0.21 -0.02 0.28 -0.11 -0.05 0.13 12 6 0.02 -0.13 -0.06 -0.07 0.00 0.03 0.00 0.00 0.03 13 1 0.02 -0.14 -0.05 -0.21 0.02 0.28 0.11 -0.05 -0.13 14 1 0.01 -0.09 -0.10 -0.25 -0.02 -0.19 0.13 -0.01 0.22 15 6 0.00 0.03 0.00 -0.13 0.00 -0.06 0.00 -0.04 0.00 16 1 0.00 -0.03 0.00 -0.16 0.00 -0.16 0.00 0.09 0.00 17 1 0.00 0.02 0.00 -0.04 0.00 -0.05 0.00 -0.01 0.00 18 8 -0.05 0.08 -0.04 -0.15 -0.04 0.04 0.08 -0.10 0.05 19 8 0.05 0.08 0.04 -0.15 0.04 0.04 -0.08 -0.10 -0.05 20 6 -0.08 0.06 0.03 0.00 0.00 -0.16 0.12 0.01 -0.05 21 1 -0.14 0.05 0.03 0.00 -0.03 -0.14 0.21 0.07 -0.07 22 6 0.08 0.06 -0.03 0.00 0.00 -0.16 -0.12 0.01 0.05 23 1 0.14 0.05 -0.03 0.00 0.03 -0.14 -0.21 0.07 0.07 10 11 12 A A A Frequencies -- 570.4898 622.2526 691.0988 Red. masses -- 4.4285 6.3791 7.2678 Frc consts -- 0.8492 1.4553 2.0452 IR Inten -- 0.1526 3.0259 0.0225 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.12 -0.02 0.16 -0.01 0.08 0.04 0.00 0.02 2 6 -0.18 0.12 0.02 0.16 0.01 0.08 0.04 0.00 0.02 3 6 -0.09 0.05 -0.15 -0.02 0.35 -0.02 0.00 0.04 0.02 4 6 0.09 0.05 0.15 -0.02 -0.35 -0.02 0.00 -0.04 0.02 5 1 0.37 0.00 -0.21 -0.01 0.17 0.09 0.07 0.03 -0.10 6 1 -0.37 0.00 0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.10 7 1 -0.04 0.05 0.00 -0.08 0.33 -0.06 0.06 0.04 0.03 8 1 0.04 0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.04 0.03 9 6 0.03 -0.17 0.18 -0.01 -0.04 -0.20 -0.01 0.00 0.00 10 1 0.01 -0.14 0.17 0.03 0.07 -0.07 -0.03 0.01 -0.02 11 1 -0.01 -0.11 0.28 0.03 0.09 -0.16 -0.02 0.01 0.03 12 6 -0.03 -0.17 -0.18 -0.01 0.04 -0.20 -0.01 0.00 0.00 13 1 0.01 -0.11 -0.28 0.03 -0.09 -0.16 -0.02 -0.01 0.03 14 1 -0.01 -0.14 -0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.02 15 6 0.00 -0.06 0.00 -0.02 0.00 -0.02 0.23 0.00 0.20 16 1 0.00 -0.06 0.00 -0.02 0.00 -0.01 0.19 0.00 -0.04 17 1 0.00 -0.04 0.00 -0.04 0.00 -0.02 0.57 0.00 0.24 18 8 -0.01 -0.03 0.01 0.00 0.00 -0.02 -0.05 0.38 -0.02 19 8 0.01 -0.03 -0.01 0.00 0.00 -0.02 -0.05 -0.38 -0.02 20 6 0.00 0.07 0.09 -0.10 -0.04 0.19 -0.13 0.07 -0.12 21 1 -0.11 0.02 0.10 -0.09 0.20 0.07 0.06 -0.17 0.00 22 6 0.00 0.07 -0.09 -0.10 0.04 0.19 -0.13 -0.07 -0.12 23 1 0.11 0.02 -0.10 -0.09 -0.20 0.07 0.06 0.17 0.00 13 14 15 A A A Frequencies -- 748.8826 793.6937 826.8759 Red. masses -- 5.6995 1.2884 1.5248 Frc consts -- 1.8833 0.4782 0.6142 IR Inten -- 0.9766 19.0993 58.6037 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 2 6 -0.14 0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 3 6 -0.09 -0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 4 6 0.09 -0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 5 1 0.18 0.02 0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 6 1 -0.18 0.02 -0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 7 1 0.12 -0.10 -0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 8 1 -0.12 -0.10 0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 9 6 0.04 0.02 -0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 10 1 -0.12 0.05 -0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 11 1 -0.08 0.05 0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 12 6 -0.04 0.02 0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 13 1 0.08 0.05 -0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 14 1 0.12 0.05 0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 15 6 0.00 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 17 1 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 8 -0.17 0.13 -0.04 0.00 0.00 0.00 0.02 -0.03 0.01 19 8 0.17 0.13 0.04 0.00 0.00 0.00 0.02 0.03 0.01 20 6 -0.04 -0.21 -0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 21 1 -0.05 -0.18 -0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 22 6 0.04 -0.21 0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 23 1 0.05 -0.18 0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 16 17 18 A A A Frequencies -- 895.0573 907.3034 924.2807 Red. masses -- 3.4171 2.5126 2.9633 Frc consts -- 1.6129 1.2186 1.4916 IR Inten -- 22.3409 19.1902 13.4951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 2 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 3 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 4 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 5 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 6 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 7 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 8 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 9 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 10 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 11 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 12 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 13 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 14 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 15 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.30 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 17 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 19 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 20 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 21 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 22 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 23 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 19 20 21 A A A Frequencies -- 955.5058 965.2898 969.2035 Red. masses -- 1.5816 1.8175 2.3844 Frc consts -- 0.8508 0.9978 1.3197 IR Inten -- 0.1842 0.6464 8.4586 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.10 0.04 -0.01 0.11 0.02 0.00 0.01 2 6 -0.09 -0.01 0.10 -0.04 -0.01 -0.11 0.02 0.00 0.01 3 6 0.01 0.02 0.00 0.03 0.04 -0.02 0.01 -0.08 0.09 4 6 -0.01 0.02 0.00 -0.03 0.04 0.02 0.01 0.08 0.09 5 1 -0.19 -0.06 0.54 0.34 -0.18 -0.22 0.06 -0.10 0.12 6 1 0.19 -0.06 -0.54 -0.34 -0.18 0.22 0.06 0.10 0.12 7 1 0.00 0.02 -0.02 0.00 0.03 -0.03 -0.08 -0.07 0.46 8 1 0.00 0.02 0.02 0.00 0.03 0.03 -0.08 0.07 0.46 9 6 -0.08 -0.01 0.03 -0.10 0.00 -0.06 -0.01 0.14 -0.15 10 1 0.11 0.01 0.27 0.10 -0.03 0.18 -0.01 0.15 -0.09 11 1 0.07 -0.02 -0.23 0.07 -0.11 -0.40 0.00 0.17 -0.09 12 6 0.08 -0.01 -0.03 0.10 0.00 0.06 -0.01 -0.14 -0.15 13 1 -0.07 -0.02 0.23 -0.07 -0.11 0.40 0.00 -0.17 -0.09 14 1 -0.11 0.01 -0.27 -0.10 -0.03 -0.18 -0.01 -0.15 -0.09 15 6 0.00 0.01 0.00 0.00 0.08 0.00 -0.03 0.00 0.01 16 1 0.00 0.01 0.00 0.00 0.22 0.00 -0.05 0.00 -0.10 17 1 0.00 -0.04 0.00 0.00 -0.06 0.00 0.09 0.00 0.02 18 8 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 19 8 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 20 6 0.02 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.07 0.01 21 1 0.01 0.01 -0.03 -0.11 0.02 -0.04 -0.11 -0.29 0.12 22 6 -0.02 -0.01 0.02 0.01 -0.01 0.03 -0.01 0.07 0.01 23 1 -0.01 0.01 0.03 0.11 0.02 0.04 -0.11 0.29 0.12 22 23 24 A A A Frequencies -- 992.1061 994.8140 1035.7650 Red. masses -- 1.5922 1.8504 2.0473 Frc consts -- 0.9234 1.0790 1.2941 IR Inten -- 3.7285 44.8153 5.7556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.03 -0.06 2 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.09 0.03 -0.06 3 6 0.00 0.00 0.02 0.00 0.01 -0.02 0.04 0.09 0.04 4 6 0.00 0.00 0.02 0.00 0.01 0.02 0.04 -0.09 0.04 5 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 -0.08 -0.08 0.00 6 1 -0.01 0.01 0.04 0.07 -0.01 -0.16 -0.08 0.08 0.00 7 1 0.11 0.00 0.07 0.02 0.00 -0.08 0.39 0.09 0.26 8 1 0.11 0.00 0.07 -0.02 0.00 0.08 0.39 -0.09 0.26 9 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 0.04 0.01 10 1 -0.01 0.05 -0.01 -0.08 -0.06 -0.24 0.02 -0.03 -0.02 11 1 0.00 0.02 0.00 -0.05 -0.03 0.12 0.02 0.23 0.17 12 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 0.01 -0.04 0.01 13 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 0.02 -0.23 0.17 14 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 0.02 0.03 -0.02 15 6 0.15 0.00 -0.11 0.00 0.16 0.00 0.04 0.00 0.11 16 1 0.31 0.00 0.66 0.00 0.61 0.00 -0.02 0.00 -0.10 17 1 -0.58 0.00 -0.17 0.00 -0.18 0.00 0.28 0.00 0.12 18 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 0.03 -0.07 0.00 19 8 -0.02 0.01 0.04 0.02 -0.08 0.00 0.03 0.07 0.00 20 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 -0.05 0.04 -0.05 21 1 -0.06 0.00 0.00 -0.36 0.09 -0.03 -0.12 0.23 -0.14 22 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 -0.05 -0.04 -0.05 23 1 -0.06 0.00 0.00 0.36 0.09 0.03 -0.12 -0.23 -0.14 25 26 27 A A A Frequencies -- 1048.9974 1056.5018 1075.2909 Red. masses -- 2.2632 1.2767 2.3417 Frc consts -- 1.4673 0.8396 1.5952 IR Inten -- 5.2467 0.0088 19.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 2 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.04 0.01 0.00 3 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 4 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 5 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.12 0.19 -0.11 6 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.11 7 1 -0.01 -0.05 -0.06 0.07 0.00 -0.09 -0.38 -0.02 0.17 8 1 -0.01 0.05 -0.06 -0.07 0.00 0.09 0.38 -0.02 -0.17 9 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 10 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.07 0.08 11 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 12 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 13 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 -0.05 0.16 0.01 14 1 -0.03 -0.29 0.15 0.02 0.00 0.05 -0.05 -0.07 -0.08 15 6 0.10 0.00 0.14 0.00 0.01 0.00 0.00 0.19 0.00 16 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 17 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 18 8 -0.01 -0.09 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 19 8 -0.01 0.09 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 20 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 21 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 22 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 23 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 28 29 30 A A A Frequencies -- 1085.3038 1090.0063 1093.2952 Red. masses -- 1.5623 1.2780 1.5907 Frc consts -- 1.0842 0.8946 1.1203 IR Inten -- 6.2896 1.9567 10.4764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.01 2 6 0.00 -0.01 -0.01 -0.02 0.02 -0.02 0.02 0.03 0.01 3 6 0.02 -0.02 0.04 -0.01 0.03 0.03 -0.05 -0.01 -0.03 4 6 0.02 0.02 0.04 -0.01 -0.03 0.03 0.05 -0.01 0.03 5 1 0.09 -0.15 0.09 -0.06 0.03 0.00 -0.13 0.20 -0.07 6 1 0.09 0.15 0.09 -0.06 -0.03 0.00 0.13 0.20 0.07 7 1 0.00 -0.01 -0.30 0.47 0.03 -0.05 -0.50 -0.03 -0.19 8 1 0.00 0.01 -0.30 0.47 -0.03 -0.05 0.50 -0.03 0.19 9 6 0.01 -0.11 -0.03 -0.01 -0.02 -0.01 -0.06 -0.01 -0.02 10 1 -0.01 -0.18 -0.12 0.01 0.25 0.19 0.06 -0.20 0.00 11 1 0.01 0.05 0.07 -0.02 -0.18 -0.13 0.04 0.12 -0.07 12 6 0.01 0.11 -0.03 -0.01 0.02 -0.01 0.06 -0.01 0.02 13 1 0.01 -0.05 0.07 -0.02 0.18 -0.13 -0.04 0.12 0.07 14 1 -0.01 0.18 -0.12 0.01 -0.25 0.19 -0.06 -0.20 0.00 15 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 -0.07 0.00 16 1 0.03 0.00 0.02 -0.08 0.00 -0.11 0.00 0.16 0.00 17 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 0.02 0.00 18 8 0.02 -0.05 0.00 0.02 0.02 0.01 0.04 0.02 0.03 19 8 0.02 0.05 0.00 0.02 -0.02 0.01 -0.04 0.02 -0.03 20 6 -0.07 0.00 -0.01 0.03 0.05 0.00 -0.08 0.00 -0.05 21 1 -0.27 -0.43 0.18 0.04 -0.27 0.15 -0.11 -0.20 0.05 22 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 0.08 0.00 0.05 23 1 -0.27 0.43 0.18 0.04 0.27 0.15 0.11 -0.20 -0.05 31 32 33 A A A Frequencies -- 1116.8056 1130.2769 1136.2781 Red. masses -- 1.5770 1.3601 1.1387 Frc consts -- 1.1589 1.0237 0.8662 IR Inten -- 0.9273 25.7127 0.1277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.04 0.00 0.02 0.00 -0.01 0.00 2 6 0.02 0.01 0.02 0.04 0.00 0.02 0.00 -0.01 0.00 3 6 0.00 -0.01 -0.09 -0.03 -0.03 -0.05 0.01 0.01 -0.01 4 6 0.00 -0.01 0.09 -0.03 0.03 -0.05 -0.01 0.01 0.01 5 1 -0.12 0.16 -0.03 -0.26 0.46 -0.15 0.04 -0.07 0.02 6 1 0.12 0.16 0.03 -0.26 -0.46 -0.15 -0.04 -0.07 -0.02 7 1 0.01 -0.01 -0.55 0.13 -0.02 0.05 0.24 0.01 -0.06 8 1 -0.01 -0.01 0.55 0.13 0.02 0.05 -0.24 0.01 0.06 9 6 0.01 -0.02 -0.07 0.02 0.05 0.02 -0.07 0.00 0.00 10 1 0.00 -0.05 -0.08 -0.03 -0.22 -0.22 0.03 -0.44 -0.15 11 1 -0.04 -0.21 -0.10 0.01 0.11 0.09 0.05 0.41 0.14 12 6 -0.01 -0.02 0.07 0.02 -0.05 0.02 0.07 0.00 0.00 13 1 0.04 -0.21 0.10 0.01 -0.11 0.09 -0.05 0.41 -0.14 14 1 0.00 -0.05 0.08 -0.03 0.22 -0.22 -0.03 -0.44 0.15 15 6 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 -0.15 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 17 1 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 18 8 -0.02 0.01 -0.01 0.03 -0.01 0.01 0.00 0.00 0.00 19 8 0.02 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 20 6 0.10 0.01 0.01 -0.06 0.03 0.01 0.01 0.00 0.01 21 1 0.10 0.19 -0.07 0.04 -0.19 0.11 0.04 0.14 -0.05 22 6 -0.10 0.01 -0.01 -0.06 -0.03 0.01 -0.01 0.00 -0.01 23 1 -0.10 0.19 0.07 0.04 0.19 0.11 -0.04 0.14 0.05 34 35 36 A A A Frequencies -- 1145.3983 1161.7647 1194.8165 Red. masses -- 2.7267 2.0827 1.7139 Frc consts -- 2.1076 1.6562 1.4416 IR Inten -- 115.6135 64.6082 4.3909 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.02 -0.01 0.01 0.00 0.01 2 6 0.03 0.00 0.02 0.02 -0.02 -0.01 0.01 0.00 0.01 3 6 0.02 -0.03 -0.07 -0.04 -0.01 0.10 0.00 0.03 -0.07 4 6 0.02 0.03 -0.07 -0.04 0.01 0.10 0.00 -0.03 -0.07 5 1 0.27 -0.32 0.08 -0.06 0.07 0.06 0.16 -0.21 0.05 6 1 0.27 0.32 0.08 -0.06 -0.07 0.06 0.16 0.21 0.05 7 1 -0.02 -0.01 0.14 -0.25 -0.03 -0.31 -0.04 0.01 -0.32 8 1 -0.02 0.01 0.14 -0.25 0.03 -0.31 -0.04 -0.01 -0.32 9 6 -0.02 0.01 0.03 0.01 -0.01 -0.05 0.00 0.13 0.05 10 1 -0.03 -0.05 -0.03 0.01 0.16 0.07 0.02 0.25 0.16 11 1 0.01 -0.30 -0.27 0.00 0.35 0.27 0.00 0.23 0.14 12 6 -0.02 -0.01 0.03 0.01 0.01 -0.05 0.00 -0.13 0.05 13 1 0.01 0.30 -0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 14 1 -0.03 0.05 -0.03 0.01 -0.16 0.07 0.02 -0.25 0.16 15 6 -0.10 0.00 -0.06 -0.11 0.00 -0.07 0.04 0.00 0.03 16 1 -0.05 0.00 -0.02 -0.08 0.00 -0.08 0.02 0.00 0.02 17 1 0.11 0.00 -0.01 0.02 0.00 -0.03 0.02 0.00 0.02 18 8 0.13 0.00 0.06 0.07 0.03 0.05 -0.02 -0.04 -0.03 19 8 0.13 0.00 0.06 0.07 -0.03 0.05 -0.02 0.04 -0.03 20 6 -0.19 0.00 -0.02 -0.01 0.11 -0.05 -0.04 0.02 0.02 21 1 0.19 0.14 -0.06 0.02 0.21 -0.09 0.26 -0.23 0.12 22 6 -0.19 0.00 -0.02 -0.01 -0.11 -0.05 -0.04 -0.02 0.02 23 1 0.19 -0.14 -0.06 0.02 -0.21 -0.09 0.26 0.23 0.12 37 38 39 A A A Frequencies -- 1210.5489 1213.1051 1218.3200 Red. masses -- 2.1987 1.4887 1.6185 Frc consts -- 1.8984 1.2908 1.4155 IR Inten -- 0.1302 1.8982 9.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 -0.02 0.01 0.00 2 6 0.01 0.02 -0.02 0.04 0.00 0.01 -0.02 -0.01 0.00 3 6 -0.04 0.02 0.14 -0.07 0.02 -0.03 0.09 -0.01 -0.04 4 6 0.04 0.02 -0.14 0.07 0.02 0.03 0.09 0.01 -0.04 5 1 0.08 -0.09 0.00 -0.05 0.04 -0.03 -0.11 0.18 -0.12 6 1 -0.08 -0.09 0.00 0.05 0.04 0.03 -0.11 -0.18 -0.12 7 1 -0.13 0.01 -0.41 0.08 0.02 0.24 -0.01 -0.01 -0.24 8 1 0.13 0.01 0.41 -0.08 0.02 -0.24 -0.01 0.01 -0.24 9 6 0.00 0.00 0.08 -0.01 0.00 -0.02 -0.02 0.05 0.02 10 1 -0.01 -0.01 0.03 0.03 0.07 0.08 0.03 0.22 0.19 11 1 0.03 -0.12 -0.10 0.00 -0.05 -0.06 0.01 0.02 -0.03 12 6 0.00 0.00 -0.08 0.01 0.00 0.02 -0.02 -0.05 0.02 13 1 -0.03 -0.12 0.10 0.00 -0.05 0.06 0.01 -0.02 -0.03 14 1 0.01 -0.01 -0.03 -0.03 0.07 -0.08 0.03 -0.22 0.19 15 6 0.00 0.01 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.02 16 1 0.00 0.03 0.00 0.00 -0.20 0.00 0.02 0.00 0.08 17 1 0.00 -0.10 0.00 0.00 -0.32 0.00 0.06 0.00 0.00 18 8 0.00 0.01 -0.01 0.03 0.05 0.04 0.03 0.03 0.03 19 8 0.00 0.01 0.01 -0.03 0.05 -0.04 0.03 -0.03 0.03 20 6 -0.10 -0.07 0.10 0.00 -0.07 0.02 -0.03 -0.10 0.00 21 1 0.25 0.37 -0.12 -0.42 0.35 -0.17 -0.50 0.06 -0.07 22 6 0.10 -0.07 -0.10 0.00 -0.07 -0.02 -0.03 0.10 0.00 23 1 -0.25 0.37 0.12 0.42 0.35 0.17 -0.50 -0.06 -0.07 40 41 42 A A A Frequencies -- 1230.7871 1241.3146 1262.7712 Red. masses -- 1.4886 1.7895 1.6021 Frc consts -- 1.3286 1.6246 1.5052 IR Inten -- 0.6266 3.0031 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.01 -0.01 0.01 0.02 0.01 0.02 2 6 -0.02 0.02 0.01 0.01 0.01 0.01 -0.02 0.01 -0.02 3 6 0.12 0.01 -0.06 -0.07 0.06 -0.05 0.08 -0.01 0.09 4 6 -0.12 0.01 0.06 -0.07 -0.06 -0.05 -0.08 -0.01 -0.09 5 1 0.12 -0.18 0.09 0.16 -0.24 0.07 0.10 -0.12 0.04 6 1 -0.12 -0.18 -0.09 0.16 0.24 0.07 -0.10 -0.12 -0.04 7 1 -0.47 0.00 0.22 -0.07 0.04 0.04 -0.12 -0.01 -0.26 8 1 0.47 0.00 -0.22 -0.07 -0.04 0.04 0.12 -0.01 0.26 9 6 0.02 0.00 -0.03 0.02 0.08 0.05 0.02 -0.01 0.05 10 1 -0.02 -0.05 -0.09 -0.03 -0.21 -0.20 -0.10 0.01 -0.12 11 1 -0.03 0.04 0.11 -0.01 -0.07 -0.03 0.06 0.09 0.00 12 6 -0.02 0.00 0.03 0.02 -0.08 0.05 -0.02 -0.01 -0.05 13 1 0.03 0.04 -0.11 -0.01 0.07 -0.03 -0.06 0.09 0.00 14 1 0.02 -0.05 0.09 -0.03 0.21 -0.20 0.10 0.01 0.12 15 6 0.00 0.01 0.00 -0.04 0.00 -0.03 0.00 0.02 0.00 16 1 0.00 -0.12 0.00 -0.05 0.00 -0.10 0.00 -0.34 0.00 17 1 0.00 -0.15 0.00 -0.08 0.00 -0.02 0.00 -0.32 0.00 18 8 0.01 0.01 0.00 0.02 0.03 0.02 0.03 0.01 0.03 19 8 -0.01 0.01 0.00 0.02 -0.03 0.02 -0.03 0.01 -0.03 20 6 0.00 -0.05 0.00 0.08 0.08 -0.01 0.06 0.03 -0.02 21 1 0.20 0.23 -0.11 -0.51 -0.08 0.04 -0.45 -0.12 0.04 22 6 0.00 -0.05 0.00 0.08 -0.08 -0.01 -0.06 0.03 0.02 23 1 -0.20 0.23 0.11 -0.51 0.08 0.04 0.45 -0.12 -0.04 43 44 45 A A A Frequencies -- 1265.7768 1283.8705 1287.7841 Red. masses -- 1.9365 1.1920 1.1450 Frc consts -- 1.8280 1.1577 1.1188 IR Inten -- 3.3426 10.5177 2.1393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.05 0.04 -0.02 0.00 0.00 0.00 2 6 -0.05 -0.01 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 3 6 0.14 0.04 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 4 6 0.14 -0.04 -0.03 0.01 -0.02 -0.03 0.00 -0.01 -0.01 5 1 -0.10 0.12 -0.10 0.14 -0.23 0.07 0.00 -0.01 0.00 6 1 -0.10 -0.12 -0.10 -0.14 -0.23 -0.07 0.00 0.01 0.00 7 1 -0.47 0.01 0.27 -0.02 -0.02 -0.11 -0.04 0.00 0.07 8 1 -0.47 -0.01 0.27 0.02 -0.02 0.11 -0.04 0.00 0.07 9 6 -0.02 -0.02 0.00 0.00 0.01 -0.05 0.00 -0.02 0.02 10 1 0.05 0.09 0.15 0.29 -0.06 0.34 -0.10 0.09 -0.07 11 1 0.00 -0.09 -0.08 -0.25 -0.09 0.35 0.09 0.09 -0.08 12 6 -0.02 0.02 0.00 0.00 0.01 0.05 0.00 0.02 0.02 13 1 0.00 0.09 -0.08 0.25 -0.09 -0.35 0.09 -0.09 -0.08 14 1 0.05 -0.09 0.15 -0.29 -0.06 -0.34 -0.10 -0.09 -0.07 15 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 16 1 -0.05 0.00 -0.15 0.00 0.03 0.00 0.14 0.00 0.64 17 1 -0.12 0.00 -0.01 0.00 0.03 0.00 0.67 0.00 0.07 18 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 20 6 -0.01 0.13 0.01 0.01 0.01 0.00 0.03 0.02 0.01 21 1 -0.02 -0.21 0.13 -0.08 -0.04 0.02 0.00 -0.04 0.03 22 6 -0.01 -0.13 0.01 -0.01 0.01 0.00 0.03 -0.02 0.01 23 1 -0.02 0.21 0.13 0.08 -0.04 -0.02 0.00 0.04 0.03 46 47 48 A A A Frequencies -- 1290.3952 1295.4375 1298.5995 Red. masses -- 1.5001 1.1765 1.5939 Frc consts -- 1.4717 1.1633 1.5837 IR Inten -- 4.3032 14.6138 11.3452 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 0.01 0.00 0.01 -0.02 0.01 -0.01 2 6 -0.09 -0.06 -0.05 0.01 0.00 0.01 0.02 0.01 0.01 3 6 0.04 0.02 0.03 -0.01 -0.01 -0.03 -0.04 -0.01 -0.03 4 6 -0.04 0.02 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.03 5 1 -0.19 0.34 -0.10 0.02 -0.02 0.00 0.00 -0.02 0.01 6 1 0.19 0.34 0.10 0.02 0.02 0.00 0.00 -0.02 -0.01 7 1 0.01 0.01 0.08 0.03 -0.01 0.11 0.10 -0.01 0.01 8 1 -0.01 0.01 -0.08 0.03 0.01 0.11 -0.10 -0.01 -0.01 9 6 0.01 0.06 0.02 0.01 -0.06 0.04 -0.01 -0.02 -0.03 10 1 0.20 -0.33 0.04 -0.28 0.31 -0.16 0.01 0.08 0.06 11 1 -0.21 -0.29 0.13 0.27 0.33 -0.18 0.01 0.05 0.01 12 6 -0.01 0.06 -0.02 0.01 0.06 0.04 0.01 -0.02 0.03 13 1 0.21 -0.29 -0.13 0.27 -0.33 -0.18 -0.01 0.05 -0.01 14 1 -0.20 -0.33 -0.04 -0.28 -0.31 -0.16 -0.01 0.08 -0.06 15 6 0.00 0.02 0.00 0.02 0.00 0.02 0.00 0.14 0.00 16 1 0.00 -0.14 0.00 -0.05 0.00 -0.23 0.00 -0.63 0.00 17 1 0.00 -0.14 0.00 -0.24 0.00 -0.02 0.00 -0.58 0.00 18 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 -0.03 0.01 19 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 -0.03 -0.01 20 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.03 21 1 -0.02 0.01 0.00 -0.06 0.00 0.00 0.25 -0.12 0.06 22 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.03 23 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 -0.06 49 50 51 A A A Frequencies -- 1300.1919 1327.6440 1740.6821 Red. masses -- 1.4973 1.6356 8.4059 Frc consts -- 1.4913 1.6986 15.0064 IR Inten -- 25.1093 14.6035 0.0882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 -0.04 0.58 -0.02 2 6 -0.03 0.00 -0.02 0.07 0.05 0.04 -0.04 -0.58 -0.02 3 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 0.04 0.00 4 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 -0.04 0.00 5 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 0.26 0.15 0.13 6 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 0.26 -0.15 0.13 7 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 0.21 -0.01 0.11 8 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 0.21 0.01 0.11 9 6 0.00 0.07 0.02 0.00 0.09 0.08 0.00 0.01 0.00 10 1 -0.18 -0.09 -0.32 0.00 -0.36 -0.23 0.00 -0.01 -0.01 11 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 -0.01 -0.01 12 6 0.00 -0.07 0.02 0.00 0.09 -0.08 0.00 -0.01 0.00 13 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 0.01 -0.01 14 1 -0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 17 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 0.01 0.00 21 1 0.14 0.02 -0.02 0.00 -0.07 0.03 0.00 -0.01 0.00 22 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 23 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 0.01 0.00 52 53 54 A A A Frequencies -- 2655.6642 2665.7115 2687.6813 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5309 4.5269 4.6478 IR Inten -- 20.0316 0.1376 85.2105 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 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 10 1 0.00 0.00 0.00 0.35 0.18 -0.27 0.34 0.18 -0.27 11 1 0.01 -0.01 0.01 0.42 -0.19 0.24 0.42 -0.20 0.24 12 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 13 1 0.01 0.01 0.01 -0.42 -0.19 -0.24 0.42 0.20 0.24 14 1 0.00 0.00 0.00 -0.35 0.18 0.27 0.34 -0.18 -0.27 15 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.51 0.00 0.11 0.00 0.00 0.00 0.07 0.00 -0.02 17 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 55 56 57 A A A Frequencies -- 2693.1278 2699.3624 2701.7501 Red. masses -- 1.0671 1.0553 1.0543 Frc consts -- 4.5601 4.5304 4.5344 IR Inten -- 17.4777 53.1248 37.7918 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 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 8 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 15 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 16 1 0.00 0.00 0.00 0.53 0.00 -0.15 0.62 0.00 -0.17 17 1 0.00 0.00 0.00 -0.06 0.00 0.36 -0.07 0.00 0.39 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.02 0.04 0.00 -0.01 -0.04 0.00 0.01 0.03 21 1 0.01 -0.28 -0.64 -0.01 0.21 0.48 0.01 -0.18 -0.41 22 6 0.00 0.02 -0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 23 1 -0.01 -0.28 0.64 -0.01 -0.21 0.48 0.01 0.18 -0.41 58 59 60 A A A Frequencies -- 2717.1785 2718.6180 2745.7002 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6439 4.6519 4.6721 IR Inten -- 95.0253 2.9245 28.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.01 5 1 -0.03 -0.02 -0.01 0.05 0.04 0.02 0.00 0.00 0.00 6 1 0.03 -0.02 0.01 0.05 -0.04 0.02 0.00 0.00 0.00 7 1 -0.02 0.70 -0.01 -0.02 0.69 -0.01 0.00 0.05 0.00 8 1 0.02 0.70 0.01 -0.02 -0.69 -0.01 0.00 0.05 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.03 10 1 -0.03 -0.01 0.02 0.04 0.02 -0.03 0.40 0.18 -0.28 11 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.40 0.16 -0.20 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.03 13 1 -0.03 -0.01 -0.01 -0.04 -0.02 -0.02 0.40 0.16 0.20 14 1 0.03 -0.01 -0.02 0.04 -0.02 -0.03 -0.40 0.18 0.28 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.02 0.05 0.00 -0.04 -0.09 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 1 0.00 0.02 -0.05 0.00 0.04 -0.09 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2746.0890 2764.8729 2777.5290 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6432 4.8267 4.9294 IR Inten -- 41.9203 96.0603 89.2468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.04 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.04 0.02 -0.04 0.04 -0.02 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.03 -0.02 -0.01 0.51 0.42 0.25 0.50 0.42 0.25 6 1 -0.03 0.02 -0.01 -0.51 0.42 -0.25 0.50 -0.42 0.25 7 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 8 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 0.07 0.00 9 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.40 0.18 -0.28 0.00 0.00 0.00 0.02 0.01 -0.01 11 1 -0.39 0.16 -0.20 0.00 0.00 0.00 -0.02 0.01 -0.01 12 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.39 -0.16 -0.20 0.00 0.00 0.00 -0.02 -0.01 -0.01 14 1 0.40 -0.18 -0.28 0.00 0.00 0.00 0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.674391523.039101667.61401 X 0.99996 0.00000 0.00871 Y 0.00000 1.00000 0.00000 Z -0.00871 0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05194 Rotational constants (GHZ): 1.99491 1.18496 1.08223 Zero-point vibrational energy 484669.7 (Joules/Mol) 115.83883 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.47 224.42 325.78 332.01 478.66 (Kelvin) 502.76 534.86 657.78 768.99 820.81 895.28 994.34 1077.47 1141.95 1189.69 1287.79 1305.41 1329.83 1374.76 1388.83 1394.47 1427.42 1431.31 1490.23 1509.27 1520.07 1547.10 1561.51 1568.27 1573.01 1606.83 1626.21 1634.85 1647.97 1671.52 1719.07 1741.71 1745.39 1752.89 1770.83 1785.97 1816.84 1821.17 1847.20 1852.83 1856.59 1863.84 1868.39 1870.68 1910.18 2504.45 3820.90 3835.36 3866.97 3874.81 3883.78 3887.21 3909.41 3911.48 3950.45 3951.00 3978.03 3996.24 Zero-point correction= 0.184601 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151648 Sum of electronic and zero-point Energies= 0.070929 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080192 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.059 35.038 88.849 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.077 18.661 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.598 Vibration 3 0.650 1.801 1.907 Vibration 4 0.652 1.794 1.873 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.073 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176554D-69 -69.753121 -160.612498 Total V=0 0.143624D+16 15.157228 34.900808 Vib (Bot) 0.441371D-83 -83.355197 -191.932433 Vib (Bot) 1 0.197399D+01 0.295345 0.680056 Vib (Bot) 2 0.129766D+01 0.113161 0.260564 Vib (Bot) 3 0.871193D+00 -0.059885 -0.137891 Vib (Bot) 4 0.853251D+00 -0.068923 -0.158702 Vib (Bot) 5 0.560704D+00 -0.251266 -0.578562 Vib (Bot) 6 0.528187D+00 -0.277212 -0.638305 Vib (Bot) 7 0.489157D+00 -0.310552 -0.715072 Vib (Bot) 8 0.372906D+00 -0.428401 -0.986429 Vib (Bot) 9 0.297978D+00 -0.525816 -1.210736 Vib (Bot) 10 0.269647D+00 -0.569204 -1.310641 Vib (V=0) 0.359049D+02 1.555153 3.580872 Vib (V=0) 1 0.253633D+01 0.404205 0.930717 Vib (V=0) 2 0.189066D+01 0.276613 0.636924 Vib (V=0) 3 0.150448D+01 0.177386 0.408447 Vib (V=0) 4 0.148896D+01 0.172882 0.398076 Vib (V=0) 5 0.125126D+01 0.097347 0.224150 Vib (V=0) 6 0.122731D+01 0.088955 0.204826 Vib (V=0) 7 0.119948D+01 0.078994 0.181889 Vib (V=0) 8 0.112375D+01 0.050668 0.116668 Vib (V=0) 9 0.108206D+01 0.034250 0.078864 Vib (V=0) 10 0.106808D+01 0.028602 0.065858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542620D+06 5.734496 13.204165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001693 -0.000005411 0.000003361 2 6 -0.000001205 0.000004970 0.000003521 3 6 -0.000009699 0.000001969 -0.000003650 4 6 -0.000009324 -0.000001409 -0.000003417 5 1 -0.000000281 0.000000258 -0.000000023 6 1 -0.000000512 0.000000151 -0.000000140 7 1 0.000000185 0.000000184 -0.000000751 8 1 0.000000125 -0.000000661 -0.000000807 9 6 -0.000010638 0.000000346 0.000005906 10 1 0.000001170 0.000001009 -0.000001201 11 1 -0.000000494 -0.000002826 0.000004197 12 6 -0.000010321 -0.000000313 0.000005981 13 1 -0.000000455 0.000002826 0.000004181 14 1 0.000001023 -0.000001034 -0.000001212 15 6 0.000101513 -0.000000099 0.000059671 16 1 -0.000029948 0.000000008 0.000027228 17 1 0.000017335 0.000000004 -0.000025769 18 8 0.000017055 -0.000034966 -0.000013320 19 8 0.000017701 0.000035176 -0.000013032 20 6 -0.000037853 -0.000029575 -0.000033522 21 1 -0.000002437 0.000004941 0.000008298 22 6 -0.000038790 0.000029440 -0.000033904 23 1 -0.000002457 -0.000004986 0.000008406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101513 RMS 0.000020028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062765 RMS 0.000012320 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 --- 0.00304 0.00343 0.00345 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03035 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04838 0.05031 0.05661 Eigenvalues --- 0.05791 0.06187 0.06268 0.06546 0.06943 Eigenvalues --- 0.07120 0.07349 0.07769 0.07934 0.08607 Eigenvalues --- 0.09083 0.09306 0.09598 0.09655 0.10127 Eigenvalues --- 0.14223 0.16040 0.18337 0.22464 0.23195 Eigenvalues --- 0.23601 0.24378 0.25007 0.25116 0.25241 Eigenvalues --- 0.25360 0.25401 0.25567 0.25906 0.26704 Eigenvalues --- 0.27437 0.28126 0.29572 0.29838 0.30208 Eigenvalues --- 0.30688 0.31721 0.33280 0.33303 0.34927 Eigenvalues --- 0.41824 0.46301 0.64360 Angle between quadratic step and forces= 66.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010998 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R2 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R3 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.86812 0.00000 0.00000 0.00001 0.00001 2.86813 R5 2.03745 0.00000 0.00000 0.00000 0.00000 2.03745 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R8 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93040 0.00001 0.00000 0.00001 0.00001 2.93041 R11 2.93618 0.00002 0.00000 0.00001 0.00001 2.93619 R12 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R13 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R14 2.91803 0.00001 0.00000 0.00000 0.00000 2.91803 R15 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R16 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R17 2.07777 -0.00004 0.00000 -0.00018 -0.00018 2.07759 R18 2.07711 -0.00003 0.00000 -0.00013 -0.00013 2.07698 R19 2.71839 0.00006 0.00000 0.00014 0.00014 2.71853 R20 2.71839 0.00006 0.00000 0.00014 0.00014 2.71853 R21 2.72829 0.00006 0.00000 0.00012 0.00012 2.72841 R22 2.72828 0.00006 0.00000 0.00013 0.00013 2.72841 R23 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 R24 2.94320 0.00003 0.00000 0.00007 0.00007 2.94328 R25 2.09159 -0.00001 0.00000 -0.00005 -0.00005 2.09154 A1 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08003 0.00000 0.00000 0.00001 0.00001 2.08004 A4 1.99982 0.00000 0.00000 0.00000 0.00000 1.99982 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08003 0.00000 0.00000 0.00000 0.00000 2.08004 A7 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A8 1.87395 -0.00001 0.00000 -0.00006 -0.00006 1.87389 A9 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A10 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A11 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A12 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A13 1.97472 0.00000 0.00000 0.00000 0.00000 1.97472 A14 1.87395 -0.00001 0.00000 -0.00007 -0.00007 1.87389 A15 1.84543 0.00000 0.00000 -0.00002 -0.00002 1.84541 A16 1.93128 0.00000 0.00000 0.00000 0.00000 1.93128 A17 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A18 1.90732 0.00001 0.00000 0.00010 0.00010 1.90742 A19 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A20 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A21 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A22 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85901 A23 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A24 1.93615 0.00000 0.00000 0.00002 0.00002 1.93618 A25 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A26 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A27 1.91162 0.00000 0.00000 -0.00002 -0.00002 1.91160 A28 1.93615 0.00000 0.00000 0.00003 0.00003 1.93618 A29 1.92927 0.00000 0.00000 -0.00002 -0.00002 1.92925 A30 1.85904 0.00000 0.00000 -0.00002 -0.00002 1.85901 A31 2.01672 -0.00002 0.00000 -0.00014 -0.00014 2.01658 A32 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A33 1.87344 0.00002 0.00000 0.00009 0.00009 1.87353 A34 1.91190 0.00001 0.00000 0.00006 0.00006 1.91196 A35 1.91190 0.00001 0.00000 0.00006 0.00006 1.91196 A36 1.87074 -0.00004 0.00000 -0.00016 -0.00016 1.87058 A37 1.91061 0.00002 0.00000 0.00004 0.00004 1.91066 A38 1.91062 0.00002 0.00000 0.00004 0.00004 1.91066 A39 1.95071 0.00002 0.00000 0.00014 0.00014 1.95086 A40 1.95101 0.00000 0.00000 -0.00002 -0.00002 1.95099 A41 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A42 1.81458 0.00000 0.00000 -0.00005 -0.00005 1.81452 A43 1.83642 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A44 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 A45 1.95071 0.00002 0.00000 0.00014 0.00014 1.95086 A46 1.91454 -0.00001 0.00000 -0.00001 -0.00001 1.91452 A47 1.95101 0.00000 0.00000 -0.00002 -0.00002 1.95099 A48 1.83642 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A49 1.81458 0.00000 0.00000 -0.00005 -0.00005 1.81452 A50 1.99175 0.00000 0.00000 -0.00002 -0.00002 1.99173 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12519 0.00000 0.00000 0.00001 0.00001 -3.12518 D3 3.12519 0.00000 0.00000 -0.00001 -0.00001 3.12518 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13983 0.00000 0.00000 0.00000 0.00000 3.13984 D6 1.00380 0.00000 0.00000 0.00005 0.00005 1.00385 D7 -1.03106 -0.00001 0.00000 -0.00003 -0.00003 -1.03109 D8 0.01340 0.00000 0.00000 0.00001 0.00001 0.01341 D9 -2.12264 0.00000 0.00000 0.00006 0.00006 -2.12258 D10 2.12569 0.00000 0.00000 -0.00002 -0.00002 2.12567 D11 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D12 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D13 1.03106 0.00001 0.00000 0.00003 0.00003 1.03109 D14 -0.01340 0.00000 0.00000 -0.00001 -0.00001 -0.01341 D15 2.12264 0.00000 0.00000 -0.00006 -0.00006 2.12258 D16 -2.12569 0.00000 0.00000 0.00002 0.00002 -2.12567 D17 0.95495 0.00000 0.00000 0.00004 0.00004 0.95500 D18 3.08420 0.00000 0.00000 0.00010 0.00010 3.08430 D19 -1.16880 0.00000 0.00000 0.00008 0.00008 -1.16872 D20 3.11773 0.00000 0.00000 0.00001 0.00001 3.11773 D21 -1.03621 0.00000 0.00000 0.00006 0.00006 -1.03615 D22 0.99398 0.00000 0.00000 0.00004 0.00004 0.99401 D23 -1.03881 0.00000 0.00000 0.00005 0.00005 -1.03876 D24 1.09045 0.00000 0.00000 0.00010 0.00010 1.09055 D25 3.12063 0.00000 0.00000 0.00008 0.00008 3.12071 D26 -3.00648 0.00000 0.00000 -0.00006 -0.00006 -3.00653 D27 -0.97655 0.00000 0.00000 -0.00002 -0.00002 -0.97657 D28 1.25089 0.00000 0.00000 -0.00007 -0.00007 1.25082 D29 1.13433 0.00000 0.00000 -0.00004 -0.00004 1.13429 D30 -3.11893 0.00000 0.00000 0.00000 0.00000 -3.11893 D31 -0.89149 0.00000 0.00000 -0.00005 -0.00005 -0.89154 D32 -0.99434 0.00000 0.00000 -0.00009 -0.00009 -0.99443 D33 1.03559 0.00000 0.00000 -0.00005 -0.00005 1.03553 D34 -3.02016 -0.00001 0.00000 -0.00010 -0.00010 -3.02026 D35 1.16880 0.00000 0.00000 -0.00008 -0.00008 1.16872 D36 -3.08420 0.00000 0.00000 -0.00010 -0.00010 -3.08430 D37 -0.95495 0.00000 0.00000 -0.00005 -0.00005 -0.95500 D38 -0.99398 0.00000 0.00000 -0.00004 -0.00004 -0.99401 D39 1.03621 0.00000 0.00000 -0.00006 -0.00006 1.03615 D40 -3.11773 0.00000 0.00000 -0.00001 -0.00001 -3.11773 D41 -3.12063 0.00000 0.00000 -0.00008 -0.00008 -3.12071 D42 -1.09045 0.00000 0.00000 -0.00010 -0.00010 -1.09055 D43 1.03881 0.00000 0.00000 -0.00005 -0.00005 1.03876 D44 3.00647 0.00000 0.00000 0.00006 0.00006 3.00653 D45 -1.25089 0.00000 0.00000 0.00007 0.00007 -1.25082 D46 0.97655 0.00000 0.00000 0.00002 0.00002 0.97657 D47 -1.13433 0.00000 0.00000 0.00004 0.00004 -1.13429 D48 0.89149 0.00000 0.00000 0.00005 0.00005 0.89154 D49 3.11893 0.00000 0.00000 0.00000 0.00000 3.11893 D50 0.99434 0.00000 0.00000 0.00010 0.00010 0.99443 D51 3.02016 0.00001 0.00000 0.00011 0.00011 3.02026 D52 -1.03559 0.00000 0.00000 0.00005 0.00005 -1.03553 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.11179 0.00000 0.00000 -0.00006 -0.00006 -2.11184 D55 2.11320 0.00000 0.00000 -0.00004 -0.00004 2.11317 D56 -2.11320 0.00000 0.00000 0.00004 0.00004 -2.11317 D57 2.05820 0.00000 0.00000 -0.00002 -0.00002 2.05817 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.11179 0.00000 0.00000 0.00006 0.00006 2.11184 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.05820 0.00000 0.00000 0.00002 0.00002 -2.05817 D62 -2.33026 0.00000 0.00000 -0.00042 -0.00042 -2.33068 D63 1.75071 0.00000 0.00000 -0.00034 -0.00034 1.75037 D64 -0.32228 0.00001 0.00000 -0.00035 -0.00035 -0.32263 D65 2.33027 0.00000 0.00000 0.00042 0.00042 2.33068 D66 -1.75071 0.00000 0.00000 0.00034 0.00034 -1.75037 D67 0.32228 -0.00001 0.00000 0.00035 0.00035 0.32263 D68 -1.88076 0.00000 0.00000 0.00019 0.00019 -1.88057 D69 2.29515 0.00000 0.00000 0.00017 0.00017 2.29532 D70 0.19607 0.00000 0.00000 0.00023 0.00023 0.19630 D71 1.88076 0.00000 0.00000 -0.00018 -0.00018 1.88057 D72 -0.19607 0.00000 0.00000 -0.00023 -0.00023 -0.19630 D73 -2.29516 0.00000 0.00000 -0.00017 -0.00017 -2.29532 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.10085 0.00001 0.00000 0.00015 0.00015 2.10100 D76 -2.20451 0.00001 0.00000 0.00005 0.00005 -2.20446 D77 -2.10085 -0.00001 0.00000 -0.00015 -0.00015 -2.10100 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 1.97782 -0.00001 0.00000 -0.00009 -0.00009 1.97773 D80 2.20452 -0.00001 0.00000 -0.00005 -0.00005 2.20446 D81 -1.97782 0.00001 0.00000 0.00009 0.00009 -1.97773 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.906056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5177 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0782 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5177 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1071 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5507 -DE/DX = 0.0 ! ! R8 R(3,22) 1.5538 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5507 -DE/DX = 0.0 ! ! R11 R(4,20) 1.5538 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1048 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5442 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1048 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1036 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0995 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0992 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4385 -DE/DX = 0.0001 ! ! R20 R(15,19) 1.4385 -DE/DX = 0.0001 ! ! R21 R(18,20) 1.4437 -DE/DX = 0.0001 ! ! R22 R(19,22) 1.4437 -DE/DX = 0.0001 ! ! R23 R(20,21) 1.1068 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5575 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1068 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5811 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.2354 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.177 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5811 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.2354 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.1771 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.1432 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.3695 -DE/DX = 0.0 ! ! A9 A(2,3,22) 105.7354 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.654 -DE/DX = 0.0 ! ! A11 A(7,3,22) 110.4622 -DE/DX = 0.0 ! ! A12 A(12,3,22) 109.2812 -DE/DX = 0.0 ! ! A13 A(1,4,8) 113.1432 -DE/DX = 0.0 ! ! A14 A(1,4,9) 107.3695 -DE/DX = 0.0 ! ! A15 A(1,4,20) 105.7354 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.654 -DE/DX = 0.0 ! ! A17 A(8,4,20) 110.4622 -DE/DX = 0.0 ! ! A18 A(9,4,20) 109.2812 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.5279 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.2576 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.9969 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.515 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.5387 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.9334 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9969 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.2576 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5279 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9334 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.5388 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5149 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.5495 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.3403 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.3403 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5437 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5437 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.1854 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.4702 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.4702 -DE/DX = 0.0 ! ! A39 A(4,20,18) 111.7676 -DE/DX = 0.0 ! ! A40 A(4,20,21) 111.7848 -DE/DX = 0.0 ! ! A41 A(4,20,22) 109.6949 -DE/DX = 0.0 ! ! A42 A(18,20,21) 103.9675 -DE/DX = 0.0 ! ! A43 A(18,20,22) 105.2192 -DE/DX = 0.0 ! ! A44 A(21,20,22) 114.119 -DE/DX = 0.0 ! ! A45 A(3,22,19) 111.7676 -DE/DX = 0.0 ! ! A46 A(3,22,20) 109.6948 -DE/DX = 0.0 ! ! A47 A(3,22,23) 111.7847 -DE/DX = 0.0 ! ! A48 A(19,22,20) 105.2192 -DE/DX = 0.0 ! ! A49 A(19,22,23) 103.9675 -DE/DX = 0.0 ! ! A50 A(20,22,23) 114.119 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.06 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.06 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.8993 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 57.5134 -DE/DX = 0.0 ! ! D7 D(2,1,4,20) -59.0754 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.7677 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) -121.6182 -DE/DX = 0.0 ! ! D10 D(5,1,4,20) 121.793 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.8993 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -57.5134 -DE/DX = 0.0 ! ! D13 D(1,2,3,22) 59.0754 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -0.7677 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) 121.6182 -DE/DX = 0.0 ! ! D16 D(6,2,3,22) -121.793 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) 54.7147 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 176.7118 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -66.9672 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 178.6325 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -59.3703 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 56.9506 -DE/DX = 0.0 ! ! D23 D(22,3,12,9) -59.5192 -DE/DX = 0.0 ! ! D24 D(22,3,12,13) 62.4779 -DE/DX = 0.0 ! ! D25 D(22,3,12,14) 178.7989 -DE/DX = 0.0 ! ! D26 D(2,3,22,19) -172.2584 -DE/DX = 0.0 ! ! D27 D(2,3,22,20) -55.9523 -DE/DX = 0.0 ! ! D28 D(2,3,22,23) 71.6706 -DE/DX = 0.0 ! ! D29 D(7,3,22,19) 64.9923 -DE/DX = 0.0 ! ! D30 D(7,3,22,20) -178.7015 -DE/DX = 0.0 ! ! D31 D(7,3,22,23) -51.0787 -DE/DX = 0.0 ! ! D32 D(12,3,22,19) -56.9714 -DE/DX = 0.0 ! ! D33 D(12,3,22,20) 59.3347 -DE/DX = 0.0 ! ! D34 D(12,3,22,23) -173.0425 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 66.9672 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -176.7118 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) -54.7146 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -56.9507 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 59.3703 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -178.6325 -DE/DX = 0.0 ! ! D41 D(20,4,9,10) -178.7989 -DE/DX = 0.0 ! ! D42 D(20,4,9,11) -62.4779 -DE/DX = 0.0 ! ! D43 D(20,4,9,12) 59.5193 -DE/DX = 0.0 ! ! D44 D(1,4,20,18) 172.2583 -DE/DX = 0.0 ! ! D45 D(1,4,20,21) -71.6707 -DE/DX = 0.0 ! ! D46 D(1,4,20,22) 55.9522 -DE/DX = 0.0 ! ! D47 D(8,4,20,18) -64.9923 -DE/DX = 0.0 ! ! D48 D(8,4,20,21) 51.0787 -DE/DX = 0.0 ! ! D49 D(8,4,20,22) 178.7016 -DE/DX = 0.0 ! ! D50 D(9,4,20,18) 56.9714 -DE/DX = 0.0 ! ! D51 D(9,4,20,21) 173.0424 -DE/DX = 0.0 ! ! D52 D(9,4,20,22) -59.3347 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.9965 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 121.0776 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -121.0776 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 117.926 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0001 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 120.9965 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -117.9259 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -133.5143 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 100.3085 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -18.4652 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 133.5144 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -100.3084 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 18.4652 -DE/DX = 0.0 ! ! D68 D(15,18,20,4) -107.7595 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 131.5027 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.2341 -DE/DX = 0.0 ! ! D71 D(15,19,22,3) 107.7594 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.2341 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -131.5027 -DE/DX = 0.0 ! ! D74 D(4,20,22,3) 0.0 -DE/DX = 0.0 ! ! D75 D(4,20,22,19) 120.3701 -DE/DX = 0.0 ! ! D76 D(4,20,22,23) -126.3093 -DE/DX = 0.0 ! ! D77 D(18,20,22,3) -120.3701 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 113.3206 -DE/DX = 0.0 ! ! D80 D(21,20,22,3) 126.3094 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -113.3205 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C9H12O2|LLT15|17-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.021304,-0.671017,-0.658968|C,-2.021304,0.67 1019,-0.658967|C,-0.792995,1.302371,-0.029521|C,-0.792996,-1.302371,-0 .029523|H,-2.801651,-1.308329,-1.042825|H,-2.801651,1.30833,-1.042823| H,-0.818535,2.409157,-0.040598|H,-0.818536,-2.409156,-0.040601|C,-0.69 3404,-0.772079,1.424281|H,-1.539995,-1.159267,2.016991|H,0.225362,-1.1 66801,1.893984|C,-0.693404,0.772077,1.424282|H,0.225362,1.166798,1.893 986|H,-1.539994,1.159265,2.016993|C,2.294481,0.,0.336393|H,3.34953,0., 0.026895|H,2.118738,0.,1.421411|O,1.675244,-1.157739,-0.251396|O,1.675 244,1.157739,-0.251396|C,0.417634,-0.778737,-0.850713|H,0.455703,-1.23 102,-1.86019|C,0.417635,0.778738,-0.850712|H,0.455703,1.231022,-1.8601 89||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=3.045e-010|R MSF=2.003e-005|ZeroPoint=0.1846009|Thermal=0.192919|Dipole=-0.6302597, 0.0000006,0.1637599|DipoleDeriv=-0.1838522,-0.0946677,0.0225557,-0.175 4549,-0.196984,-0.0810415,0.0512013,-0.1259855,-0.2024608,-0.1838528,0 .0946677,0.0225555,0.1754547,-0.1969837,0.0810413,0.0512011,0.1259854, -0.2024609,-0.1252638,0.0440598,-0.0458205,0.0178773,-0.2192629,0.0092 142,-0.0401978,0.0228837,-0.0310527,-0.1252639,-0.0440594,-0.0458209,- 0.017877,-0.2192632,-0.0092143,-0.0401986,-0.0228838,-0.0310536,0.1832 033,0.1155941,0.0096072,0.0846533,0.1609865,0.0400297,0.0071577,0.0580 493,0.1623301,0.1832033,-0.1155942,0.0096071,-0.0846533,0.1609863,-0.0 400297,0.0071577,-0.0580493,0.1623299,0.0716379,0.0211134,0.0026276,-0 .022235,0.2254138,-0.0050876,0.0021492,0.0139709,0.0754649,0.0716379,- 0.0211134,0.0026276,0.022235,0.225414,0.0050879,0.0021492,-0.0139708,0 .0754649,-0.3234179,0.0457749,0.0202755,0.0123327,-0.1793343,0.113241, 0.0213086,0.1189062,-0.2609943,0.1479093,0.0130827,-0.0302018,0.020424 ,0.1038829,-0.035179,-0.0133429,-0.0383435,0.1305794,0.1535217,-0.0218 873,0.0176351,-0.0249314,0.1147362,-0.0414933,-0.0076269,-0.0204064,0. 1286195,-0.3234181,-0.0457749,0.0202752,-0.0123324,-0.1793343,-0.11324 09,0.0213084,-0.1189062,-0.2609953,0.1535214,0.0218871,0.0176349,0.024 9313,0.1147361,0.0414932,-0.0076269,0.0204063,0.1286196,0.1479093,-0.0 130826,-0.0302017,-0.020424,0.1038828,0.0351791,-0.0133429,0.0383435,0 .1305796,0.2676226,-0.0000002,0.19263,0.0000007,0.8220719,0.0000003,0. 2993417,0.,0.3440104,0.2104648,0.,-0.0186973,0.,0.0544549,0.,-0.076031 1,0.,0.0485456,0.0342572,0.,-0.0205538,0.,-0.0283515,0.,0.0131538,0.,0 .1191045,-0.8774051,-0.1195181,-0.1489504,-0.0781791,-0.5785764,-0.057 8011,-0.2950407,-0.0366796,-0.4860402,-0.8774044,0.1195186,-0.1489498, 0.0781784,-0.5785763,0.0578009,-0.2950403,0.0366795,-0.4860392,0.69338 27,-0.0499423,0.0894882,-0.0915745,0.0414325,-0.1409416,0.1631729,-0.1 526911,0.0552852,0.0040954,-0.0164374,-0.0139257,-0.0139875,0.1035886, 0.0726365,-0.0070033,0.0699725,0.1724405,0.6933826,0.0499418,0.0894872 ,0.0915742,0.0414324,0.1409415,0.1631717,0.1526914,0.0552845,0.0040955 ,0.0164375,-0.0139255,0.0139877,0.103589,-0.0726366,-0.0070032,-0.0699 725,0.1724404|Polar=71.1869587,-0.0000028,75.8830902,6.2631962,0.00001 27,53.3269344|HyperPolar=-52.2025412,-0.0000933,-12.8524517,0.0001424, -5.0393339,-0.0000218,-5.6156303,-6.0974398,-0.0000055,-9.4470024|PG=C 01 [X(C9H12O2)]|NImag=0||0.43163553,0.03310549,0.84420043,0.13739313,0 .01580726,0.22576178,-0.06350843,0.01173273,-0.00270180,0.43163554,-0. 01173272,-0.57996513,-0.00617596,-0.03310630,0.84420012,-0.00270182,0. 00617520,-0.05907046,0.13739311,-0.01580667,0.22576165,-0.00595585,-0. 03155159,-0.00620362,-0.15688790,-0.03934903,-0.04913137,0.43854110,-0 .03080085,-0.03634278,-0.01533265,-0.05937889,-0.08277607,-0.03025162, 0.02033887,0.51393779,-0.00600071,-0.01734010,0.00333977,-0.04983295,- 0.02002988,-0.08150103,0.01451369,0.01132294,0.43283275,-0.15688816,0. 03934938,-0.04913150,-0.00595582,0.03155156,-0.00620355,-0.00198282,-0 .00017529,0.00008331,0.43854135,0.05937926,-0.08277632,0.03025178,0.03 080084,-0.03634285,0.01533259,0.00017528,-0.01299207,0.00031168,-0.020 33906,0.51393850,-0.04983308,0.02003004,-0.08150103,-0.00600065,0.0173 4002,0.00333982,0.00008331,-0.00031170,-0.00332683,0.01451383,-0.01132 318,0.43283225,-0.13537481,-0.08225227,-0.04615049,0.00033745,-0.00969 224,-0.00293583,0.00169160,0.00016374,-0.00298405,-0.02454991,-0.00647 746,-0.01606652,0.16003916,-0.08144390,-0.10034413,-0.03974329,-0.0231 8775,-0.03256620,-0.01165477,-0.00007628,-0.00272629,0.00013369,0.0056 3777,0.00572734,0.00222129,0.09709706,0.13078548,-0.04637207,-0.040421 36,-0.06391905,-0.00246296,-0.00484588,0.00426477,-0.00337493,0.000093 57,0.00638885,-0.01661611,-0.00311915,-0.00013531,0.06786220,0.0476436 7,0.05601109,0.00033744,0.00969230,-0.00293583,-0.13537517,0.08225256, -0.04615062,-0.02454986,0.00647749,-0.01606647,0.00169160,-0.00016374, -0.00298405,0.00034497,0.00015786,0.00110105,0.16003948,0.02318780,-0. 03256632,0.01165474,0.08144422,-0.10034415,0.03974335,-0.00563777,0.00 572734,-0.00222129,0.00007629,-0.00272629,-0.00013370,-0.00015786,-0.0 0055867,-0.00006489,-0.09709744,0.13078561,-0.00246294,0.00484586,0.00 426481,-0.04637220,0.04042140,-0.06391889,-0.01661608,0.00311916,-0.00 013531,-0.00337493,-0.00009358,0.00638886,0.00110105,0.00006489,-0.001 33264,0.06786229,-0.04764369,0.05601088,-0.00224485,-0.00101767,-0.001 25360,-0.00543433,-0.02476215,-0.00486383,-0.03475069,0.00545176,-0.00 021673,-0.00000523,-0.00011391,-0.00001360,0.00001138,-0.00044557,0.00 007585,-0.00010042,-0.00064934,-0.00019677,0.04659149,-0.00072040,-0.0 0024697,-0.00030298,-0.01159018,-0.02023547,-0.00594451,0.00357692,-0. 21023875,0.00124840,0.00004293,0.00021526,0.00003313,-0.00011418,-0.00 018823,-0.00007405,-0.00018216,0.00051101,-0.00009535,-0.00549722,0.26 574268,-0.00135322,-0.00051210,-0.00017194,-0.00445759,-0.01250401,0.0 0075771,-0.00047997,0.00239724,-0.03363950,0.00006213,-0.00006009,-0.0 0004213,0.00002659,-0.00022986,-0.00003635,-0.00020325,-0.00032963,0.0 0016839,-0.00007754,-0.00199419,0.04851669,-0.00543431,0.02476219,-0.0 0486379,-0.00224485,0.00101767,-0.00125360,-0.00000523,0.00011391,-0.0 0001360,-0.03475055,-0.00545180,-0.00021674,-0.00010043,0.00064934,-0. 00019677,0.00001138,0.00044557,0.00007585,-0.00002445,0.00001604,0.000 00610,0.04659136,0.01159018,-0.02023553,0.00594449,0.00072040,-0.00024 697,0.00030298,-0.00004293,0.00021526,-0.00003313,-0.00357694,-0.21023 930,-0.00124857,0.00018216,0.00051101,0.00009535,0.00011418,-0.0001882 3,0.00007405,-0.00001604,-0.00004475,-0.00001484,0.00549728,0.26574329 ,-0.00445757,0.01250400,0.00075773,-0.00135322,0.00051210,-0.00017194, 0.00006213,0.00006009,-0.00004213,-0.00047998,-0.00239744,-0.03363934, -0.00020325,0.00032964,0.00016839,0.00002659,0.00022986,-0.00003635,0. 00000610,0.00001484,-0.00004463,-0.00007753,0.00199442,0.04851657,-0.0 0799568,-0.00094154,-0.02596603,-0.00123175,0.00204653,-0.00346423,0.0 0316638,0.00168786,-0.00125151,-0.05357147,-0.00387429,-0.00847269,-0. 00133683,0.00061641,0.00028920,-0.00014312,-0.00019943,0.00091876,0.00 021433,0.00001168,-0.00024659,0.00319108,-0.00138420,-0.00152154,0.428 70611,-0.00207205,0.00812655,0.00422386,0.00080569,-0.00357566,0.00260 115,0.00278089,-0.02426047,0.01989948,-0.00087422,-0.06948218,-0.03214 156,0.00077119,-0.00045392,-0.00035525,0.00004495,0.00011738,-0.000529 56,0.00006252,-0.00013202,0.00118962,-0.00228497,-0.01772899,-0.026547 73,-0.00282510,0.44602019,-0.02233632,0.00346740,-0.02951388,-0.003433 82,0.00104910,-0.00284156,0.00015097,0.02757756,-0.00594557,-0.0043477 6,-0.04074884,-0.15605462,-0.00023563,0.00048470,-0.00054350,0.0001146 5,-0.00013823,0.00024379,-0.00025399,0.00070209,-0.00273339,-0.0011529 2,-0.01410654,-0.01029818,0.00101071,-0.01734054,0.44518502,0.00012086 ,-0.00013541,-0.00017374,-0.00010091,0.00007789,-0.00002904,0.00000520 ,0.00027723,-0.00006274,0.00060420,0.00070872,0.00822351,0.00006644,0. 00004820,-0.00010236,0.00002910,0.00000367,-0.00004007,0.00000930,-0.0 0003879,-0.00005327,0.00014879,0.00033695,0.00015975,-0.14213571,-0.04 893971,0.07525325,0.16689789,0.00024578,-0.00013055,0.00059458,0.00005 975,0.00010229,-0.00007180,-0.00015428,-0.00165150,-0.00013084,0.00390 987,0.00441814,-0.00415700,0.00005213,0.00006867,0.00002565,0.00001973 ,-0.00001580,0.00003537,0.00002588,-0.00009734,0.00024713,0.00029136,0 .00012507,-0.00067496,-0.04726294,-0.05434497,0.03278637,0.06064942,0. 07518943,-0.00006483,0.00022298,-0.00115407,0.00015982,0.00013006,0.00 007214,-0.00015408,-0.00005929,-0.00026792,0.02037617,0.00216458,-0.03 088177,0.00005038,-0.00007634,-0.00011168,-0.00006972,0.00004998,-0.00 008821,0.00000727,0.00005802,0.00005249,0.00034308,-0.00042255,-0.0003 4791,0.07274460,0.03338923,-0.08392206,-0.09367413,-0.03991857,0.11178 769,-0.00009450,0.00004399,-0.00013070,0.00000228,-0.00012831,0.000081 54,-0.00001027,-0.00027154,0.00005230,-0.00412495,-0.00032935,-0.01243 078,-0.00000427,-0.00001671,-0.00006052,-0.00003597,0.00001907,-0.0000 4050,0.00001633,0.00004690,0.00007596,0.00003454,-0.00038189,-0.000227 99,-0.15893308,0.05343368,-0.06380760,-0.02527636,0.00373036,-0.003420 41,0.18959972,0.00004684,-0.00030036,-0.00107551,-0.00001254,0.0001572 9,-0.00012815,0.00005778,-0.00163132,-0.00014609,-0.00450153,0.0044678 1,-0.00359249,-0.00007708,0.00010443,0.00005944,0.00000433,-0.00003712 ,0.00010513,0.00000292,-0.00010324,0.00025159,-0.00037462,0.00011781,- 0.00061234,0.05212459,-0.05502235,0.02644405,-0.00379062,0.00473972,-0 .00107336,-0.06550193,0.07569129,-0.00005978,-0.00100528,-0.00270266,0 .00011274,0.00024161,-0.00005061,-0.00010525,-0.00014145,-0.00045250,- 0.02425650,0.00216031,-0.02684257,-0.00029586,0.00011014,0.00006816,-0 .00005041,-0.00001784,0.00018873,0.00000545,0.00003376,0.00002826,-0.0 0039807,-0.00040998,-0.00032897,-0.06223835,0.02696832,-0.06426614,0.0 0777505,-0.00151079,0.00573586,0.08207573,-0.03221698,0.08732259,-0.00 123175,-0.00204653,-0.00346424,-0.00799568,0.00094159,-0.02596603,-0.0 5357146,0.00387430,-0.00847265,0.00316637,-0.00168787,-0.00125152,-0.0 0014312,0.00019943,0.00091876,-0.00133683,-0.00061641,0.00028920,0.003 19107,0.00138419,-0.00152152,0.00021433,-0.00001168,-0.00024659,-0.058 86172,0.00013356,0.00007228,-0.00119343,-0.02107225,0.00383038,-0.0019 1999,0.02258431,-0.00335181,0.42870595,-0.00080569,-0.00357565,-0.0026 0115,0.00207208,0.00812656,-0.00422379,0.00087423,-0.06948233,0.032141 83,-0.00278090,-0.02426039,-0.01989950,-0.00004495,0.00011738,0.000529 56,-0.00077119,-0.00045392,0.00035525,0.00228496,-0.01772902,0.0265476 9,-0.00006252,-0.00013201,-0.00118962,-0.00013356,-0.18241369,0.003947 71,-0.00924618,-0.02574160,0.00660914,0.00993295,-0.02545543,0.0049249 9,0.00282497,0.44602019,-0.00343383,-0.00104911,-0.00284158,-0.0223363 2,-0.00346732,-0.02951390,-0.00434771,0.04074911,-0.15605489,0.0001509 5,-0.02757758,-0.00594564,0.00011465,0.00013823,0.00024379,-0.00023563 ,-0.00048470,-0.00054350,-0.00115291,0.01410650,-0.01029809,-0.0002539 9,-0.00070208,-0.00273340,0.00007228,-0.00394787,-0.05793877,0.0031158 8,0.01387872,0.00124477,-0.00258102,0.01073656,0.00204767,0.00101063,0 .01734050,0.44518552,0.00000228,0.00012831,0.00008154,-0.00009449,-0.0 0004399,-0.00013070,-0.00412494,0.00032937,-0.01243078,-0.00001027,0.0 0027154,0.00005230,-0.00003597,-0.00001907,-0.00004050,-0.00000427,0.0 0001671,-0.00006052,0.00003454,0.00038189,-0.00022798,0.00001633,-0.00 004690,0.00007596,-0.00192000,-0.00993296,-0.00258104,-0.00009189,-0.0 0015380,0.00001495,0.00096525,0.00036253,0.00010472,-0.15893304,-0.053 43354,-0.06380773,0.18959971,0.00001254,0.00015729,0.00012815,-0.00004 684,-0.00030036,0.00107552,0.00450157,0.00446781,0.00359253,-0.0000577 8,-0.00163132,0.00014609,-0.00000433,-0.00003712,-0.00010513,0.0000770 8,0.00010443,-0.00005944,0.00037462,0.00011781,0.00061234,-0.00000292, -0.00010324,-0.00025159,-0.02258432,-0.02545541,-0.01073661,-0.0001293 4,-0.00196563,0.00012275,-0.00036253,-0.00057700,-0.00020092,-0.052124 44,-0.05502221,-0.02644401,0.06550175,0.07569113,0.00011274,-0.0002416 1,-0.00005061,-0.00005978,0.00100528,-0.00270266,-0.02425650,-0.002160 25,-0.02684259,-0.00010525,0.00014144,-0.00045250,-0.00005041,0.000017 84,0.00018873,-0.00029586,-0.00011014,0.00006816,-0.00039807,0.0004099 8,-0.00032897,0.00000545,-0.00003376,0.00002826,-0.00335185,-0.0049250 4,0.00204765,-0.00000042,-0.00006674,0.00005824,0.00010472,0.00020092, 0.00064980,-0.06223845,-0.02696829,-0.06426624,0.08207587,0.03221695,0 .08732273,-0.00010091,-0.00007789,-0.00002903,0.00012086,0.00013541,-0 .00017374,0.00060420,-0.00070873,0.00822350,0.00000520,-0.00027723,-0. 00006275,0.00002910,-0.00000367,-0.00004007,0.00006644,-0.00004820,-0. 00010236,0.00014879,-0.00033695,0.00015975,0.00000930,0.00003879,-0.00 005327,-0.00119341,0.00924614,0.00311588,0.00093961,-0.00033799,-0.000 13217,-0.00009189,0.00012934,-0.00000042,-0.14213557,0.04893974,0.0752 5342,-0.02527641,0.00379062,0.00777505,0.16689778,-0.00005975,0.000102 29,0.00007180,-0.00024578,-0.00013055,-0.00059458,-0.00390990,0.004418 14,0.00415704,0.00015428,-0.00165150,0.00013084,-0.00001973,-0.0000158 0,-0.00003537,-0.00005213,0.00006867,-0.00002565,-0.00029136,0.0001250 7,0.00067496,-0.00002588,-0.00009734,-0.00024713,0.02107223,-0.0257415 6,-0.01387875,0.00033799,-0.00054934,-0.00025637,0.00015380,-0.0019656 3,0.00006674,0.04726295,-0.05434497,-0.03278644,-0.00373034,0.00473972 ,0.00151078,-0.06064940,0.07518939,0.00015982,-0.00013006,0.00007214,- 0.00006483,-0.00022298,-0.00115407,0.02037617,-0.00216454,-0.03088176, -0.00015408,0.00005928,-0.00026793,-0.00006972,-0.00004998,-0.00008821 ,0.00005038,0.00007634,-0.00011168,0.00034308,0.00042255,-0.00034790,0 .00000727,-0.00005802,0.00005249,0.00383040,-0.00660917,0.00124474,-0. 00013217,0.00025637,0.00072902,0.00001495,-0.00012275,0.00005824,0.072 74472,-0.03338930,-0.08392225,-0.00342040,0.00107335,0.00573586,-0.093 67428,0.03991865,0.11178789,-0.00045101,-0.00005530,0.00028800,-0.0004 5101,0.00005530,0.00028800,-0.00294694,-0.00069128,-0.00159514,-0.0029 4694,0.00069128,-0.00159514,-0.00003934,0.00003086,-0.00007375,-0.0000 3934,-0.00003086,-0.00007375,0.00005482,0.00001189,-0.00008979,0.00005 482,-0.00001189,-0.00008979,-0.00119666,-0.00020203,0.00013160,-0.0000 3124,0.00000492,-0.00000476,-0.00051691,-0.00034713,0.00085294,-0.0011 9666,0.00020203,0.00013160,-0.00051691,0.00034713,0.00085294,-0.000031 24,-0.00000492,-0.00000477,0.48162895,0.00034951,0.00002877,-0.0013350 7,-0.00034951,0.00002876,0.00133507,-0.00135047,-0.00188322,-0.0004420 9,0.00135047,-0.00188322,0.00044209,0.00031205,-0.00012417,0.00025072, -0.00031205,-0.00012417,-0.00025072,0.00060237,-0.00024919,-0.00004750 ,-0.00060237,-0.00024919,0.00004750,0.00070581,-0.00018002,0.00026476, -0.00014879,-0.00002822,-0.00006582,-0.00110402,0.00015485,0.00085365, -0.00070581,-0.00018002,-0.00026476,0.00110402,0.00015485,-0.00085365, 0.00014879,-0.00002822,0.00006582,-0.00000005,0.36737660,0.00026359,0. 00047135,-0.00048471,0.00026359,-0.00047135,-0.00048471,0.00226990,0.0 0056900,0.00079052,0.00226989,-0.00056900,0.00079051,-0.00013145,-0.00 011191,0.00011381,-0.00013145,0.00011191,0.00011381,0.00006949,0.00023 375,-0.00006476,0.00006949,-0.00023375,-0.00006476,-0.00017085,0.00029 396,-0.00014338,-0.00000759,-0.00001362,0.00005643,0.00151379,0.000593 85,-0.00032575,-0.00017085,-0.00029396,-0.00014338,0.00151379,-0.00059 385,-0.00032575,-0.00000759,0.00001362,0.00005643,0.04154235,-0.000000 04,0.43167234,-0.00002777,0.00007579,0.00000459,-0.00002777,-0.0000757 9,0.00000459,-0.00021523,-0.00013349,-0.00010395,-0.00021523,0.0001334 9,-0.00010395,-0.00003453,-0.00002820,-0.00000396,-0.00003453,0.000028 20,-0.00000396,0.00001237,0.00005108,-0.00001159,0.00001237,-0.0000510 8,-0.00001159,0.00016568,0.00004828,-0.00007822,-0.00001912,-0.0000235 3,0.00001911,-0.00009714,-0.00005277,0.00007216,0.00016568,-0.00004828 ,-0.00007822,-0.00009714,0.00005277,0.00007216,-0.00001912,0.00002353, 0.00001911,-0.19027458,0.,0.05041719,0.24712469,-0.00014061,-0.0000611 5,0.00017893,0.00014061,-0.00006115,-0.00017893,0.00058484,0.00031639, 0.00045314,-0.00058484,0.00031640,-0.00045314,-0.00003142,0.00002178,- 0.00002090,0.00003142,0.00002178,0.00002090,-0.00003209,0.00004110,0.0 0002169,0.00003209,0.00004110,-0.00002169,0.00008080,-0.00000105,-0.00 003991,0.00000804,0.00000263,0.00000071,-0.00005600,0.00000936,0.00000 389,-0.00008080,-0.00000105,0.00003991,0.00005600,0.00000936,-0.000003 89,-0.00000804,0.00000263,-0.00000071,0.,-0.03550005,0.,0.,0.04619169, -0.00014184,0.00000231,0.00005813,-0.00014184,-0.00000231,0.00005813,- 0.00022377,-0.00006213,-0.00025084,-0.00022377,0.00006213,-0.00025084, 0.00001949,0.00002107,-0.00000355,0.00001949,-0.00002107,-0.00000355,0 .00001523,-0.00002671,0.00001005,0.00001523,0.00002671,0.00001005,0.00 016220,0.00000742,0.00000283,0.00001262,-0.00000529,-0.00000238,-0.000 08038,-0.00005767,-0.00000926,0.00016220,-0.00000742,0.00000283,-0.000 08038,0.00005767,-0.00000926,0.00001262,0.00000529,-0.00000238,0.05663 988,0.,-0.05243391,-0.05108633,0.,0.05474598,-0.00000594,0.00001960,0. 00006382,-0.00000594,-0.00001960,0.00006382,0.00016896,-0.00002345,0.0 0000787,0.00016896,0.00002345,0.00000787,0.00000524,-0.00001003,-0.000 02648,0.00000524,0.00001003,-0.00002648,0.00002199,0.00002649,-0.00000 293,0.00002199,-0.00002649,-0.00000293,-0.00067385,-0.00011394,-0.0000 5525,-0.00003418,-0.00002521,0.00002945,0.00010125,-0.00033096,0.00027 211,-0.00067386,0.00011394,-0.00005525,0.00010126,0.00033095,0.0002721 2,-0.00003418,0.00002521,0.00002945,-0.04284911,0.,0.03649301,-0.00583 823,0.,0.02076697,0.04546125,0.00007475,0.00003534,0.00001759,-0.00007 475,0.00003534,-0.00001759,-0.00035220,-0.00012670,-0.00023120,0.00035 219,-0.00012670,0.00023120,-0.00000158,-0.00000484,-0.00000945,0.00000 158,-0.00000484,0.00000945,-0.00002967,-0.00000630,0.00000963,0.000029 67,-0.00000630,-0.00000963,-0.00037717,0.00002581,-0.00000320,-0.00000 932,0.00000475,0.00001874,0.00009925,0.00001580,0.00010135,0.00037717, 0.00002581,0.00000321,-0.00009925,0.00001581,-0.00010135,0.00000932,0. 00000475,-0.00001874,0.,-0.02779607,0.,0.,0.00664362,0.,0.,0.04734196, 0.00010035,0.00004007,-0.00008801,0.00010035,-0.00004007,-0.00008801,0 .00010929,-0.00004686,0.00012488,0.00010929,0.00004686,0.00012488,-0.0 0002634,-0.00002326,0.00002246,-0.00002634,0.00002326,0.00002246,0.000 01174,0.00003766,-0.00001357,0.00001174,-0.00003766,-0.00001357,0.0000 0475,0.00002294,-0.00005228,0.00003515,-0.00000025,0.00002549,-0.00036 202,-0.00009822,0.00021232,0.00000475,-0.00002294,-0.00005228,-0.00036 202,0.00009822,0.00021232,0.00003515,0.00000025,0.00002549,0.03106395, 0.,-0.19835040,0.00767080,0.,-0.00923424,-0.02590716,0.,0.25299452,-0. 00303364,-0.00178609,0.00304955,-0.00038764,0.00038256,-0.00066640,0.0 0027060,0.00141376,-0.00029461,-0.04315701,0.00182751,-0.00117617,-0.0 0009383,0.00059231,-0.00045692,0.00063341,-0.00018966,-0.00000447,-0.0 0044795,-0.00022715,0.00005125,0.00056555,0.00105546,-0.00019957,-0.00 115741,0.00002017,0.00077913,0.00014983,0.00005708,-0.00034429,-0.0004 3645,-0.00005265,-0.00033127,0.00082433,0.00057946,0.00073536,-0.00077 310,-0.00015018,0.00003583,0.00001221,-0.00006025,-0.00021135,-0.08210 227,-0.03898808,-0.04224342,-0.02426764,-0.02811846,-0.01234057,0.0017 1911,-0.00978056,-0.00575807,0.33680123,-0.00150564,0.00006026,0.00120 263,-0.00027477,0.00006882,-0.00044776,-0.00056190,-0.00150945,-0.0004 0318,-0.00413263,0.00590846,-0.00446339,-0.00021779,0.00015105,-0.0002 7938,0.00018859,0.00000754,0.00001259,0.00010159,0.00000123,-0.0002185 5,0.00083785,-0.00004508,-0.00014850,0.00016274,0.00067473,-0.00038346 ,0.00010132,-0.00004772,-0.00001561,0.00028936,-0.00043091,-0.00034652 ,0.00081888,0.00003304,0.00000031,-0.00040725,-0.00007270,0.00022156,- 0.00007823,0.00003085,-0.00003250,-0.04488802,-0.16111737,-0.06731058, -0.01535502,-0.00441500,-0.00263143,-0.00662072,-0.01146258,-0.0168625 9,-0.00045018,0.35310927,0.00088345,-0.00059137,0.00115662,0.00011376, 0.00028626,-0.00002742,0.00037427,0.00059303,-0.00026047,-0.00018128,- 0.00013755,0.00708280,0.00020738,0.00006774,-0.00019257,0.00026293,-0. 00007656,-0.00004461,-0.00031456,-0.00009529,0.00009639,-0.00017612,0. 00048179,-0.00028792,0.00233726,-0.00098715,-0.00046040,0.00004628,0.0 0011670,0.00018999,-0.00126352,0.00027767,0.00010999,0.00087088,-0.000 02205,0.00021912,-0.00051474,0.00009012,0.00005533,-0.00003924,-0.0000 3213,-0.00005218,-0.03952626,-0.06063869,-0.06943313,-0.00399312,-0.00 421372,0.00334038,-0.01486000,-0.02663279,-0.02168545,0.15223774,0.066 21410,0.15736852,-0.00038764,-0.00038256,-0.00066640,-0.00303364,0.001 78609,0.00304955,-0.04315716,-0.00182749,-0.00117612,0.00027060,-0.001 41376,-0.00029461,0.00063341,0.00018966,-0.00000447,-0.00009383,-0.000 59231,-0.00045692,0.00056554,-0.00105546,-0.00019957,-0.00044795,0.000 22715,0.00005125,0.00082433,-0.00057946,0.00073536,0.00001221,0.000060 25,-0.00021135,-0.00077310,0.00015018,0.00003583,-0.00115740,-0.000020 17,0.00077912,-0.00043645,0.00005265,-0.00033127,0.00014983,-0.0000570 8,-0.00034429,-0.08210219,0.03898814,-0.04224339,-0.02426764,0.0281184 6,-0.01234058,0.00171910,0.00978056,-0.00575807,0.01285304,0.01087885, 0.00683036,0.33680308,0.00027477,0.00006882,0.00044776,0.00150564,0.00 006026,-0.00120262,0.00413263,0.00590847,0.00446340,0.00056190,-0.0015 0945,0.00040318,-0.00018859,0.00000754,-0.00001258,0.00021779,0.000151 05,0.00027938,-0.00083785,-0.00004508,0.00014850,-0.00010159,0.0000012 3,0.00021855,-0.00081888,0.00003304,-0.00000031,0.00007823,0.00003085, 0.00003250,0.00040725,-0.00007270,-0.00022156,-0.00016274,0.00067473,0 .00038346,-0.00028935,-0.00043091,0.00034652,-0.00010132,-0.00004772,0 .00001561,0.04488802,-0.16111732,0.06731058,0.01535501,-0.00441499,0.0 0263143,0.00662072,-0.01146258,0.01686259,-0.01087883,-0.07808926,-0.0 0655238,0.00045052,0.35310907,0.00011376,-0.00028626,-0.00002742,0.000 88346,0.00059136,0.00115662,-0.00018126,0.00013755,0.00708283,0.000374 27,-0.00059304,-0.00026047,0.00026293,0.00007656,-0.00004460,0.0002073 8,-0.00006774,-0.00019257,-0.00017612,-0.00048179,-0.00028792,-0.00031 457,0.00009529,0.00009639,0.00087088,0.00002205,0.00021912,-0.00003923 ,0.00003213,-0.00005218,-0.00051474,-0.00009012,0.00005533,0.00233725, 0.00098715,-0.00046040,-0.00126351,-0.00027767,0.00010999,0.00004628,- 0.00011671,0.00018999,-0.03952621,0.06063873,-0.06943307,-0.00399312,0 .00421371,0.00334038,-0.01486000,0.02663278,-0.02168545,0.00683036,0.0 0655240,0.01002428,0.15223861,-0.06621398,0.15736868,-0.04394385,0.003 47702,0.00152374,-0.00476677,0.00205704,0.00065985,-0.00346293,0.02064 290,0.00594413,-0.10658993,-0.03558715,0.04973153,-0.00104499,0.000073 23,-0.00006307,-0.00032390,0.00006566,-0.00050164,-0.00155260,0.000657 70,0.00126562,-0.00636343,-0.01358087,0.00686126,-0.00310386,0.0019726 1,0.01507596,-0.00016957,-0.00021231,-0.00000413,0.00125448,-0.0003409 5,0.00000686,-0.00099991,0.00075114,0.00050309,0.00053879,0.00008945,- 0.00003041,-0.00001045,0.00006388,0.00014112,-0.03490113,-0.03769319,- 0.02228679,-0.00114503,-0.00064241,-0.00041043,0.00066708,0.00300832,- 0.00047957,-0.15978510,0.05124270,-0.06119096,-0.02239166,-0.02120549, -0.01363056,0.45374550,0.00379394,0.00679018,-0.00406889,0.00336410,-0 .00278002,0.00008364,0.01736139,-0.02327666,-0.00995272,-0.02640309,-0 .06948716,0.02217114,0.00051813,-0.00052046,0.00083047,-0.00024508,-0. 00004010,0.00017636,0.00063820,-0.00034337,-0.00055512,-0.02354808,-0. 01735398,0.01482702,0.00330760,0.00450487,-0.00140520,-0.00022040,-0.0 0013284,-0.00092873,-0.00010095,0.00014523,0.00056611,0.00046936,-0.00 048663,-0.00139988,-0.00013879,-0.00002487,-0.00013562,0.00001826,-0.0 0007313,0.00016798,-0.02845738,0.01410990,-0.01048541,-0.00145632,-0.0 0468999,-0.00176529,-0.00095789,-0.00188146,-0.00044418,0.05324871,-0. 07623930,0.01656971,-0.02908457,-0.03294157,-0.01320931,0.02345109,0.4 4747137,0.00057597,-0.00230081,0.00601363,-0.00043130,-0.00006058,0.00 068961,0.00448714,-0.01626027,0.00118872,0.04770765,0.02329250,-0.0897 2123,-0.00061956,0.00050622,-0.00085325,0.00009791,0.00005180,-0.00033 835,0.00164044,-0.00031694,-0.00087962,0.00660594,0.00751491,-0.000507 94,0.02214857,0.00314293,-0.03184910,-0.00029138,-0.00129268,-0.002958 03,0.00083988,0.00046122,-0.00148366,0.00130668,-0.00132617,-0.0018641 8,0.00013389,-0.00001533,-0.00000298,-0.00004786,0.00009642,0.00008778 ,-0.02361665,-0.01033963,-0.01889034,0.00071609,0.00151361,0.00024789, -0.00100614,-0.00279508,-0.00106538,-0.06786041,0.01340658,-0.06219623 ,-0.01237827,-0.01261755,-0.00190986,0.00513145,0.04301781,0.44035314, -0.00066602,-0.00001411,0.00064532,0.00001586,0.00006933,-0.00003910,- 0.00002151,-0.00006091,0.00015754,-0.00621467,0.00228605,0.02178734,-0 .00005202,0.00002400,0.00009600,-0.00002537,0.00001916,0.00005469,0.00 002653,0.00000056,-0.00003570,0.00002497,0.00002660,0.00045177,-0.0018 5637,-0.00082890,0.00136389,0.00007513,0.00018917,0.00038500,-0.000136 09,0.00000403,-0.00018444,0.00004254,-0.00008481,-0.00002444,-0.000061 61,-0.00000543,-0.00001106,0.00000431,-0.00001032,-0.00002142,-0.00212 171,0.00401193,-0.00350311,0.00012247,-0.00021652,-0.00017277,-0.00035 669,-0.00079873,-0.00004914,-0.01618386,-0.01016791,-0.02885363,0.0003 8760,0.00116631,0.00037936,-0.02849396,0.00529569,0.01048567,0.0512144 8,0.00054701,-0.00045220,0.00018484,-0.00003749,0.00020700,-0.00001070 ,-0.00012130,-0.00200807,0.00017252,-0.00231946,0.00540203,0.00479612, 0.00002115,0.00010827,-0.00000763,0.00008309,-0.00002312,0.00000090,0. 00027838,-0.00008844,-0.00020201,-0.00032163,0.00034785,0.00060583,-0. 00094516,-0.00023802,0.00079156,0.00005731,0.00010845,0.00017143,-0.00 005412,0.00002875,-0.00008828,0.00000044,0.00001467,0.00013462,-0.0000 1165,-0.00001153,0.00000698,0.00000784,-0.00001147,-0.00001436,0.00089 744,-0.00275055,0.00068013,-0.00004265,0.00010805,0.00010658,0.0000728 0,0.00030541,-0.00003558,0.00083101,0.00773315,0.00163940,-0.00158985, -0.00140861,-0.00043365,0.00258748,-0.06377238,-0.06628295,-0.00128931 ,0.07939700,0.00024159,0.00007156,-0.00051560,-0.00019492,-0.00017901, -0.00007273,0.00020078,0.00046101,-0.00002592,0.01473913,-0.00300293,- 0.02240011,0.00000740,0.00010374,0.00007832,0.00001948,-0.00002180,0.0 0005017,-0.00008016,-0.00007381,0.00007518,0.00021727,0.00038024,-0.00 030834,0.00109749,0.00041703,-0.00063416,0.00000699,-0.00005354,-0.000 25142,0.00002273,0.00005199,0.00003959,-0.00011014,0.00011993,0.000118 24,0.00000485,-0.00001582,-0.00005140,0.00002562,-0.00001931,-0.000002 30,-0.00098936,0.00134820,-0.00206300,-0.00012188,-0.00002468,0.000067 82,-0.00009885,-0.00035323,-0.00018535,-0.02033003,-0.00551723,-0.0236 3762,0.00087700,0.00116682,0.00054512,0.00790536,-0.06535525,-0.176186 95,-0.00341168,0.08008991,0.22676697,-0.00476677,-0.00205703,0.0006598 5,-0.04394378,-0.00347699,0.00152375,-0.10658973,0.03558700,0.04973144 ,-0.00346294,-0.02064291,0.00594410,-0.00032390,-0.00006566,-0.0005016 4,-0.00104499,-0.00007323,-0.00006307,-0.00636340,0.01358084,0.0068612 5,-0.00155260,-0.00065770,0.00126562,-0.00099991,-0.00075114,0.0005030 9,-0.00001045,-0.00006388,0.00014112,0.00053879,-0.00008945,-0.0000304 1,-0.00310387,-0.00197263,0.01507594,0.00125447,0.00034095,0.00000687, -0.00016957,0.00021231,-0.00000413,-0.03490126,0.03769319,-0.02228686, -0.00114503,0.00064241,-0.00041043,0.00066708,-0.00300832,-0.00047957, -0.02239161,0.02120542,-0.01363052,-0.15978678,-0.05124304,-0.06119180 ,-0.04113614,-0.00038477,0.00379304,0.00398031,0.00126278,0.00005359,0 .45374700,-0.00336410,-0.00278001,-0.00008365,-0.00379392,0.00679016,0 .00406889,0.02640299,-0.06948706,-0.02217109,-0.01736138,-0.02327662,0 .00995266,0.00024508,-0.00004010,-0.00017635,-0.00051813,-0.00052046,- 0.00083047,0.02354803,-0.01735393,-0.01482701,-0.00063820,-0.00034338, 0.00055512,-0.00046936,-0.00048663,0.00139988,-0.00001826,-0.00007313, -0.00016798,0.00013879,-0.00002487,0.00013562,-0.00330763,0.00450486,0 .00140525,0.00010095,0.00014523,-0.00056611,0.00022040,-0.00013285,0.0 0092873,0.02845744,0.01410987,0.01048544,0.00145632,-0.00468999,0.0017 6530,0.00095789,-0.00188146,0.00044419,0.02908453,-0.03294160,0.013209 28,-0.05324914,-0.07623920,-0.01656988,0.00038468,-0.15653520,-0.00153 299,0.00046993,-0.02244181,-0.00976275,-0.02345048,0.44747126,-0.00043 130,0.00006058,0.00068961,0.00057594,0.00230082,0.00601364,0.04770758, -0.02329243,-0.08972127,0.00448710,0.01626021,0.00118876,0.00009791,-0 .00005180,-0.00033835,-0.00061956,-0.00050623,-0.00085326,0.00660596,- 0.00751492,-0.00050796,0.00164044,0.00031694,-0.00087961,0.00130668,0. 00132617,-0.00186417,-0.00004786,-0.00009642,0.00008778,0.00013389,0.0 0001533,-0.00000298,0.02214856,-0.00314289,-0.03184907,0.00083988,-0.0 0046122,-0.00148366,-0.00029138,0.00129269,-0.00295803,-0.02361674,0.0 1033963,-0.01889038,0.00071609,-0.00151360,0.00024789,-0.00100615,0.00 279509,-0.00106538,-0.01237824,0.01261752,-0.00190984,-0.06786124,-0.0 1340671,-0.06219642,0.00379306,0.00153286,-0.05570029,0.00058238,-0.02 213657,-0.00217352,0.00513261,-0.04301755,0.44035307,0.00001586,-0.000 06933,-0.00003910,-0.00066601,0.00001411,0.00064532,-0.00621465,-0.002 28607,0.02178732,-0.00002151,0.00006091,0.00015754,-0.00002537,-0.0000 1917,0.00005469,-0.00005202,-0.00002400,0.00009600,0.00002497,-0.00002 660,0.00045177,0.00002653,-0.00000056,-0.00003570,0.00004254,0.0000848 1,-0.00002444,0.00000431,0.00001032,-0.00002142,-0.00006161,0.00000543 ,-0.00001106,-0.00185637,0.00082889,0.00136389,-0.00013609,-0.00000403 ,-0.00018444,0.00007513,-0.00018917,0.00038500,-0.00212172,-0.00401193 ,-0.00350312,0.00012247,0.00021652,-0.00017277,-0.00035669,0.00079874, -0.00004914,0.00038760,-0.00116631,0.00037936,-0.01618391,0.01016796,- 0.02885368,0.00398030,-0.00046994,0.00058239,0.00029558,0.00008591,-0. 00008244,-0.02849398,-0.00529563,0.01048553,0.05121453,0.00003749,0.00 020700,0.00001070,-0.00054701,-0.00045220,-0.00018484,0.00231944,0.005 40203,-0.00479610,0.00012130,-0.00200807,-0.00017252,-0.00008309,-0.00 002312,-0.00000090,-0.00002115,0.00010827,0.00000763,0.00032163,0.0003 4785,-0.00060583,-0.00027838,-0.00008844,0.00020201,-0.00000044,0.0000 1467,-0.00013462,-0.00000785,-0.00001147,0.00001436,0.00001165,-0.0000 1153,-0.00000698,0.00094516,-0.00023801,-0.00079156,0.00005412,0.00002 875,0.00008828,-0.00005731,0.00010845,-0.00017143,-0.00089744,-0.00275 055,-0.00068013,0.00004265,0.00010806,-0.00010658,-0.00007280,0.000305 41,0.00003558,0.00158985,-0.00140861,0.00043365,-0.00083097,0.00773316 ,-0.00163934,-0.00126279,-0.02244184,0.02213654,-0.00008591,-0.0005547 4,0.00016911,-0.00258742,-0.06377249,0.06628295,0.00128924,0.07939713, -0.00019492,0.00017901,-0.00007272,0.00024159,-0.00007156,-0.00051560, 0.01473911,0.00300296,-0.02240012,0.00020078,-0.00046102,-0.00002593,0 .00001948,0.00002180,0.00005017,0.00000740,-0.00010374,0.00007832,0.00 021727,-0.00038024,-0.00030834,-0.00008016,0.00007381,0.00007518,-0.00 011014,-0.00011993,0.00011824,0.00002562,0.00001931,-0.00000230,0.0000 0485,0.00001582,-0.00005140,0.00109750,-0.00041703,-0.00063416,0.00002 273,-0.00005199,0.00003959,0.00000699,0.00005354,-0.00025142,-0.000989 36,-0.00134820,-0.00206300,-0.00012188,0.00002468,0.00006782,-0.000098 85,0.00035323,-0.00018535,0.00087700,-0.00116681,0.00054512,-0.0203301 1,0.00551727,-0.02363766,0.00005359,0.00976273,-0.00217349,-0.00008244 ,-0.00016911,0.00076673,0.00790523,0.06535525,-0.17618666,-0.00341145, -0.08008996,0.22676672||0.00000169,0.00000541,-0.00000336,0.00000120,- 0.00000497,-0.00000352,0.00000970,-0.00000197,0.00000365,0.00000932,0. 00000141,0.00000342,0.00000028,-0.00000026,0.00000002,0.00000051,-0.00 000015,0.00000014,-0.00000018,-0.00000018,0.00000075,-0.00000013,0.000 00066,0.00000081,0.00001064,-0.00000035,-0.00000591,-0.00000117,-0.000 00101,0.00000120,0.00000049,0.00000283,-0.00000420,0.00001032,0.000000 31,-0.00000598,0.00000046,-0.00000283,-0.00000418,-0.00000102,0.000001 03,0.00000121,-0.00010151,0.00000010,-0.00005967,0.00002995,0.,-0.0000 2723,-0.00001733,0.,0.00002577,-0.00001705,0.00003497,0.00001332,-0.00 001770,-0.00003518,0.00001303,0.00003785,0.00002958,0.00003352,0.00000 244,-0.00000494,-0.00000830,0.00003879,-0.00002944,0.00003390,0.000002 46,0.00000499,-0.00000841|||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 20:19:14 2017.