Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9840. 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 06-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.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 -2.61538 0.31868 0. C -2.6369 1.65908 0.06271 C -3.86483 2.23981 0.73984 C -3.82302 -0.36177 0.61821 H -1.83126 -0.28693 -0.42524 H -1.87321 2.32654 -0.30296 H -3.85725 3.34619 0.78007 H -3.7799 -1.46626 0.55505 C -3.9079 0.0987 2.09652 H -4.81285 -0.3326 2.56092 H -3.04598 -0.30137 2.65769 C -3.93281 1.64095 2.16861 H -3.08346 2.01449 2.76607 H -4.85054 1.99767 2.66974 C -6.93047 0.87081 1.08479 H -7.98716 0.86795 0.78093 H -6.74878 0.82342 2.1677 O -6.3334 2.06502 0.54934 O -6.2962 -0.24888 0.44188 C -5.07992 1.73457 -0.08628 H -5.14102 2.23224 -1.07303 C -5.05505 0.17911 -0.1588 H -5.102 -0.22631 -1.18764 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) 1.5178 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5178 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(3,20) 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(4,22) 1.5538 estimate D2E/DX2 ! ! R12 R(9,10) 1.1048 estimate D2E/DX2 ! ! R13 R(9,11) 1.1036 estimate D2E/DX2 ! ! R14 R(9,12) 1.5441 estimate D2E/DX2 ! ! R15 R(12,13) 1.1036 estimate D2E/DX2 ! ! R16 R(12,14) 1.1048 estimate D2E/DX2 ! ! R17 R(15,16) 1.0995 estimate D2E/DX2 ! ! R18 R(15,17) 1.0991 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) 1.4438 estimate D2E/DX2 ! ! R23 R(20,21) 1.1068 estimate D2E/DX2 ! ! R24 R(20,22) 1.5573 estimate D2E/DX2 ! ! R25 R(22,23) 1.1068 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.5817 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.2354 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.1764 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5809 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.2358 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.1769 estimate D2E/DX2 ! ! A7 A(2,3,7) 113.1435 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.3832 estimate D2E/DX2 ! ! A9 A(2,3,20) 105.7277 estimate D2E/DX2 ! ! A10 A(7,3,12) 110.6556 estimate D2E/DX2 ! ! A11 A(7,3,20) 110.4647 estimate D2E/DX2 ! ! A12 A(12,3,20) 109.2702 estimate D2E/DX2 ! ! A13 A(1,4,8) 113.1427 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.3815 estimate D2E/DX2 ! ! A15 A(1,4,22) 105.7326 estimate D2E/DX2 ! ! A16 A(8,4,9) 110.6563 estimate D2E/DX2 ! ! A17 A(8,4,22) 110.4648 estimate D2E/DX2 ! ! A18 A(9,4,22) 109.2669 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2467 estimate D2E/DX2 ! ! A20 A(4,9,11) 109.5339 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.9972 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.5268 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.9203 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.5449 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9989 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.5333 estimate D2E/DX2 ! ! A27 A(3,12,14) 109.247 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.5444 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.9202 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.5259 estimate D2E/DX2 ! ! A31 A(16,15,17) 115.5344 estimate D2E/DX2 ! ! A32 A(16,15,18) 107.3489 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.3499 estimate D2E/DX2 ! ! A34 A(17,15,18) 109.5076 estimate D2E/DX2 ! ! A35 A(17,15,19) 109.506 estimate D2E/DX2 ! ! A36 A(18,15,19) 107.266 estimate D2E/DX2 ! ! A37 A(15,18,20) 109.5249 estimate D2E/DX2 ! ! A38 A(15,19,22) 109.5264 estimate D2E/DX2 ! ! A39 A(3,20,18) 111.7435 estimate D2E/DX2 ! ! A40 A(3,20,21) 111.7749 estimate D2E/DX2 ! ! A41 A(3,20,22) 109.6971 estimate D2E/DX2 ! ! A42 A(18,20,21) 103.9838 estimate D2E/DX2 ! ! A43 A(18,20,22) 105.247 estimate D2E/DX2 ! ! A44 A(21,20,22) 114.1082 estimate D2E/DX2 ! ! A45 A(4,22,19) 111.74 estimate D2E/DX2 ! ! A46 A(4,22,20) 109.6982 estimate D2E/DX2 ! ! A47 A(4,22,23) 111.7757 estimate D2E/DX2 ! ! A48 A(19,22,20) 105.2469 estimate D2E/DX2 ! ! A49 A(19,22,23) 103.9857 estimate D2E/DX2 ! ! A50 A(20,22,23) 114.1077 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0041 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 179.0581 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.0626 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0003 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.898 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.5011 estimate D2E/DX2 ! ! D7 D(2,1,4,22) 59.0756 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.7678 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 121.6291 estimate D2E/DX2 ! ! D10 D(5,1,4,22) -121.7942 estimate D2E/DX2 ! ! D11 D(1,2,3,7) 179.9014 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.5036 estimate D2E/DX2 ! ! D13 D(1,2,3,20) -59.0752 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.7677 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -121.6301 estimate D2E/DX2 ! ! D16 D(6,2,3,20) 121.7911 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.6997 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.9939 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -176.6749 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.6282 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.9346 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3967 estimate D2E/DX2 ! ! D23 D(20,3,12,9) 59.5268 estimate D2E/DX2 ! ! D24 D(20,3,12,13) -178.7796 estimate D2E/DX2 ! ! D25 D(20,3,12,14) -62.4483 estimate D2E/DX2 ! ! D26 D(2,3,20,18) 172.2921 estimate D2E/DX2 ! ! D27 D(2,3,20,21) -71.6382 estimate D2E/DX2 ! ! D28 D(2,3,20,22) 55.9648 estimate D2E/DX2 ! ! D29 D(7,3,20,18) -64.9615 estimate D2E/DX2 ! ! D30 D(7,3,20,21) 51.1081 estimate D2E/DX2 ! ! D31 D(7,3,20,22) 178.7111 estimate D2E/DX2 ! ! D32 D(12,3,20,18) 56.9986 estimate D2E/DX2 ! ! D33 D(12,3,20,21) 173.0682 estimate D2E/DX2 ! ! D34 D(12,3,20,22) -59.3288 estimate D2E/DX2 ! ! D35 D(1,4,9,10) 176.6844 estimate D2E/DX2 ! ! D36 D(1,4,9,11) -66.9831 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7105 estimate D2E/DX2 ! ! D38 D(8,4,9,10) -59.3888 estimate D2E/DX2 ! ! D39 D(8,4,9,11) 56.9437 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.6372 estimate D2E/DX2 ! ! D41 D(22,4,9,10) 62.4546 estimate D2E/DX2 ! ! D42 D(22,4,9,11) 178.7871 estimate D2E/DX2 ! ! D43 D(22,4,9,12) -59.5193 estimate D2E/DX2 ! ! D44 D(1,4,22,19) -172.2683 estimate D2E/DX2 ! ! D45 D(1,4,22,20) -55.9425 estimate D2E/DX2 ! ! D46 D(1,4,22,23) 71.6613 estimate D2E/DX2 ! ! D47 D(8,4,22,19) 64.9831 estimate D2E/DX2 ! ! D48 D(8,4,22,20) -178.691 estimate D2E/DX2 ! ! D49 D(8,4,22,23) -51.0872 estimate D2E/DX2 ! ! D50 D(9,4,22,19) -56.9757 estimate D2E/DX2 ! ! D51 D(9,4,22,20) 59.3502 estimate D2E/DX2 ! ! D52 D(9,4,22,23) -173.046 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.008 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -121.0973 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 120.9678 estimate D2E/DX2 ! ! D56 D(10,9,12,3) -120.9824 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 117.9283 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -0.0066 estimate D2E/DX2 ! ! D59 D(11,9,12,3) 121.0812 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -0.008 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -117.9429 estimate D2E/DX2 ! ! D62 D(16,15,18,20) -132.9068 estimate D2E/DX2 ! ! D63 D(17,15,18,20) 100.9523 estimate D2E/DX2 ! ! D64 D(19,15,18,20) -17.8029 estimate D2E/DX2 ! ! D65 D(16,15,19,22) 132.8932 estimate D2E/DX2 ! ! D66 D(17,15,19,22) -100.9663 estimate D2E/DX2 ! ! D67 D(18,15,19,22) 17.7899 estimate D2E/DX2 ! ! D68 D(15,18,20,3) -108.1579 estimate D2E/DX2 ! ! D69 D(15,18,20,21) 131.1188 estimate D2E/DX2 ! ! D70 D(15,18,20,22) 10.8424 estimate D2E/DX2 ! ! D71 D(15,19,22,4) 108.1886 estimate D2E/DX2 ! ! D72 D(15,19,22,20) -10.8111 estimate D2E/DX2 ! ! D73 D(15,19,22,23) -131.0878 estimate D2E/DX2 ! ! D74 D(3,20,22,4) -0.0153 estimate D2E/DX2 ! ! D75 D(3,20,22,19) 120.3397 estimate D2E/DX2 ! ! D76 D(3,20,22,23) -126.3066 estimate D2E/DX2 ! ! D77 D(18,20,22,4) -120.374 estimate D2E/DX2 ! ! D78 D(18,20,22,19) -0.0189 estimate D2E/DX2 ! ! D79 D(18,20,22,23) 113.3347 estimate D2E/DX2 ! ! D80 D(21,20,22,4) 126.2743 estimate D2E/DX2 ! ! D81 D(21,20,22,19) -113.3706 estimate D2E/DX2 ! ! D82 D(21,20,22,23) -0.017 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 -2.615385 0.318681 0.000000 2 6 0 -2.636900 1.659080 0.062710 3 6 0 -3.864832 2.239815 0.739843 4 6 0 -3.823021 -0.361770 0.618214 5 1 0 -1.831256 -0.286927 -0.425241 6 1 0 -1.873208 2.326541 -0.302963 7 1 0 -3.857248 3.346190 0.780075 8 1 0 -3.779895 -1.466258 0.555048 9 6 0 -3.907904 0.098702 2.096520 10 1 0 -4.812848 -0.332595 2.560920 11 1 0 -3.045984 -0.301372 2.657693 12 6 0 -3.932811 1.640946 2.168610 13 1 0 -3.083462 2.014490 2.766066 14 1 0 -4.850536 1.997674 2.669739 15 6 0 -6.930470 0.870815 1.084790 16 1 0 -7.987162 0.867953 0.780931 17 1 0 -6.748783 0.823425 2.167700 18 8 0 -6.333396 2.065025 0.549338 19 8 0 -6.296200 -0.248885 0.441876 20 6 0 -5.079925 1.734567 -0.086282 21 1 0 -5.141023 2.232244 -1.073031 22 6 0 -5.055048 0.179112 -0.158803 23 1 0 -5.102002 -0.226310 -1.187642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342037 0.000000 3 C 2.408162 1.517755 0.000000 4 C 1.517757 2.408174 2.604762 0.000000 5 H 1.078169 2.161967 3.446343 2.249784 0.000000 6 H 2.161969 1.078168 2.249786 3.446353 2.616663 7 H 3.364009 2.202318 1.107133 3.711649 4.330932 8 H 2.202310 3.364011 3.711649 1.107133 2.479714 9 C 2.472730 2.861226 2.535112 1.550687 3.289446 10 H 3.436760 3.865562 3.291253 2.180531 4.220087 11 H 2.762827 3.277904 3.287292 2.183325 3.313646 12 C 2.861269 2.472757 1.550690 2.535084 3.855034 13 H 3.278106 2.762945 2.183320 3.287373 4.129040 14 H 3.865543 3.436776 2.180537 3.291127 4.890230 15 C 4.483479 4.483386 3.375098 3.375381 5.442659 16 H 5.455964 5.455917 4.344801 4.344970 6.378384 17 H 4.694537 4.694347 3.515979 3.516487 5.669065 18 O 4.144285 3.750425 2.482066 3.492286 5.172113 19 O 3.750438 4.144221 3.491985 2.482026 4.548523 20 C 2.843613 2.448728 1.553772 2.543767 3.841247 21 H 3.345440 2.808747 2.217033 3.365464 4.209562 22 C 2.448807 2.843733 2.543752 1.553769 3.268183 23 H 2.809053 3.345864 3.365644 2.217039 3.358975 6 7 8 9 10 6 H 0.000000 7 H 2.479733 0.000000 8 H 4.330930 4.818327 0.000000 9 C 3.854967 3.504536 2.200369 0.000000 10 H 4.890226 4.197385 2.525016 1.104812 0.000000 11 H 4.128779 4.181903 2.513304 1.103576 1.769788 12 C 3.289480 2.200363 3.504523 1.544129 2.196187 13 H 3.313764 2.513231 4.182012 2.190488 2.922614 14 H 4.220142 2.525064 4.197263 2.196185 2.333113 15 C 5.442508 3.957907 3.958365 3.279583 2.848066 16 H 6.378302 4.816415 4.816706 4.354638 3.832224 17 H 5.668754 4.080542 4.081372 2.932727 2.288853 18 O 4.548416 2.797487 4.357793 3.484711 3.479527 19 O 5.172084 4.357456 2.797605 2.926196 2.587989 20 C 3.268090 2.200646 3.513781 2.968891 3.369298 21 H 3.358647 2.514549 4.264062 4.014803 4.460011 22 C 3.841398 3.513773 2.200645 2.531578 2.778020 23 H 4.210085 4.264280 2.514440 3.509591 3.761200 11 12 13 14 15 11 H 0.000000 12 C 2.190494 0.000000 13 H 2.318699 1.103577 0.000000 14 H 2.922699 1.104810 1.769777 0.000000 15 C 4.351698 3.279288 4.351339 2.847455 0.000000 16 H 5.413390 4.354416 5.413093 3.831747 1.099516 17 H 3.900767 2.932242 3.900161 2.287848 1.099069 18 O 4.566407 2.926550 3.934273 2.588341 1.438521 19 O 3.934018 3.484060 4.565786 3.478555 1.438528 20 C 3.976350 2.531634 3.492865 2.778038 2.354144 21 H 4.972595 3.509650 4.361151 3.761347 3.116376 22 C 3.492828 2.968708 3.976257 3.368923 2.354184 23 H 4.361129 4.014733 4.972675 4.459678 3.116235 16 17 18 19 20 16 H 0.000000 17 H 1.859756 0.000000 18 O 2.054643 2.081637 0.000000 19 O 2.054662 2.081622 2.316702 0.000000 20 C 3.155172 2.948848 1.443748 2.385866 0.000000 21 H 3.660461 3.882268 2.020346 3.128158 1.106837 22 C 3.155138 2.948982 2.385855 1.443763 1.557344 23 H 3.660169 3.882287 3.127882 2.020383 2.249116 21 22 23 21 H 0.000000 22 C 2.249123 0.000000 23 H 2.461533 1.106834 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 2.021326 -0.670592 -0.660598 2 6 0 2.021184 0.671445 -0.660071 3 6 0 0.793474 1.302420 -0.029056 4 6 0 0.793801 -1.302341 -0.029992 5 1 0 2.801309 -1.307669 -1.045575 6 1 0 2.801030 1.308994 -1.044542 7 1 0 0.818859 2.409210 -0.039755 8 1 0 0.819474 -2.409117 -0.041522 9 6 0 0.695366 -0.772574 1.424066 10 1 0 -0.223193 -1.167418 1.894127 11 1 0 1.542375 -1.159898 2.016042 12 6 0 0.695051 0.771555 1.424606 13 1 0 1.541824 1.158801 2.016972 14 1 0 -0.223721 1.165695 1.894836 15 6 0 -2.299120 -0.000112 0.332269 16 1 0 -3.351243 -0.000214 0.012935 17 1 0 -2.133811 -0.000163 1.418835 18 8 0 -1.674664 1.158342 -0.248577 19 8 0 -1.674375 -1.158360 -0.248693 20 6 0 -0.417859 0.778860 -0.849279 21 1 0 -0.456509 1.231192 -1.858730 22 6 0 -0.417788 -0.778483 -0.849640 23 1 0 -0.456696 -1.230341 -1.859290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952720 1.1842389 1.0813302 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819752403933 -1.267235071311 -1.248348477116 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 3.819483898462 1.268847527845 -1.247353855855 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 1.499448579119 2.461217917728 -0.054908370197 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 1.500066870451 -2.461068295228 -0.056677139128 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 5.293707599891 -2.471135528295 -1.975850576469 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 5.293179314169 2.473639915899 -1.973898707224 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 1.547419147971 4.552747844412 -0.075126752904 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 1.548582166695 -4.552570473051 -0.078464843785 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 1.314050648946 -1.459953147170 2.691095164682 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 -0.421773415615 -2.206100619623 3.579380748644 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 2.914666260080 -2.191889765207 3.809766469565 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 1.313456918877 1.458026917941 2.692114388407 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 2.913624601676 2.189816516526 3.811525395967 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 -0.422770870915 2.202843838376 3.580721043894 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 -4.344707387365 -0.000210912689 0.627897620716 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 -6.332930767574 -0.000404356294 0.024443606530 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 -4.032318511506 -0.000307894155 2.681208974432 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 -3.164655849925 2.188949584507 -0.469742777659 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 -3.164109426283 -2.188983117899 -0.469961042978 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 -0.789638848947 1.471832371384 -1.604904279953 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 -0.862676158573 2.326615871473 -3.512489774614 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 -0.789505787104 -1.471120611594 -1.605587599971 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 -0.863030934866 -2.325007264359 -3.513549728453 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 389.1389325945 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) = -0.113669422217 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -- -1.16213 -1.10539 -1.04690 -0.97048 -0.95944 Alpha occ. eigenvalues -- -0.94999 -0.85910 -0.80713 -0.77378 -0.76134 Alpha occ. eigenvalues -- -0.66511 -0.64920 -0.63599 -0.61517 -0.56573 Alpha occ. eigenvalues -- -0.56265 -0.55662 -0.51806 -0.51797 -0.50275 Alpha occ. eigenvalues -- -0.49222 -0.48774 -0.47058 -0.46940 -0.43640 Alpha occ. eigenvalues -- -0.41415 -0.41370 -0.38126 -0.38055 -0.35616 Alpha virt. eigenvalues -- 0.02850 0.05987 0.08031 0.11094 0.12193 Alpha virt. eigenvalues -- 0.12544 0.13411 0.13940 0.14484 0.14686 Alpha virt. eigenvalues -- 0.15439 0.16569 0.17460 0.18625 0.19254 Alpha virt. eigenvalues -- 0.19596 0.20211 0.20284 0.20507 0.20910 Alpha virt. eigenvalues -- 0.22152 0.22238 0.22340 0.22460 0.23390 Alpha virt. eigenvalues -- 0.23440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16213 -1.10539 -1.04690 -0.97048 -0.95944 1 1 C 1S 0.15843 -0.30142 0.02457 -0.04968 0.18314 2 1PX -0.06570 0.07880 -0.01574 0.01952 -0.07480 3 1PY 0.03789 -0.07242 -0.01991 -0.01482 -0.13854 4 1PZ 0.02871 -0.04327 0.00572 0.04631 0.03712 5 2 C 1S 0.15843 -0.30142 -0.02466 -0.04963 -0.18346 6 1PX -0.06569 0.07878 0.01576 0.01950 0.07482 7 1PY -0.03793 0.07248 -0.01988 0.01482 -0.13839 8 1PZ 0.02868 -0.04320 -0.00574 0.04633 -0.03718 9 3 C 1S 0.22580 -0.27833 -0.10784 0.00129 -0.43370 10 1PX -0.03590 -0.04867 0.04212 0.05449 -0.00435 11 1PY -0.07642 0.08339 -0.00672 -0.00058 -0.02851 12 1PZ -0.00676 0.00104 0.00812 0.16232 0.00346 13 4 C 1S 0.22578 -0.27836 0.10779 0.00116 0.43372 14 1PX -0.03591 -0.04863 -0.04214 0.05451 0.00426 15 1PY 0.07642 -0.08340 -0.00673 0.00048 -0.02853 16 1PZ -0.00670 0.00098 -0.00809 0.16230 -0.00336 17 5 H 1S 0.04021 -0.08879 0.01116 -0.01990 0.09231 18 6 H 1S 0.04021 -0.08879 -0.01120 -0.01988 -0.09244 19 7 H 1S 0.06962 -0.08777 -0.05263 0.00078 -0.20923 20 8 H 1S 0.06961 -0.08779 0.05261 0.00072 0.20925 21 9 C 1S 0.17705 -0.22220 0.04489 0.36525 0.20645 22 1PX -0.01153 -0.02553 -0.00825 0.00679 0.00764 23 1PY 0.03035 -0.03670 -0.02672 0.07153 -0.12055 24 1PZ -0.06262 0.06954 -0.02127 0.04190 -0.07926 25 10 H 1S 0.07548 -0.06735 0.02809 0.16442 0.09407 26 11 H 1S 0.05862 -0.08883 0.01675 0.16821 0.09724 27 12 C 1S 0.17706 -0.22218 -0.04489 0.36533 -0.20615 28 1PX -0.01152 -0.02555 0.00824 0.00681 -0.00763 29 1PY -0.03030 0.03665 -0.02673 -0.07151 -0.12066 30 1PZ -0.06264 0.06956 0.02126 0.04183 0.07920 31 13 H 1S 0.05863 -0.08882 -0.01676 0.16825 -0.09712 32 14 H 1S 0.07550 -0.06733 -0.02808 0.16447 -0.09393 33 15 C 1S 0.26347 0.27620 0.00005 0.31938 -0.00007 34 1PX 0.13152 0.08044 0.00004 -0.02985 -0.00001 35 1PY 0.00003 0.00004 -0.25373 0.00000 0.12588 36 1PZ -0.08623 -0.08724 -0.00003 0.03516 0.00000 37 16 H 1S 0.07399 0.09740 0.00002 0.14777 -0.00003 38 17 H 1S 0.09549 0.08342 0.00002 0.16525 -0.00004 39 18 O 1S 0.36551 0.34072 -0.60498 0.01363 0.18612 40 1PX 0.08375 -0.02138 -0.07532 -0.16681 -0.08901 41 1PY -0.16393 -0.13494 0.08072 -0.05646 -0.04203 42 1PZ -0.00407 0.01592 0.00671 0.13322 0.03559 43 19 O 1S 0.36546 0.34057 0.60509 0.01362 -0.18610 44 1PX 0.08370 -0.02144 0.07527 -0.16681 0.08908 45 1PY 0.16394 0.13492 0.08079 0.05640 -0.04205 46 1PZ -0.00407 0.01592 -0.00673 0.13325 -0.03564 47 20 C 1S 0.33319 -0.05035 -0.18528 -0.33177 -0.17883 48 1PX -0.05389 -0.18254 0.11151 0.00979 -0.11419 49 1PY -0.06844 0.00094 -0.10304 0.04509 -0.10180 50 1PZ 0.08282 0.00661 -0.06887 0.06374 -0.02701 51 21 H 1S 0.10459 -0.02330 -0.07332 -0.16591 -0.08730 52 22 C 1S 0.33317 -0.05039 0.18527 -0.33181 0.17887 53 1PX -0.05388 -0.18250 -0.11152 0.00978 0.11418 54 1PY 0.06841 -0.00094 -0.10308 -0.04510 -0.10182 55 1PZ 0.08285 0.00661 0.06887 0.06369 0.02695 56 23 H 1S 0.10458 -0.02330 0.07331 -0.16593 0.08730 6 7 8 9 10 O O O O O Eigenvalues -- -0.94999 -0.85910 -0.80713 -0.77378 -0.76134 1 1 C 1S 0.43816 -0.16418 0.07031 -0.11524 -0.31695 2 1PX 0.04507 -0.09099 0.00611 -0.15229 -0.00222 3 1PY 0.14775 -0.07016 -0.05161 -0.16628 0.22798 4 1PZ -0.03063 0.00229 0.03045 0.08161 0.01685 5 2 C 1S 0.43801 -0.16422 -0.07037 -0.11513 0.31698 6 1PX 0.04516 -0.09099 -0.00613 -0.15234 0.00222 7 1PY -0.14783 0.07011 -0.05157 0.16627 0.22793 8 1PZ -0.03078 0.00234 -0.03049 0.08173 -0.01671 9 3 C 1S -0.02388 0.07930 -0.05855 0.34796 0.07206 10 1PX 0.14674 -0.08023 -0.13286 0.00741 0.18127 11 1PY -0.02460 -0.01649 -0.00839 0.12766 0.00447 12 1PZ -0.09330 -0.06741 -0.16714 -0.01015 -0.19236 13 4 C 1S -0.02355 0.07934 0.05854 0.34793 -0.07221 14 1PX 0.14675 -0.08023 0.13288 0.00738 -0.18127 15 1PY 0.02468 0.01651 -0.00847 -0.12765 0.00435 16 1PZ -0.09329 -0.06745 0.16711 -0.01014 0.19238 17 5 H 1S 0.18203 -0.09102 0.04647 -0.07542 -0.23254 18 6 H 1S 0.18195 -0.09104 -0.04650 -0.07533 0.23255 19 7 H 1S -0.02109 0.02361 -0.03286 0.23066 0.03809 20 8 H 1S -0.02092 0.02364 0.03285 0.23063 -0.03819 21 9 C 1S -0.25460 -0.09665 0.24725 -0.15324 0.29034 22 1PX 0.03826 -0.03795 0.02414 0.00996 -0.03710 23 1PY -0.04269 -0.02387 -0.13460 -0.13143 -0.15435 24 1PZ -0.02690 -0.04426 0.00680 -0.17882 0.04860 25 10 H 1S -0.12669 -0.02605 0.12954 -0.09059 0.19247 26 11 H 1S -0.10019 -0.06945 0.15102 -0.09562 0.16100 27 12 C 1S -0.25476 -0.09658 -0.24722 -0.15338 -0.29027 28 1PX 0.03823 -0.03797 -0.02409 0.00994 0.03717 29 1PY 0.04263 0.02392 -0.13461 0.13148 -0.15438 30 1PZ -0.02681 -0.04423 -0.00688 -0.17875 -0.04864 31 13 H 1S -0.10027 -0.06942 -0.15100 -0.09570 -0.16096 32 14 H 1S -0.12676 -0.02598 -0.12952 -0.09069 -0.19244 33 15 C 1S 0.27521 0.44096 0.00006 -0.02403 0.00005 34 1PX -0.03364 -0.10775 0.00002 0.00001 -0.00005 35 1PY 0.00003 0.00001 -0.23157 0.00003 0.10917 36 1PZ -0.01524 0.10020 0.00001 0.01158 -0.00002 37 16 H 1S 0.13810 0.23828 0.00003 -0.01239 0.00005 38 17 H 1S 0.10122 0.24134 0.00003 -0.01183 -0.00001 39 18 O 1S 0.04485 -0.34415 -0.09118 0.15482 0.04673 40 1PX -0.14864 -0.10703 0.25797 -0.03374 -0.13210 41 1PY -0.06825 -0.14244 0.05836 0.09966 -0.02594 42 1PZ 0.07850 0.09724 -0.18181 0.07737 0.06106 43 19 O 1S 0.04475 -0.34418 0.09112 0.15482 -0.04682 44 1PX -0.14859 -0.10702 -0.25797 -0.03366 0.13206 45 1PY 0.06818 0.14238 0.05830 -0.09970 -0.02584 46 1PZ 0.07849 0.09723 0.18190 0.07731 -0.06111 47 20 C 1S -0.17237 0.18974 0.32451 -0.15577 -0.07142 48 1PX 0.02807 0.16192 -0.03786 0.10721 0.06238 49 1PY 0.00585 -0.13159 0.16950 0.18622 -0.03726 50 1PZ -0.01849 -0.05531 -0.05065 0.14207 -0.02851 51 21 H 1S -0.06596 0.08269 0.20853 -0.10227 -0.02585 52 22 C 1S -0.17225 0.18980 -0.32448 -0.15578 0.07150 53 1PX 0.02813 0.16190 0.03788 0.10723 -0.06238 54 1PY -0.00591 0.13159 0.16951 -0.18627 -0.03721 55 1PZ -0.01848 -0.05532 0.05068 0.14197 0.02844 56 23 H 1S -0.06591 0.08274 -0.20851 -0.10229 0.02591 11 12 13 14 15 O O O O O Eigenvalues -- -0.66511 -0.64920 -0.63599 -0.61517 -0.56573 1 1 C 1S -0.00697 0.06029 0.21999 0.00938 0.00144 2 1PX -0.06326 0.23713 0.14333 0.13311 -0.07859 3 1PY 0.15225 -0.06083 -0.15244 -0.17665 0.03161 4 1PZ 0.03566 -0.16221 -0.04815 0.02338 0.17098 5 2 C 1S -0.00707 0.06041 -0.21996 0.00950 0.00131 6 1PX -0.06327 0.23718 -0.14308 0.13317 -0.07865 7 1PY -0.15237 0.06109 -0.15233 0.17675 -0.03181 8 1PZ 0.03555 -0.16219 0.04792 0.02349 0.17108 9 3 C 1S -0.03292 -0.01056 0.21955 0.06428 -0.02123 10 1PX -0.08921 -0.14145 -0.15387 0.10025 0.16829 11 1PY -0.21768 0.19403 0.07087 0.16443 -0.01488 12 1PZ 0.03810 -0.02313 -0.05823 0.11627 0.06380 13 4 C 1S -0.03300 -0.01045 -0.21954 0.06436 -0.02162 14 1PX -0.08915 -0.14147 0.15385 0.10027 0.16818 15 1PY 0.21766 -0.19408 0.07060 -0.16451 0.01526 16 1PZ 0.03833 -0.02323 0.05828 0.11608 0.06343 17 5 H 1S -0.09870 0.19929 0.24851 0.13322 -0.09319 18 6 H 1S -0.09880 0.19941 -0.24831 0.13336 -0.09334 19 7 H 1S -0.15849 0.12011 0.14654 0.14020 -0.01901 20 8 H 1S -0.15855 0.12018 -0.14636 0.14026 -0.01947 21 9 C 1S -0.04823 -0.01080 0.13896 -0.01463 -0.02863 22 1PX -0.10693 -0.19373 0.04054 0.10463 0.32816 23 1PY 0.07370 -0.09529 -0.06375 -0.12409 -0.01885 24 1PZ -0.14258 0.09877 0.12581 -0.03504 -0.02348 25 10 H 1S -0.01620 0.16408 0.09031 -0.05061 -0.18673 26 11 H 1S -0.14212 -0.04162 0.14479 0.06559 0.15721 27 12 C 1S -0.04832 -0.01077 -0.13894 -0.01462 -0.02897 28 1PX -0.10694 -0.19378 -0.04046 0.10460 0.32815 29 1PY -0.07368 0.09515 -0.06352 0.12416 0.01887 30 1PZ -0.14268 0.09890 -0.12573 -0.03494 -0.02392 31 13 H 1S -0.14221 -0.04157 -0.14467 0.06561 0.15682 32 14 H 1S -0.01622 0.16414 -0.09025 -0.05061 -0.18704 33 15 C 1S -0.07731 0.07922 0.00002 -0.02826 0.10283 34 1PX 0.27529 0.07776 -0.00007 0.21773 0.03869 35 1PY 0.00013 -0.00003 0.23842 -0.00007 -0.00045 36 1PZ 0.11589 0.34925 -0.00004 -0.23793 0.40347 37 16 H 1S -0.22708 -0.06781 0.00005 -0.11466 -0.05186 38 17 H 1S 0.05449 0.28423 -0.00003 -0.16312 0.32093 39 18 O 1S -0.05693 -0.05771 -0.03761 -0.20492 -0.04316 40 1PX 0.15249 0.22489 -0.19475 0.06686 0.25006 41 1PY -0.10116 0.07640 -0.06849 -0.36419 0.05970 42 1PZ 0.17979 0.10785 0.21866 -0.06136 -0.00809 43 19 O 1S -0.05690 -0.05770 0.03749 -0.20495 -0.04338 44 1PX 0.15267 0.22484 0.19479 0.06655 0.24919 45 1PY 0.10110 -0.07636 -0.06831 0.36426 -0.05920 46 1PZ 0.17968 0.10784 -0.21879 -0.06119 -0.00797 47 20 C 1S -0.04220 0.03190 0.02132 -0.02656 0.00350 48 1PX 0.03952 -0.03654 0.21931 -0.16290 -0.19100 49 1PY -0.14504 0.14253 0.01249 -0.16573 0.06191 50 1PZ 0.30432 0.09247 0.05269 0.06516 -0.04017 51 21 H 1S -0.24040 0.00521 -0.02092 -0.09768 0.04926 52 22 C 1S -0.04225 0.03191 -0.02127 -0.02650 0.00417 53 1PX 0.03944 -0.03642 -0.21944 -0.16276 -0.19056 54 1PY 0.14493 -0.14258 0.01244 0.16566 -0.06213 55 1PZ 0.30440 0.09243 -0.05267 0.06513 -0.04107 56 23 H 1S -0.24044 0.00521 0.02099 -0.09755 0.05025 16 17 18 19 20 O O O O O Eigenvalues -- -0.56265 -0.55662 -0.51806 -0.51797 -0.50275 1 1 C 1S -0.04271 -0.00317 0.08258 -0.04313 -0.00887 2 1PX -0.02562 -0.12894 0.07833 0.18134 -0.01916 3 1PY 0.01992 -0.13727 -0.06309 -0.38151 0.11287 4 1PZ 0.04594 -0.05114 -0.06192 -0.05785 -0.13031 5 2 C 1S 0.04270 -0.00316 -0.08699 -0.03337 -0.00889 6 1PX 0.02539 -0.12898 -0.05698 0.18908 -0.01908 7 1PY 0.02003 0.13728 -0.01881 0.38631 -0.11277 8 1PZ -0.04539 -0.05103 0.05489 -0.06427 -0.13041 9 3 C 1S -0.12223 -0.02418 0.02401 -0.01049 -0.00890 10 1PX -0.04437 0.09496 0.18662 -0.03358 -0.17526 11 1PY -0.11907 0.03269 0.24516 -0.15317 0.03491 12 1PZ -0.11975 -0.21913 0.04137 -0.00750 -0.18757 13 4 C 1S 0.12215 -0.02419 -0.02505 -0.00767 -0.00886 14 1PX 0.04503 0.09495 -0.18919 -0.01196 -0.17532 15 1PY -0.11916 -0.03253 0.26107 0.12401 -0.03469 16 1PZ 0.11985 -0.21918 -0.04168 -0.00267 -0.18765 17 5 H 1S -0.05566 0.00388 0.13291 0.25618 -0.03241 18 6 H 1S 0.05544 0.00388 -0.10257 0.26976 -0.03239 19 7 H 1S -0.14331 0.01306 0.19930 -0.11738 0.01851 20 8 H 1S 0.14329 0.01308 -0.21143 -0.09373 0.01843 21 9 C 1S -0.09766 -0.01156 0.02839 0.03684 -0.03552 22 1PX 0.01783 0.08241 -0.15182 0.16358 0.24275 23 1PY 0.03652 0.01481 0.02468 0.25821 -0.08715 24 1PZ -0.15247 0.24410 -0.04393 -0.12728 0.25456 25 10 H 1S -0.11156 0.02351 0.09250 -0.18747 -0.07145 26 11 H 1S -0.10463 0.12746 -0.09257 -0.00320 0.24696 27 12 C 1S 0.09756 -0.01159 -0.02401 0.03986 -0.03552 28 1PX -0.01669 0.08239 0.16961 0.14515 0.24284 29 1PY 0.03652 -0.01496 -0.00500 -0.25919 0.08709 30 1PZ 0.15249 0.24406 0.02901 -0.13170 0.25466 31 13 H 1S 0.10524 0.12743 0.09159 -0.01385 0.24706 32 14 H 1S 0.11092 0.02349 -0.11342 -0.17561 -0.07156 33 15 C 1S 0.00017 -0.08771 -0.00063 -0.01132 0.02086 34 1PX 0.00003 0.42824 -0.00653 -0.11405 -0.20822 35 1PY 0.28674 0.00006 -0.09063 0.00519 -0.00004 36 1PZ 0.00059 0.08397 0.00382 0.06506 -0.13991 37 16 H 1S -0.00007 -0.36284 0.00370 0.06474 0.20097 38 17 H 1S 0.00047 0.05110 0.00079 0.01252 -0.13664 39 18 O 1S -0.07884 0.07642 0.08914 0.06314 -0.01457 40 1PX -0.26457 -0.14018 -0.22706 -0.00635 0.09938 41 1PY -0.13842 -0.04432 0.16182 0.12638 0.00783 42 1PZ 0.09021 0.26238 -0.26342 0.07390 0.02071 43 19 O 1S 0.07866 0.07644 -0.08129 0.07296 -0.01455 44 1PX 0.26542 -0.14015 0.22488 -0.03239 0.09929 45 1PY -0.13842 0.04425 0.14626 -0.14414 -0.00786 46 1PZ -0.09033 0.26238 0.27018 0.04315 0.02072 47 20 C 1S 0.19896 0.00236 -0.07209 0.06430 0.05534 48 1PX 0.14274 0.17957 -0.07586 0.09385 0.10505 49 1PY 0.06749 -0.07279 0.00232 -0.10176 0.01466 50 1PZ -0.26984 -0.12668 -0.28105 0.09905 0.29277 51 21 H 1S 0.29322 0.05845 0.15613 -0.06485 -0.17507 52 22 C 1S -0.19893 0.00239 0.07900 0.05561 0.05536 53 1PX -0.14332 0.17952 0.08615 0.08456 0.10525 54 1PY 0.06723 0.07286 0.01404 0.10079 -0.01479 55 1PZ 0.26979 -0.12675 0.29050 0.06612 0.29275 56 23 H 1S -0.29308 0.05850 -0.16255 -0.04646 -0.17507 21 22 23 24 25 O O O O O Eigenvalues -- -0.49222 -0.48774 -0.47058 -0.46940 -0.43640 1 1 C 1S -0.05308 0.03212 -0.02039 0.02994 0.01486 2 1PX 0.24989 -0.25150 0.01940 -0.08436 0.09631 3 1PY 0.21976 0.01529 0.00460 -0.15735 -0.00616 4 1PZ -0.01894 0.15436 0.02617 0.08405 -0.00994 5 2 C 1S -0.05306 -0.03213 0.02032 0.03000 -0.01485 6 1PX 0.24990 0.25156 -0.01923 -0.08435 -0.09630 7 1PY -0.21969 0.01542 0.00435 0.15729 -0.00603 8 1PZ -0.01907 -0.15434 -0.02636 0.08411 0.01006 9 3 C 1S -0.00492 -0.08891 -0.00128 -0.01423 -0.04473 10 1PX -0.19032 -0.16547 -0.08970 0.17602 0.04728 11 1PY 0.02972 0.40619 -0.10824 -0.07088 0.08044 12 1PZ 0.26590 -0.04265 -0.10653 0.02743 -0.26565 13 4 C 1S -0.00495 0.08891 0.00131 -0.01427 0.04471 14 1PX -0.19032 0.16532 0.08938 0.17625 -0.04717 15 1PY -0.03010 0.40620 -0.10839 0.07063 0.08041 16 1PZ 0.26582 0.04300 0.10640 0.02750 0.26582 17 5 H 1S 0.00926 -0.17647 -0.00997 0.02210 0.07540 18 6 H 1S 0.00924 0.17648 0.00995 0.02220 -0.07535 19 7 H 1S 0.01647 0.26561 -0.08485 -0.06001 0.04452 20 8 H 1S 0.01655 -0.26561 0.08493 -0.05982 -0.04469 21 9 C 1S 0.00079 0.04091 -0.02284 -0.05069 0.01992 22 1PX 0.16231 0.18987 0.12708 -0.11072 -0.30224 23 1PY -0.26573 0.01249 0.00062 -0.34759 -0.01184 24 1PZ -0.17028 -0.16595 -0.04959 0.08958 -0.30080 25 10 H 1S -0.08308 -0.15621 -0.11036 0.17098 0.10654 26 11 H 1S 0.09819 0.05992 0.04301 0.03868 -0.30673 27 12 C 1S 0.00080 -0.04091 0.02291 -0.05066 -0.01994 28 1PX 0.16226 -0.18989 -0.12684 -0.11124 0.30214 29 1PY 0.26592 0.01239 0.00014 0.34748 -0.01163 30 1PZ -0.17018 0.16589 0.04947 0.08971 0.30078 31 13 H 1S 0.09817 -0.05991 -0.04298 0.03843 0.30674 32 14 H 1S -0.08313 0.15622 0.11009 0.17120 -0.10644 33 15 C 1S -0.04540 -0.00003 0.00004 -0.06646 -0.00001 34 1PX 0.08515 0.00001 0.00016 -0.19911 -0.00002 35 1PY 0.00004 0.04265 -0.21378 -0.00018 -0.00810 36 1PZ 0.03147 -0.00003 -0.00012 0.13498 0.00000 37 16 H 1S -0.09730 -0.00002 -0.00006 0.08620 0.00001 38 17 H 1S -0.00735 -0.00002 -0.00005 0.06350 -0.00003 39 18 O 1S 0.07589 -0.02731 0.17457 0.08421 0.00331 40 1PX -0.17100 0.02210 -0.12508 -0.01682 0.17895 41 1PY 0.10322 0.00238 0.55278 0.18406 0.05055 42 1PZ 0.16829 0.10214 0.06669 -0.04075 0.24484 43 19 O 1S 0.07593 0.02734 -0.17468 0.08397 -0.00329 44 1PX -0.17093 -0.02224 0.12492 -0.01653 -0.17901 45 1PY -0.10341 0.00235 0.55307 -0.18337 0.05044 46 1PZ 0.16837 -0.10211 -0.06659 -0.04071 -0.24467 47 20 C 1S 0.07054 -0.02820 -0.04790 0.04174 0.01100 48 1PX 0.13878 -0.01613 0.20678 -0.04686 0.05444 49 1PY -0.11847 0.02841 0.05118 -0.37414 0.02439 50 1PZ -0.09338 -0.00030 0.00371 0.04701 0.10440 51 21 H 1S 0.06703 -0.00208 -0.01570 -0.13734 -0.06714 52 22 C 1S 0.07050 0.02822 0.04787 0.04181 -0.01096 53 1PX 0.13878 0.01619 -0.20666 -0.04718 -0.05446 54 1PY 0.11851 0.02845 0.05064 0.37415 0.02456 55 1PZ -0.09333 0.00024 -0.00362 0.04711 -0.10440 56 23 H 1S 0.06699 0.00213 0.01585 -0.13724 0.06715 26 27 28 29 30 O O O O O Eigenvalues -- -0.41415 -0.41370 -0.38126 -0.38055 -0.35616 1 1 C 1S 0.00895 -0.03156 0.01193 0.01681 0.01341 2 1PX -0.02429 0.26495 0.22719 -0.09032 -0.17352 3 1PY -0.18152 0.02044 0.00236 -0.01403 -0.00725 4 1PZ 0.00563 -0.08504 0.53072 0.09749 -0.26656 5 2 C 1S 0.00892 0.03156 0.01196 -0.01681 0.01342 6 1PX -0.02409 -0.26498 0.22707 0.09046 -0.17356 7 1PY 0.18149 0.02048 -0.00271 -0.01389 0.00743 8 1PZ 0.00573 0.08496 0.53080 -0.09720 -0.26655 9 3 C 1S -0.00582 0.01905 -0.02784 0.04312 -0.04160 10 1PX -0.03671 0.18333 0.03520 -0.26185 0.12981 11 1PY -0.30928 0.00388 0.03251 -0.03791 0.04709 12 1PZ 0.01654 -0.27263 -0.06844 -0.13575 0.11095 13 4 C 1S -0.00580 -0.01904 -0.02783 -0.04312 -0.04160 14 1PX -0.03672 -0.18342 0.03501 0.26183 0.12981 15 1PY 0.30925 0.00393 -0.03245 -0.03786 -0.04716 16 1PZ 0.01635 0.27262 -0.06853 0.13564 0.11094 17 5 H 1S 0.08463 0.16922 -0.01572 -0.07705 -0.01590 18 6 H 1S 0.08477 -0.16913 -0.01580 0.07707 -0.01592 19 7 H 1S -0.27165 0.01834 0.01414 -0.01518 0.02152 20 8 H 1S -0.27164 -0.01859 0.01414 0.01510 0.02154 21 9 C 1S -0.00919 0.00878 -0.04217 -0.00461 0.03801 22 1PX 0.00676 0.29107 -0.05940 -0.11530 -0.00771 23 1PY -0.33160 -0.01310 0.05763 -0.00490 0.00403 24 1PZ -0.03979 -0.22721 0.11656 -0.08410 -0.08850 25 10 H 1S 0.07218 -0.27124 0.04419 0.06626 -0.00830 26 11 H 1S 0.07929 0.09634 -0.02295 -0.12105 -0.03048 27 12 C 1S -0.00917 -0.00880 -0.04215 0.00459 0.03804 28 1PX 0.00678 -0.29100 -0.05958 0.11531 -0.00784 29 1PY 0.33166 -0.01304 -0.05772 -0.00491 -0.00396 30 1PZ -0.03992 0.22715 0.11648 0.08416 -0.08846 31 13 H 1S 0.07923 -0.09620 -0.02309 0.12107 -0.03054 32 14 H 1S 0.07197 0.27127 0.04431 -0.06626 -0.00821 33 15 C 1S 0.05214 0.00001 -0.00610 0.00001 -0.01410 34 1PX 0.07287 0.00005 -0.07682 -0.00001 -0.14627 35 1PY 0.00002 -0.02797 0.00001 -0.02906 0.00001 36 1PZ -0.12394 -0.00006 -0.15114 -0.00004 -0.16042 37 16 H 1S 0.00442 -0.00002 0.12229 0.00004 0.20292 38 17 H 1S -0.06658 0.00000 -0.17592 -0.00004 -0.24067 39 18 O 1S -0.05275 -0.00360 -0.00865 0.01735 -0.01047 40 1PX 0.06561 0.00947 0.10580 -0.24140 0.24398 41 1PY -0.11020 -0.13429 0.02638 -0.10974 0.04803 42 1PZ 0.02143 -0.17246 0.27302 -0.41467 0.43067 43 19 O 1S -0.05275 0.00356 -0.00863 -0.01737 -0.01044 44 1PX 0.06557 -0.00944 0.10576 0.24157 0.24409 45 1PY 0.11036 -0.13419 -0.02630 -0.10970 -0.04799 46 1PZ 0.02125 0.17231 0.27287 0.41477 0.43071 47 20 C 1S -0.02582 -0.04952 0.05979 0.02007 -0.01704 48 1PX 0.05143 -0.05523 0.04785 0.13604 -0.10653 49 1PY 0.33942 -0.04757 0.03991 -0.01031 -0.05015 50 1PZ -0.00642 0.03929 0.00641 0.21662 -0.11006 51 21 H 1S 0.11299 -0.08309 0.04841 -0.19221 0.08643 52 22 C 1S -0.02584 0.04950 0.05982 -0.02006 -0.01700 53 1PX 0.05151 0.05532 0.04797 -0.13605 -0.10653 54 1PY -0.33938 -0.04786 -0.03989 -0.01047 0.05022 55 1PZ -0.00642 -0.03926 0.00650 -0.21659 -0.11005 56 23 H 1S 0.11281 0.08314 0.04832 0.19233 0.08649 31 32 33 34 35 V V V V V Eigenvalues -- 0.02850 0.05987 0.08031 0.11094 0.12193 1 1 C 1S 0.00276 -0.04009 -0.06406 -0.04720 0.00583 2 1PX -0.28753 0.13299 0.10004 0.08205 -0.01299 3 1PY 0.01009 0.04032 0.04486 0.03760 0.00841 4 1PZ -0.59342 0.12865 -0.02566 -0.06688 -0.00251 5 2 C 1S -0.00275 0.04007 -0.06406 -0.04721 -0.00588 6 1PX 0.28751 -0.13296 0.10008 0.08209 0.01310 7 1PY 0.00969 0.04038 -0.04483 -0.03754 0.00837 8 1PZ 0.59344 -0.12863 -0.02565 -0.06689 0.00246 9 3 C 1S -0.00817 -0.03466 0.02142 -0.07676 -0.02702 10 1PX 0.03984 0.01275 0.06229 0.29773 0.04417 11 1PY 0.00386 0.02353 -0.01392 0.05295 0.06661 12 1PZ 0.03408 0.03642 -0.06623 0.09560 -0.04110 13 4 C 1S 0.00818 0.03470 0.02140 -0.07679 0.02699 14 1PX -0.03987 -0.01280 0.06231 0.29779 -0.04400 15 1PY 0.00388 0.02359 0.01397 -0.05298 0.06655 16 1PZ -0.03408 -0.03649 -0.06621 0.09557 0.04103 17 5 H 1S 0.00176 0.02471 -0.01298 -0.04854 0.01381 18 6 H 1S -0.00176 -0.02472 -0.01298 -0.04852 -0.01387 19 7 H 1S -0.00467 -0.02566 0.00942 -0.00030 -0.11340 20 8 H 1S 0.00467 0.02565 0.00940 -0.00031 0.11339 21 9 C 1S 0.04839 0.00455 0.02700 0.00714 -0.01370 22 1PX 0.01335 -0.00776 0.00258 0.01552 -0.00902 23 1PY -0.05082 0.00528 -0.01917 0.00102 0.09664 24 1PZ -0.10233 0.00514 -0.04980 -0.00635 0.07441 25 10 H 1S -0.02885 0.00568 0.01771 0.03021 0.00352 26 11 H 1S 0.00216 -0.00174 -0.00679 -0.04701 0.02178 27 12 C 1S -0.04839 -0.00453 0.02699 0.00716 0.01374 28 1PX -0.01333 0.00776 0.00258 0.01553 0.00901 29 1PY -0.05090 0.00530 0.01919 -0.00107 0.09673 30 1PZ 0.10229 -0.00518 -0.04977 -0.00636 -0.07446 31 13 H 1S -0.00215 0.00175 -0.00678 -0.04700 -0.02178 32 14 H 1S 0.02885 -0.00567 0.01771 0.03022 -0.00347 33 15 C 1S -0.00001 -0.00001 -0.22593 0.28959 -0.00004 34 1PX -0.00002 -0.00009 -0.22871 0.35113 -0.00005 35 1PY 0.13326 0.59205 -0.00008 0.00008 -0.04620 36 1PZ 0.00001 0.00005 0.20690 -0.29995 0.00002 37 16 H 1S 0.00000 0.00000 0.12573 0.04701 -0.00003 38 17 H 1S 0.00001 0.00001 0.07060 0.01955 0.00001 39 18 O 1S -0.04784 -0.19536 0.15999 -0.02946 0.02820 40 1PX -0.05055 -0.07009 0.25145 0.18733 0.06850 41 1PY 0.06287 0.25998 -0.31867 0.22544 -0.13454 42 1PZ -0.02476 -0.06891 -0.07716 -0.16493 -0.03390 43 19 O 1S 0.04783 0.19539 0.15996 -0.02945 -0.02820 44 1PX 0.05052 0.07004 0.25133 0.18736 -0.06858 45 1PY 0.06287 0.26005 0.31871 -0.22536 -0.13451 46 1PZ 0.02474 0.06885 -0.07721 -0.16496 0.03393 47 20 C 1S 0.08361 0.05351 -0.15084 0.06724 -0.31803 48 1PX 0.00545 -0.29062 0.34580 0.31556 0.16280 49 1PY 0.09198 0.22036 -0.07958 0.02455 0.55492 50 1PZ 0.10618 0.16574 -0.20226 0.03950 -0.02820 51 21 H 1S -0.02760 -0.06147 -0.02767 -0.05227 0.00605 52 22 C 1S -0.08361 -0.05356 -0.15082 0.06727 0.31812 53 1PX -0.00551 0.29057 0.34569 0.31562 -0.16289 54 1PY 0.09202 0.22049 0.07968 -0.02451 0.55483 55 1PZ -0.10613 -0.16578 -0.20228 0.03943 0.02864 56 23 H 1S 0.02761 0.06142 -0.02765 -0.05222 -0.00601 36 37 38 39 40 V V V V V Eigenvalues -- 0.12544 0.13411 0.13940 0.14484 0.14686 1 1 C 1S 0.03613 -0.08881 -0.07776 -0.01485 -0.12973 2 1PX -0.08267 0.20948 0.08433 -0.01880 0.23049 3 1PY -0.02617 0.07534 0.08507 0.06628 0.24429 4 1PZ -0.01708 -0.11251 -0.13940 -0.11577 -0.05036 5 2 C 1S 0.03613 -0.08887 0.07768 0.01483 0.12975 6 1PX -0.08270 0.20954 -0.08413 0.01884 -0.23059 7 1PY 0.02618 -0.07527 0.08487 0.06619 0.24421 8 1PZ -0.01709 -0.11275 0.13933 0.11579 0.05057 9 3 C 1S -0.02773 -0.03978 0.11249 -0.05566 -0.11041 10 1PX 0.13869 0.35842 -0.41258 -0.12527 -0.13382 11 1PY 0.02626 0.03869 -0.09613 0.09915 0.14584 12 1PZ 0.42400 -0.23658 -0.08382 -0.27985 0.31132 13 4 C 1S -0.02769 -0.03962 -0.11253 0.05562 0.11040 14 1PX 0.13865 0.35792 0.41302 0.12540 0.13369 15 1PY -0.02651 -0.03832 -0.09612 0.09894 0.14610 16 1PZ 0.42390 -0.23690 0.08351 0.27984 -0.31121 17 5 H 1S 0.01538 -0.12138 0.00316 0.03421 0.09965 18 6 H 1S 0.01537 -0.12138 -0.00330 -0.03426 -0.09962 19 7 H 1S -0.00681 -0.03272 0.02758 -0.09408 -0.08582 20 8 H 1S -0.00679 -0.03276 -0.02762 0.09407 0.08581 21 9 C 1S -0.09254 0.07566 -0.04827 0.07701 0.14115 22 1PX -0.01091 0.03538 0.02839 -0.01027 0.02256 23 1PY 0.07293 -0.05320 -0.19669 0.51814 0.15003 24 1PZ 0.27345 -0.20886 -0.03138 0.21821 -0.17102 25 10 H 1S -0.04912 0.09154 0.02805 0.04594 0.06031 26 11 H 1S -0.08775 0.00097 -0.08304 0.01698 0.02350 27 12 C 1S -0.09256 0.07563 0.04834 -0.07697 -0.14115 28 1PX -0.01091 0.03540 -0.02828 0.01010 -0.02265 29 1PY -0.07310 0.05335 -0.19668 0.51832 0.14990 30 1PZ 0.27341 -0.20877 0.03105 -0.21791 0.17112 31 13 H 1S -0.08778 0.00090 0.08304 -0.01699 -0.02349 32 14 H 1S -0.04910 0.09158 -0.02797 -0.04591 -0.06033 33 15 C 1S -0.15200 -0.12301 -0.00008 -0.00001 0.00003 34 1PX -0.19376 -0.17868 -0.00013 -0.00004 0.00008 35 1PY 0.00000 -0.00004 -0.08025 0.04816 -0.29191 36 1PZ 0.13430 0.10262 0.00008 0.00004 -0.00005 37 16 H 1S -0.04257 -0.08105 -0.00008 -0.00002 0.00002 38 17 H 1S 0.03033 0.00527 0.00000 -0.00002 0.00001 39 18 O 1S 0.03167 -0.01191 -0.01007 -0.01035 0.02135 40 1PX -0.10578 -0.17908 -0.01805 0.01695 -0.16735 41 1PY -0.14749 -0.07920 -0.02576 0.03442 -0.06945 42 1PZ 0.02357 0.07945 0.06358 0.00605 0.08524 43 19 O 1S 0.03169 -0.01191 0.01006 0.01035 -0.02135 44 1PX -0.10579 -0.17898 0.01779 -0.01702 0.16744 45 1PY 0.14750 0.07921 -0.02561 0.03446 -0.06946 46 1PZ 0.02362 0.07950 -0.06347 -0.00602 -0.08531 47 20 C 1S 0.12006 0.14956 -0.27301 0.00460 0.11289 48 1PX 0.14563 -0.06262 -0.30981 -0.10297 0.00258 49 1PY 0.10232 0.11086 0.01381 -0.12799 0.06015 50 1PZ 0.22654 0.21613 -0.14688 -0.08891 0.15499 51 21 H 1S 0.13668 0.05283 0.09489 -0.04943 0.04777 52 22 C 1S 0.11998 0.14902 0.27320 -0.00453 -0.11295 53 1PX 0.14570 -0.06282 0.30975 0.10301 -0.00258 54 1PY -0.10238 -0.11121 0.01362 -0.12806 0.06026 55 1PZ 0.22637 0.21580 0.14710 0.08890 -0.15501 56 23 H 1S 0.13668 0.05291 -0.09480 0.04943 -0.04776 41 42 43 44 45 V V V V V Eigenvalues -- 0.15439 0.16569 0.17460 0.18625 0.19254 1 1 C 1S -0.16706 -0.06146 0.03060 -0.00734 0.00918 2 1PX 0.24342 0.10134 -0.06722 -0.01291 0.00497 3 1PY 0.11408 0.10895 -0.25207 0.00274 -0.01130 4 1PZ -0.13622 -0.05308 0.06479 0.00479 0.00890 5 2 C 1S -0.16703 0.06151 -0.03059 -0.00733 0.00918 6 1PX 0.24341 -0.10143 0.06729 -0.01292 0.00500 7 1PY -0.11388 0.10892 -0.25200 -0.00276 0.01125 8 1PZ -0.13626 0.05320 -0.06499 0.00480 0.00890 9 3 C 1S 0.35981 -0.00470 0.25027 -0.00886 -0.06570 10 1PX 0.11327 -0.15647 0.04078 -0.02907 0.00091 11 1PY -0.32646 0.01377 -0.22865 -0.02408 -0.01912 12 1PZ 0.01713 0.18395 0.10343 -0.00997 -0.05613 13 4 C 1S 0.35980 0.00453 -0.25028 -0.00889 -0.06570 14 1PX 0.11325 0.15647 -0.04069 -0.02902 0.00085 15 1PY 0.32648 0.01382 -0.22863 0.02406 0.01916 16 1PZ 0.01729 -0.18400 -0.10361 -0.00998 -0.05606 17 5 H 1S -0.02720 0.02937 -0.12783 0.01940 -0.01792 18 6 H 1S -0.02721 -0.02937 0.12781 0.01942 -0.01792 19 7 H 1S 0.06400 -0.00317 0.02932 0.03038 0.06668 20 8 H 1S 0.06401 0.00317 -0.02936 0.03039 0.06668 21 9 C 1S -0.11228 0.08099 0.27088 -0.05934 -0.00258 22 1PX -0.00874 0.02048 0.00914 0.10668 -0.19043 23 1PY 0.05457 0.02994 0.27761 0.02923 -0.00854 24 1PZ 0.25374 -0.13869 -0.29912 -0.02603 -0.06541 25 10 H 1S -0.00523 0.03916 0.02149 0.12468 -0.14841 26 11 H 1S -0.03345 0.00247 0.04272 -0.02446 0.20038 27 12 C 1S -0.11235 -0.08093 -0.27086 -0.05950 -0.00254 28 1PX -0.00876 -0.02053 -0.00931 0.10684 -0.19052 29 1PY -0.05468 0.02986 0.27740 -0.02913 0.00852 30 1PZ 0.25377 0.13858 0.29929 -0.02605 -0.06545 31 13 H 1S -0.03346 -0.00244 -0.04271 -0.02446 0.20043 32 14 H 1S -0.00525 -0.03917 -0.02151 0.12484 -0.14850 33 15 C 1S 0.04680 0.00002 0.00003 -0.45753 0.01299 34 1PX 0.04419 -0.00006 -0.00003 0.17893 0.23367 35 1PY 0.00008 0.42727 -0.00731 0.00008 0.00002 36 1PZ -0.00639 0.00008 0.00002 -0.36318 0.20821 37 16 H 1S 0.00438 0.00000 -0.00004 0.37079 0.25404 38 17 H 1S -0.04082 -0.00006 -0.00003 0.59950 -0.21705 39 18 O 1S -0.01672 0.01267 -0.01093 -0.02867 -0.00135 40 1PX 0.01640 0.30572 -0.00858 -0.02769 0.00567 41 1PY 0.04688 0.06617 -0.00071 0.01180 0.02315 42 1PZ 0.01583 -0.18526 0.01489 0.04116 -0.07242 43 19 O 1S -0.01673 -0.01266 0.01093 -0.02866 -0.00135 44 1PX 0.01630 -0.30576 0.00856 -0.02774 0.00568 45 1PY -0.04686 0.06610 -0.00069 -0.01179 -0.02313 46 1PZ 0.01589 0.18531 -0.01489 0.04119 -0.07244 47 20 C 1S -0.10089 -0.10775 -0.11812 -0.05994 -0.20869 48 1PX -0.14430 0.29311 -0.10612 -0.03760 0.03938 49 1PY -0.05573 -0.13435 0.01766 -0.03265 -0.13923 50 1PZ -0.06090 -0.20523 0.02363 0.07397 0.23734 51 21 H 1S 0.04820 -0.04338 0.11622 0.11917 0.39090 52 22 C 1S -0.10085 0.10781 0.11816 -0.05988 -0.20865 53 1PX -0.14444 -0.29299 0.10611 -0.03759 0.03947 54 1PY 0.05569 -0.13451 0.01766 0.03256 0.13911 55 1PZ -0.06074 0.20534 -0.02364 0.07401 0.23729 56 23 H 1S 0.04822 0.04340 -0.11625 0.11911 0.39079 46 47 48 49 50 V V V V V Eigenvalues -- 0.19596 0.20211 0.20284 0.20507 0.20910 1 1 C 1S 0.01771 -0.04935 -0.19641 -0.38025 -0.13166 2 1PX 0.01777 -0.06919 0.05162 0.02087 -0.09910 3 1PY -0.00748 0.03414 -0.20579 -0.27910 0.08743 4 1PZ -0.01665 0.03753 -0.02253 -0.03323 0.04136 5 2 C 1S 0.01770 -0.04969 0.19627 0.38030 -0.13159 6 1PX 0.01777 -0.06908 -0.05177 -0.02076 -0.09906 7 1PY 0.00752 -0.03382 -0.20591 -0.27910 -0.08752 8 1PZ -0.01664 0.03746 0.02246 0.03299 0.04129 9 3 C 1S 0.05562 -0.07872 -0.06777 -0.25321 -0.24516 10 1PX 0.02787 -0.06030 -0.05554 -0.05059 0.07035 11 1PY 0.05708 -0.05224 -0.08349 -0.07166 -0.28632 12 1PZ 0.03405 -0.04130 0.06185 -0.01543 0.01192 13 4 C 1S 0.05564 -0.07884 0.06750 0.25332 -0.24510 14 1PX 0.02788 -0.06043 0.05544 0.05060 0.07027 15 1PY -0.05708 0.05242 -0.08323 -0.07177 0.28632 16 1PZ 0.03402 -0.04111 -0.06201 0.01539 0.01214 17 5 H 1S -0.03551 0.11867 -0.00324 0.12609 0.22191 18 6 H 1S -0.03552 0.11865 0.00357 -0.12618 0.22185 19 7 H 1S -0.09670 0.10712 0.14148 0.26062 0.43316 20 8 H 1S -0.09669 0.10740 -0.14110 -0.26080 0.43311 21 9 C 1S 0.02392 0.02035 0.01114 -0.03271 -0.04890 22 1PX 0.02105 0.36857 -0.00398 0.01324 -0.08587 23 1PY -0.00532 -0.01962 0.02245 0.04522 0.00166 24 1PZ 0.04162 0.00079 -0.03360 0.10179 -0.06222 25 10 H 1S -0.00710 0.32193 0.01089 0.01984 -0.01558 26 11 H 1S -0.05997 -0.32456 0.02044 -0.02021 0.12532 27 12 C 1S 0.02395 0.02038 -0.01110 0.03273 -0.04889 28 1PX 0.02101 0.36859 0.00473 -0.01328 -0.08597 29 1PY 0.00530 0.01972 0.02247 0.04528 -0.00164 30 1PZ 0.04162 0.00077 0.03360 -0.10173 -0.06227 31 13 H 1S -0.05996 -0.32455 -0.02110 0.02020 0.12542 32 14 H 1S -0.00713 0.32199 -0.01021 -0.01989 -0.01566 33 15 C 1S -0.19332 0.11688 0.00007 0.00002 -0.04472 34 1PX 0.41928 0.05176 0.00015 -0.00005 0.01661 35 1PY 0.00003 0.00010 -0.09530 0.03654 0.00002 36 1PZ 0.36278 0.17505 0.00025 -0.00006 0.03811 37 16 H 1S 0.57836 0.01565 0.00014 -0.00006 0.04743 38 17 H 1S -0.25087 -0.25591 -0.00031 0.00005 -0.00848 39 18 O 1S -0.00761 0.00396 0.01121 -0.00241 -0.00262 40 1PX -0.10326 0.00812 -0.04263 0.01470 -0.04060 41 1PY -0.02749 0.00642 -0.02780 0.00105 -0.02151 42 1PZ 0.00087 -0.04233 0.06241 -0.03906 0.01607 43 19 O 1S -0.00761 0.00398 -0.01122 0.00242 -0.00261 44 1PX -0.10326 0.00803 0.04258 -0.01465 -0.04060 45 1PY 0.02746 -0.00635 -0.02777 0.00102 0.02151 46 1PZ 0.00090 -0.04220 -0.06251 0.03906 0.01611 47 20 C 1S 0.14920 -0.09775 0.19556 -0.09158 0.10846 48 1PX -0.04206 0.01109 -0.05200 0.08302 0.00612 49 1PY 0.10370 -0.06543 0.16486 -0.03540 0.10476 50 1PZ -0.09741 0.09069 -0.31409 0.19207 -0.04253 51 21 H 1S -0.21633 0.15665 -0.44381 0.22295 -0.14089 52 22 C 1S 0.14928 -0.09729 -0.19573 0.09156 0.10856 53 1PX -0.04209 0.01101 0.05207 -0.08306 0.00609 54 1PY -0.10368 0.06503 0.16482 -0.03529 -0.10481 55 1PZ -0.09756 0.08998 0.31437 -0.19209 -0.04278 56 23 H 1S -0.21649 0.15562 0.44414 -0.22296 -0.14113 51 52 53 54 55 V V V V V Eigenvalues -- 0.22152 0.22238 0.22340 0.22460 0.23390 1 1 C 1S -0.27521 0.02616 0.29287 -0.02446 -0.02378 2 1PX -0.16224 -0.00326 0.22917 0.29176 -0.00430 3 1PY 0.24858 -0.03662 0.14053 -0.32967 0.02185 4 1PZ 0.07783 0.00140 -0.11372 -0.15009 0.01971 5 2 C 1S -0.27526 -0.02612 -0.29284 0.02443 -0.02366 6 1PX -0.16219 0.00329 -0.22918 -0.29171 -0.00417 7 1PY -0.24863 -0.03658 0.14042 -0.32988 -0.02208 8 1PZ 0.07765 -0.00144 0.11382 0.14984 0.01976 9 3 C 1S 0.13908 0.01322 -0.23098 0.02476 -0.05491 10 1PX 0.09389 0.07673 0.00180 -0.03743 0.01328 11 1PY 0.17047 0.01528 -0.22562 0.26142 -0.03991 12 1PZ -0.04407 0.00659 -0.01501 0.00824 -0.10493 13 4 C 1S 0.13911 -0.01318 0.23096 -0.02475 -0.05503 14 1PX 0.09393 -0.07676 -0.00176 0.03737 0.01322 15 1PY -0.17047 0.01522 -0.22559 0.26143 0.04025 16 1PZ -0.04420 -0.00657 0.01485 -0.00805 -0.10452 17 5 H 1S 0.45128 -0.03496 -0.31027 -0.37732 0.03464 18 6 H 1S 0.45129 0.03491 0.31022 0.37736 0.03461 19 7 H 1S -0.24427 -0.02398 0.33306 -0.23338 0.06936 20 8 H 1S -0.24434 0.02392 -0.33301 0.23336 0.06958 21 9 C 1S -0.00157 0.01995 -0.03229 -0.02520 0.37463 22 1PX -0.05297 0.47318 0.00079 -0.03378 -0.02737 23 1PY 0.00943 0.00014 0.08110 -0.06306 -0.22351 24 1PZ -0.00928 0.04133 0.03124 0.04831 0.15976 25 10 H 1S -0.03059 0.34635 0.03923 -0.04524 -0.36815 26 11 H 1S 0.04593 -0.37748 0.03614 -0.00087 -0.33153 27 12 C 1S -0.00157 -0.01992 0.03229 0.02519 0.37719 28 1PX -0.05301 -0.47306 -0.00080 0.03378 -0.02765 29 1PY -0.00943 0.00000 0.08112 -0.06302 0.22378 30 1PZ -0.00930 -0.04134 -0.03118 -0.04835 0.16137 31 13 H 1S 0.04595 0.37734 -0.03616 0.00090 -0.33379 32 14 H 1S -0.03063 -0.34629 -0.03922 0.04522 -0.37054 33 15 C 1S -0.00134 -0.00004 0.00000 0.00001 -0.04855 34 1PX 0.00296 0.00000 0.00000 -0.00001 0.01302 35 1PY 0.00000 0.00188 -0.00715 0.01030 0.00004 36 1PZ -0.00975 -0.00006 -0.00001 0.00000 -0.06362 37 16 H 1S 0.00000 0.00001 0.00000 -0.00001 0.02171 38 17 H 1S 0.01000 0.00010 0.00001 -0.00001 0.11269 39 18 O 1S -0.00249 0.00064 -0.00006 0.00119 -0.00563 40 1PX -0.00142 -0.00257 -0.00701 0.00435 -0.00045 41 1PY 0.00718 0.00157 -0.00929 0.00594 0.00811 42 1PZ 0.00176 0.00253 -0.00391 -0.00946 0.01412 43 19 O 1S -0.00249 -0.00065 0.00006 -0.00118 -0.00561 44 1PX -0.00142 0.00257 0.00702 -0.00434 -0.00047 45 1PY -0.00719 0.00157 -0.00929 0.00593 -0.00807 46 1PZ 0.00176 -0.00252 0.00390 0.00946 0.01409 47 20 C 1S -0.00342 0.02509 -0.00902 0.01060 -0.01069 48 1PX -0.00794 0.01569 0.03369 0.02394 -0.01582 49 1PY -0.01121 0.01564 0.05417 -0.04864 -0.00816 50 1PZ 0.02477 0.00244 0.03889 0.03475 0.02597 51 21 H 1S 0.02348 -0.01900 0.01111 0.03459 0.02312 52 22 C 1S -0.00342 -0.02511 0.00901 -0.01059 -0.01066 53 1PX -0.00794 -0.01570 -0.03370 -0.02394 -0.01572 54 1PY 0.01121 0.01566 0.05419 -0.04863 0.00803 55 1PZ 0.02479 -0.00243 -0.03886 -0.03479 0.02592 56 23 H 1S 0.02350 0.01902 -0.01111 -0.03460 0.02303 56 V Eigenvalues -- 0.23440 1 1 C 1S 0.01871 2 1PX 0.02026 3 1PY 0.03251 4 1PZ 0.00956 5 2 C 1S -0.01886 6 1PX -0.02030 7 1PY 0.03238 8 1PZ -0.00940 9 3 C 1S -0.01812 10 1PX -0.00576 11 1PY -0.03940 12 1PZ 0.06003 13 4 C 1S 0.01777 14 1PX 0.00585 15 1PY -0.03910 16 1PZ -0.06073 17 5 H 1S -0.00457 18 6 H 1S 0.00478 19 7 H 1S 0.03236 20 8 H 1S -0.03192 21 9 C 1S 0.40602 22 1PX -0.03400 23 1PY -0.06499 24 1PZ 0.22905 25 10 H 1S -0.38343 26 11 H 1S -0.35177 27 12 C 1S -0.40362 28 1PX 0.03384 29 1PY -0.06339 30 1PZ -0.22807 31 13 H 1S 0.34968 32 14 H 1S 0.38104 33 15 C 1S -0.00010 34 1PX 0.00004 35 1PY -0.01150 36 1PZ -0.00015 37 16 H 1S 0.00005 38 17 H 1S 0.00025 39 18 O 1S 0.00197 40 1PX -0.00360 41 1PY -0.00702 42 1PZ -0.00668 43 19 O 1S -0.00200 44 1PX 0.00361 45 1PY -0.00708 46 1PZ 0.00676 47 20 C 1S 0.00353 48 1PX 0.01578 49 1PY 0.01615 50 1PZ -0.01069 51 21 H 1S -0.01298 52 22 C 1S -0.00359 53 1PX -0.01588 54 1PY 0.01619 55 1PZ 0.01086 56 23 H 1S 0.01311 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12002 2 1PX 0.03867 1.02953 3 1PY -0.05290 -0.02907 1.01267 4 1PZ -0.02533 -0.00447 0.01924 1.01033 5 2 C 1S 0.32005 0.00480 0.50781 -0.00464 1.12002 6 1PX 0.00490 0.29782 0.02266 0.33685 0.03866 7 1PY -0.50780 -0.02272 -0.61108 0.00856 0.05293 8 1PZ -0.00505 0.33685 -0.00959 0.80330 -0.02528 9 3 C 1S -0.00243 0.00690 -0.00586 -0.00240 0.22520 10 1PX 0.00000 0.00475 -0.02145 -0.00795 0.38198 11 1PY 0.00940 0.01074 0.01415 -0.00770 -0.19241 12 1PZ 0.00117 -0.02152 0.01067 -0.02952 -0.19506 13 4 C 1S 0.22520 -0.34918 -0.17975 0.17993 -0.00243 14 1PX 0.38191 -0.42309 -0.28938 0.29599 0.00000 15 1PY 0.19265 -0.24902 -0.06298 0.12805 -0.00941 16 1PZ -0.19495 0.29955 0.14781 0.01072 0.00117 17 5 H 1S 0.58456 0.57016 -0.46536 -0.28238 -0.01639 18 6 H 1S -0.01639 0.00235 -0.02193 -0.00023 0.58456 19 7 H 1S 0.03702 -0.00112 0.04602 -0.00054 -0.01035 20 8 H 1S -0.01035 0.01141 0.00279 -0.00548 0.03702 21 9 C 1S -0.00286 0.00019 -0.00070 -0.00110 -0.01477 22 1PX -0.01219 0.01971 0.01379 0.01590 -0.00045 23 1PY 0.00003 -0.00409 0.00494 0.00395 -0.01006 24 1PZ 0.00260 -0.02552 -0.00544 -0.02035 0.01034 25 10 H 1S 0.03716 -0.04871 -0.02410 0.01378 0.00564 26 11 H 1S -0.00607 0.00773 0.00546 -0.00763 0.00302 27 12 C 1S -0.01477 -0.01111 -0.00233 -0.04901 -0.00286 28 1PX -0.00046 -0.00974 0.00155 -0.01734 -0.01219 29 1PY 0.01005 -0.02666 -0.00863 -0.02195 -0.00003 30 1PZ 0.01035 0.03511 0.00653 0.08242 0.00260 31 13 H 1S 0.00302 -0.00370 -0.00010 -0.00017 -0.00606 32 14 H 1S 0.00564 0.01047 0.00234 0.02653 0.03716 33 15 C 1S -0.00019 0.00268 0.00099 0.00177 -0.00019 34 1PX -0.00390 0.00836 0.00293 0.00226 -0.00390 35 1PY 0.00886 -0.01365 -0.00571 0.01109 -0.00885 36 1PZ 0.00157 -0.00615 -0.00177 -0.00394 0.00157 37 16 H 1S 0.00605 -0.00985 -0.00378 -0.00056 0.00605 38 17 H 1S 0.00094 -0.00096 -0.00070 0.00099 0.00094 39 18 O 1S -0.00162 0.00072 0.00143 -0.00732 0.01294 40 1PX 0.00893 -0.02234 -0.00023 -0.02894 0.03837 41 1PY -0.00223 0.00438 -0.00015 0.00870 -0.01232 42 1PZ -0.00389 0.00093 0.00232 -0.01018 -0.00442 43 19 O 1S 0.01294 -0.02090 -0.00779 0.00468 -0.00162 44 1PX 0.03836 -0.04964 -0.02560 0.02530 0.00892 45 1PY 0.01233 -0.02128 -0.00938 0.00448 0.00223 46 1PZ -0.00443 0.00944 0.00105 0.00805 -0.00388 47 20 C 1S -0.01459 0.03477 -0.00258 0.04787 -0.01468 48 1PX -0.00851 0.02990 -0.00180 0.04496 0.01249 49 1PY 0.00813 0.00526 -0.00734 0.03844 -0.01051 50 1PZ -0.00475 0.02369 -0.00689 0.04888 -0.01071 51 21 H 1S 0.00202 -0.00363 0.00225 -0.00742 0.00147 52 22 C 1S -0.01468 0.02042 0.00845 -0.00776 -0.01458 53 1PX 0.01248 -0.03025 -0.00112 -0.02447 -0.00851 54 1PY 0.01051 -0.02341 -0.00185 0.00432 -0.00813 55 1PZ -0.01071 0.02806 0.00631 -0.01205 -0.00475 56 23 H 1S 0.00148 0.00248 -0.00049 0.01021 0.00202 6 7 8 9 10 6 1PX 1.02951 7 1PY 0.02908 1.01271 8 1PZ -0.00445 -0.01924 1.01030 9 3 C 1S -0.34922 0.17954 0.18005 1.09982 10 1PX -0.42326 0.28909 0.29624 -0.00675 0.96222 11 1PY 0.24870 -0.06264 -0.12802 0.05662 0.00941 12 1PZ 0.29973 -0.14777 0.01055 0.00111 0.00028 13 4 C 1S 0.00690 0.00586 -0.00240 -0.03708 -0.00433 14 1PX 0.00474 0.02145 -0.00793 -0.00433 -0.05057 15 1PY -0.01072 0.01416 0.00773 -0.02026 -0.00596 16 1PZ -0.02153 -0.01065 -0.02952 -0.00377 0.00264 17 5 H 1S 0.00234 0.02193 -0.00021 0.04295 0.06605 18 6 H 1S 0.57006 0.46570 -0.28201 -0.01980 -0.02613 19 7 H 1S 0.01140 -0.00279 -0.00549 0.53546 0.02423 20 8 H 1S -0.00111 -0.04602 -0.00058 0.01540 0.00162 21 9 C 1S -0.01111 0.00237 -0.04901 -0.00001 -0.00034 22 1PX -0.00975 -0.00153 -0.01734 -0.00033 0.00051 23 1PY 0.02663 -0.00864 0.02189 -0.00262 0.00196 24 1PZ 0.03513 -0.00659 0.08243 0.00412 0.00083 25 10 H 1S 0.01047 -0.00236 0.02653 0.01750 -0.00129 26 11 H 1S -0.00370 0.00010 -0.00018 0.01808 -0.00382 27 12 C 1S 0.00020 0.00070 -0.00110 0.19719 -0.03129 28 1PX 0.01971 -0.01380 0.01589 0.02627 0.08492 29 1PY 0.00411 0.00493 -0.00393 0.13358 -0.01978 30 1PZ -0.02552 0.00545 -0.02034 -0.41752 0.05691 31 13 H 1S 0.00772 -0.00545 -0.00764 -0.00629 0.01389 32 14 H 1S -0.04871 0.02408 0.01380 -0.00414 -0.01166 33 15 C 1S 0.00268 -0.00099 0.00178 0.00889 -0.01851 34 1PX 0.00836 -0.00292 0.00226 0.01111 -0.01926 35 1PY 0.01365 -0.00569 -0.01110 0.00865 -0.02614 36 1PZ -0.00615 0.00177 -0.00394 -0.01220 0.02113 37 16 H 1S -0.00985 0.00378 -0.00055 -0.00639 0.00870 38 17 H 1S -0.00096 0.00070 0.00099 0.00662 -0.00876 39 18 O 1S -0.02090 0.00778 0.00469 -0.00007 0.00836 40 1PX -0.04966 0.02557 0.02532 -0.04815 0.06039 41 1PY 0.02127 -0.00937 -0.00448 -0.00536 -0.01609 42 1PZ 0.00943 -0.00105 0.00806 -0.05637 0.06130 43 19 O 1S 0.00072 -0.00142 -0.00732 0.00219 -0.00562 44 1PX -0.02233 0.00025 -0.02893 0.00737 -0.01619 45 1PY -0.00438 -0.00014 -0.00871 0.00320 -0.00993 46 1PZ 0.00093 -0.00231 -0.01017 -0.00847 0.00905 47 20 C 1S 0.02042 -0.00844 -0.00777 0.20820 -0.36490 48 1PX -0.03028 0.00114 -0.02447 0.30792 -0.37703 49 1PY 0.02338 -0.00184 -0.00432 0.13927 -0.22901 50 1PZ 0.02806 -0.00629 -0.01205 0.24684 -0.37325 51 21 H 1S 0.00249 0.00047 0.01019 -0.02368 0.03730 52 22 C 1S 0.03476 0.00255 0.04787 -0.00739 0.01257 53 1PX 0.02991 0.00177 0.04499 0.00212 -0.00548 54 1PY -0.00527 -0.00730 -0.03844 -0.01004 0.02632 55 1PZ 0.02368 0.00685 0.04886 -0.00515 0.01086 56 23 H 1S -0.00363 -0.00225 -0.00743 0.02220 -0.03768 11 12 13 14 15 11 1PY 1.07545 12 1PZ -0.00624 0.98450 13 4 C 1S 0.02026 -0.00376 1.09982 14 1PX 0.00595 0.00263 -0.00673 0.96221 15 1PY 0.00083 -0.00193 -0.05662 -0.00943 1.07543 16 1PZ 0.00197 -0.05953 0.00107 0.00028 0.00631 17 5 H 1S -0.03374 -0.03493 -0.01981 -0.02613 -0.01026 18 6 H 1S 0.01024 0.01554 0.04295 0.06603 0.03378 19 7 H 1S 0.82348 -0.01018 0.01540 0.00162 0.00720 20 8 H 1S -0.00720 0.00137 0.53546 0.02444 -0.82346 21 9 C 1S 0.00889 0.00314 0.19719 -0.03130 0.15907 22 1PX -0.00067 -0.00116 0.02626 0.08492 0.01682 23 1PY 0.01855 -0.02328 -0.13327 0.01974 -0.01065 24 1PZ 0.01146 0.00714 -0.41761 0.05692 -0.26547 25 10 H 1S -0.01158 0.03354 -0.00414 -0.01166 -0.00382 26 11 H 1S -0.01191 0.03301 -0.00629 0.01389 -0.00458 27 12 C 1S -0.15938 0.39424 -0.00001 -0.00033 -0.00889 28 1PX -0.01686 0.05118 -0.00033 0.00051 0.00067 29 1PY -0.01105 0.25583 0.00262 -0.00197 0.01854 30 1PZ 0.26597 -0.64923 0.00412 0.00084 -0.01146 31 13 H 1S 0.00458 -0.00344 0.01809 -0.00382 0.01189 32 14 H 1S 0.00382 -0.00374 0.01749 -0.00129 0.01155 33 15 C 1S -0.00519 -0.01034 0.00890 -0.01853 0.00520 34 1PX -0.00607 -0.01115 0.01112 -0.01928 0.00608 35 1PY 0.00213 -0.00257 -0.00866 0.02616 0.00212 36 1PZ 0.00581 0.01042 -0.01221 0.02115 -0.00582 37 16 H 1S 0.00196 0.00646 -0.00639 0.00870 -0.00197 38 17 H 1S -0.00558 -0.00792 0.00662 -0.00875 0.00558 39 18 O 1S -0.00997 -0.01140 0.00219 -0.00563 0.00071 40 1PX 0.01955 0.03049 0.00738 -0.01621 0.00771 41 1PY 0.00203 0.01239 -0.00320 0.00994 -0.00370 42 1PZ 0.03612 0.05210 -0.00847 0.00906 -0.00936 43 19 O 1S -0.00070 -0.00123 -0.00008 0.00837 0.00997 44 1PX -0.00770 -0.00971 -0.04815 0.06038 -0.01957 45 1PY -0.00369 -0.00506 0.00535 0.01611 0.00204 46 1PZ 0.00935 0.00845 -0.05635 0.06129 -0.03613 47 20 C 1S -0.15950 -0.22178 -0.00739 0.01258 -0.01816 48 1PX -0.20810 -0.31479 0.00213 -0.00550 0.01245 49 1PY -0.00718 -0.14049 0.01004 -0.02632 0.02783 50 1PZ -0.14636 -0.14648 -0.00515 0.01085 0.00501 51 21 H 1S 0.01496 0.01862 0.02219 -0.03767 0.01538 52 22 C 1S 0.01815 0.00492 0.20821 -0.36497 0.15958 53 1PX -0.01244 -0.00423 0.30800 -0.37725 0.20826 54 1PY 0.02783 0.02240 -0.13936 0.22919 -0.00729 55 1PZ -0.00500 0.00399 0.24669 -0.37307 0.14634 56 23 H 1S -0.01538 -0.02276 -0.02368 0.03731 -0.01497 16 17 18 19 20 16 1PZ 0.98451 17 5 H 1S 0.01554 0.85345 18 6 H 1S -0.03491 -0.00688 0.85345 19 7 H 1S 0.00137 -0.01185 -0.01149 0.86011 20 8 H 1S -0.01080 -0.01149 -0.01185 0.00531 0.86011 21 9 C 1S 0.39436 0.01851 0.00681 0.03331 -0.01103 22 1PX 0.05120 0.00305 -0.00117 0.00005 -0.00101 23 1PY -0.25536 -0.01027 0.00328 0.05815 -0.00279 24 1PZ -0.64963 -0.03685 -0.00490 -0.00446 0.01200 25 10 H 1S -0.00373 -0.00664 0.00644 -0.00482 -0.00049 26 11 H 1S -0.00345 0.00549 0.00091 -0.00507 -0.00273 27 12 C 1S 0.00313 0.00681 0.01851 -0.01103 0.03331 28 1PX -0.00117 -0.00117 0.00305 -0.00101 0.00007 29 1PY 0.02329 -0.00327 0.01030 0.00278 -0.05815 30 1PZ 0.00715 -0.00490 -0.03685 0.01200 -0.00451 31 13 H 1S 0.03303 0.00091 0.00549 -0.00273 -0.00507 32 14 H 1S 0.03354 0.00644 -0.00664 -0.00048 -0.00482 33 15 C 1S -0.01035 0.00078 0.00077 -0.00324 -0.00324 34 1PX -0.01115 0.00112 0.00111 -0.00228 -0.00228 35 1PY 0.00258 -0.00654 0.00653 0.00595 -0.00594 36 1PZ 0.01042 -0.00122 -0.00122 0.00326 0.00326 37 16 H 1S 0.00645 -0.00077 -0.00077 -0.00082 -0.00081 38 17 H 1S -0.00791 0.00065 0.00065 0.00013 0.00013 39 18 O 1S -0.00124 0.00353 -0.00373 -0.00231 0.00268 40 1PX -0.00972 0.00538 -0.01188 -0.00554 -0.00668 41 1PY 0.00506 -0.00259 0.00432 0.00013 0.00683 42 1PZ 0.00845 -0.00026 -0.00452 0.00642 0.00599 43 19 O 1S -0.01138 -0.00373 0.00353 0.00268 -0.00230 44 1PX 0.03047 -0.01188 0.00538 -0.00668 -0.00553 45 1PY -0.01239 -0.00433 0.00259 -0.00682 -0.00013 46 1PZ 0.05205 -0.00452 -0.00026 0.00599 0.00642 47 20 C 1S 0.00491 0.00350 0.02437 -0.00839 0.03692 48 1PX -0.00423 0.00780 0.02190 -0.02223 0.00139 49 1PY -0.02237 -0.00491 0.01369 0.01116 -0.05761 50 1PZ 0.00398 -0.00092 0.02648 -0.00195 0.00177 51 21 H 1S -0.02273 0.00297 0.00143 -0.00224 -0.00705 52 22 C 1S -0.22162 0.02437 0.00350 0.03692 -0.00839 53 1PX -0.31466 0.02191 0.00780 0.00139 -0.02222 54 1PY 0.14048 -0.01370 0.00491 0.05761 -0.01115 55 1PZ -0.14617 0.02647 -0.00092 0.00179 -0.00196 56 23 H 1S 0.01861 0.00143 0.00297 -0.00705 -0.00225 21 22 23 24 25 21 9 C 1S 1.09256 22 1PX -0.00583 1.14963 23 1PY -0.02464 0.00258 1.00043 24 1PZ 0.04299 0.00702 -0.03354 1.01393 25 10 H 1S 0.51229 -0.71672 -0.28003 0.33739 0.85900 26 11 H 1S 0.51297 0.66779 -0.27743 0.43145 0.01762 27 12 C 1S 0.20380 0.00195 0.43998 -0.02345 -0.00860 28 1PX 0.00213 0.06392 -0.00118 -0.00482 0.00649 29 1PY -0.43996 0.00151 -0.74771 0.00361 0.00761 30 1PZ -0.02376 -0.00482 -0.00421 0.09919 0.00888 31 13 H 1S -0.00526 -0.00696 -0.00703 0.00406 0.03971 32 14 H 1S -0.00860 0.00650 -0.00761 0.00887 -0.02285 33 15 C 1S -0.00863 0.01249 0.00263 -0.00703 0.00125 34 1PX 0.00055 -0.00163 0.00067 -0.00654 0.00872 35 1PY -0.00372 0.00250 0.00275 0.00695 -0.00462 36 1PZ -0.01403 0.01837 0.00767 -0.00769 0.00361 37 16 H 1S 0.00326 -0.00613 0.00083 0.00365 0.00199 38 17 H 1S -0.00140 -0.00708 0.00208 0.00065 0.02865 39 18 O 1S 0.00010 0.00090 -0.00105 -0.00150 -0.00034 40 1PX 0.00280 0.00263 0.00091 -0.00480 -0.00368 41 1PY -0.00101 -0.00118 0.00213 0.00447 0.00179 42 1PZ 0.00544 -0.00377 0.00166 -0.00247 -0.00102 43 19 O 1S -0.00722 0.00571 0.00385 0.00578 0.00221 44 1PX -0.01751 0.00308 0.00854 0.01510 0.00884 45 1PY -0.00822 0.00261 0.00512 0.01306 -0.00489 46 1PZ -0.00623 0.00208 0.00156 -0.01230 0.01526 47 20 C 1S -0.01767 -0.00313 -0.00574 0.01846 0.00560 48 1PX -0.01109 -0.00179 -0.01162 0.00895 0.00353 49 1PY 0.00490 0.00243 -0.00488 -0.00651 0.00059 50 1PZ -0.01061 -0.00460 -0.00277 0.01010 0.00501 51 21 H 1S 0.00845 -0.00054 0.00299 -0.00623 0.00205 52 22 C 1S 0.00051 0.01429 -0.00209 -0.00263 -0.00985 53 1PX -0.00778 0.02084 0.00431 0.02748 -0.01475 54 1PY -0.00107 -0.01175 0.00677 -0.00261 0.00585 55 1PZ -0.00272 -0.00091 0.00731 0.00445 -0.00774 56 23 H 1S 0.03048 -0.00179 -0.01624 -0.05369 0.00827 26 27 28 29 30 26 11 H 1S 0.86619 27 12 C 1S -0.00526 1.09256 28 1PX -0.00696 -0.00584 1.14962 29 1PY 0.00702 0.02460 -0.00253 1.00039 30 1PZ 0.00406 0.04300 0.00703 0.03353 1.01398 31 13 H 1S -0.02323 0.51296 0.66762 0.27740 0.43174 32 14 H 1S 0.03972 0.51229 -0.71687 0.27950 0.33750 33 15 C 1S 0.00496 -0.00865 0.01251 -0.00263 -0.00704 34 1PX 0.00239 0.00054 -0.00162 -0.00067 -0.00654 35 1PY 0.00010 0.00372 -0.00249 0.00275 -0.00695 36 1PZ 0.00249 -0.01405 0.01840 -0.00767 -0.00771 37 16 H 1S -0.00251 0.00327 -0.00615 -0.00083 0.00365 38 17 H 1S 0.00168 -0.00141 -0.00709 -0.00209 0.00065 39 18 O 1S -0.00002 -0.00721 0.00571 -0.00385 0.00577 40 1PX 0.00205 -0.01749 0.00308 -0.00855 0.01509 41 1PY -0.00130 0.00822 -0.00261 0.00513 -0.01305 42 1PZ -0.00199 -0.00622 0.00207 -0.00154 -0.01228 43 19 O 1S 0.00365 0.00010 0.00090 0.00105 -0.00150 44 1PX 0.00417 0.00280 0.00263 -0.00091 -0.00480 45 1PY 0.00565 0.00101 0.00117 0.00213 -0.00447 46 1PZ -0.00319 0.00544 -0.00378 -0.00166 -0.00247 47 20 C 1S 0.00340 0.00051 0.01430 0.00209 -0.00262 48 1PX 0.00107 -0.00777 0.02083 -0.00432 0.02748 49 1PY -0.00107 0.00107 0.01175 0.00677 0.00262 50 1PZ 0.00138 -0.00273 -0.00089 -0.00731 0.00447 51 21 H 1S 0.00327 0.03048 -0.00179 0.01629 -0.05368 52 22 C 1S 0.03586 -0.01768 -0.00314 0.00572 0.01847 53 1PX 0.04608 -0.01109 -0.00180 0.01162 0.00896 54 1PY -0.01889 -0.00490 -0.00242 -0.00489 0.00651 55 1PZ 0.03335 -0.01061 -0.00460 0.00276 0.01010 56 23 H 1S -0.01337 0.00845 -0.00054 -0.00298 -0.00623 31 32 33 34 35 31 13 H 1S 0.86619 32 14 H 1S 0.01762 0.85901 33 15 C 1S 0.00497 0.00125 1.11956 34 1PX 0.00239 0.00873 -0.10328 0.97485 35 1PY -0.00011 0.00462 -0.00002 0.00003 0.68457 36 1PZ 0.00250 0.00362 0.09269 0.10534 -0.00001 37 16 H 1S -0.00252 0.00199 0.55530 -0.76151 -0.00007 38 17 H 1S 0.00168 0.02871 0.56217 0.15686 -0.00004 39 18 O 1S 0.00364 0.00221 0.06676 0.12044 0.24992 40 1PX 0.00416 0.00883 -0.14361 -0.02853 -0.27028 41 1PY -0.00565 0.00488 -0.34633 -0.38582 -0.44749 42 1PZ -0.00320 0.01524 0.13847 0.13845 0.31773 43 19 O 1S -0.00002 -0.00034 0.06676 0.12050 -0.24988 44 1PX 0.00204 -0.00368 -0.14369 -0.02868 0.27038 45 1PY 0.00130 -0.00180 0.34628 0.38591 -0.44727 46 1PZ -0.00199 -0.00103 0.13851 0.13856 -0.31769 47 20 C 1S 0.03586 -0.00985 0.01531 -0.00685 0.04058 48 1PX 0.04607 -0.01475 -0.03948 0.01274 0.05173 49 1PY 0.01888 -0.00585 0.05113 0.02393 -0.03333 50 1PZ 0.03337 -0.00775 0.01492 -0.01431 -0.05032 51 21 H 1S -0.01337 0.00827 0.03620 0.03560 0.06565 52 22 C 1S 0.00340 0.00560 0.01531 -0.00684 -0.04058 53 1PX 0.00107 0.00353 -0.03947 0.01274 -0.05172 54 1PY 0.00107 -0.00060 -0.05114 -0.02392 -0.03336 55 1PZ 0.00139 0.00501 0.01491 -0.01434 0.05029 56 23 H 1S 0.00327 0.00205 0.03618 0.03560 -0.06561 36 37 38 39 40 36 1PZ 0.99104 37 16 H 1S -0.25813 0.86819 38 17 H 1S 0.78540 -0.05599 0.88841 39 18 O 1S -0.10682 -0.00543 0.00867 1.85767 40 1PX 0.12628 0.02172 -0.04572 -0.10572 1.41705 41 1PY 0.34299 0.04591 0.03285 0.24185 0.00038 42 1PZ -0.01459 0.05409 -0.08857 -0.00748 0.28191 43 19 O 1S -0.10685 -0.00543 0.00866 0.02702 -0.03401 44 1PX 0.12639 0.02174 -0.04572 -0.03401 -0.03704 45 1PY -0.34301 -0.04591 -0.03286 -0.00724 -0.01478 46 1PZ -0.01466 0.05410 -0.08857 0.04480 -0.00429 47 20 C 1S -0.00187 0.03795 0.01211 0.07615 0.34365 48 1PX -0.00153 -0.05685 -0.03056 -0.24957 -0.54673 49 1PY -0.03069 0.01232 -0.00052 0.08008 0.21278 50 1PZ 0.00250 0.03938 0.01059 0.13742 0.37177 51 21 H 1S -0.02656 0.00253 -0.00888 -0.01050 0.01599 52 22 C 1S -0.00187 0.03795 0.01211 0.01240 0.00242 53 1PX -0.00155 -0.05683 -0.03057 0.02845 -0.03327 54 1PY 0.03068 -0.01233 0.00049 0.03719 -0.03671 55 1PZ 0.00252 0.03938 0.01061 -0.02008 0.00939 56 23 H 1S -0.02656 0.00254 -0.00888 0.01644 0.03068 41 42 43 44 45 41 1PY 1.42741 42 1PZ 0.11919 1.78511 43 19 O 1S 0.00723 0.04481 1.85768 44 1PX 0.01473 -0.00431 -0.10564 1.41716 45 1PY 0.16599 0.02590 -0.24188 -0.00040 1.42742 46 1PZ -0.02587 0.01702 -0.00745 0.28202 -0.11910 47 20 C 1S -0.13024 -0.12689 0.01240 0.00243 -0.06522 48 1PX 0.26615 0.31225 0.02846 -0.03330 0.02240 49 1PY 0.07959 -0.06307 -0.03718 0.03671 0.06006 50 1PZ -0.13937 -0.02680 -0.02010 0.00940 -0.01575 51 21 H 1S 0.04093 0.05127 0.01646 0.03070 0.02388 52 22 C 1S 0.06523 -0.00162 0.07615 0.34358 0.13035 53 1PX -0.02241 0.03822 -0.24951 -0.54646 -0.26632 54 1PY 0.06004 0.03926 -0.08017 -0.21297 0.07944 55 1PZ 0.01579 -0.02241 0.13746 0.37180 0.13956 56 23 H 1S -0.02385 0.00133 -0.01049 0.01602 -0.04093 46 47 48 49 50 46 1PZ 1.78503 47 20 C 1S -0.00165 1.12716 48 1PX 0.03820 0.07925 0.80625 49 1PY -0.03919 -0.01052 0.05600 0.96561 50 1PZ -0.02240 -0.08150 0.08784 -0.06032 0.99816 51 21 H 1S 0.00132 0.55319 -0.03134 0.33024 -0.73438 52 22 C 1S -0.12694 0.21301 0.00364 -0.43932 0.01574 53 1PX 0.31233 0.00361 0.11234 -0.00681 -0.01406 54 1PY 0.06324 0.43932 0.00689 -0.71659 -0.01562 55 1PZ -0.02695 0.01594 -0.01406 0.01524 0.09521 56 23 H 1S 0.05130 -0.02618 0.01569 0.02207 -0.01328 51 52 53 54 55 51 21 H 1S 0.86241 52 22 C 1S -0.02618 1.12716 53 1PX 0.01571 0.07923 0.80631 54 1PY -0.02205 0.01056 -0.05603 0.96554 55 1PZ -0.01331 -0.08152 0.08787 0.06033 0.99815 56 23 H 1S -0.00813 0.55320 -0.03153 -0.32990 -0.73452 56 56 23 H 1S 0.86242 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12002 2 1PX 0.00000 1.02953 3 1PY 0.00000 0.00000 1.01267 4 1PZ 0.00000 0.00000 0.00000 1.01033 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12002 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 1.02951 7 1PY 0.00000 1.01271 8 1PZ 0.00000 0.00000 1.01030 9 3 C 1S 0.00000 0.00000 0.00000 1.09982 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96222 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 1.07545 12 1PZ 0.00000 0.98450 13 4 C 1S 0.00000 0.00000 1.09982 14 1PX 0.00000 0.00000 0.00000 0.96221 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07543 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 0.98451 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 1.09256 22 1PX 0.00000 1.14963 23 1PY 0.00000 0.00000 1.00043 24 1PZ 0.00000 0.00000 0.00000 1.01393 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85900 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 0.86619 27 12 C 1S 0.00000 1.09256 28 1PX 0.00000 0.00000 1.14962 29 1PY 0.00000 0.00000 0.00000 1.00039 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01398 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 0.86619 32 14 H 1S 0.00000 0.85901 33 15 C 1S 0.00000 0.00000 1.11956 34 1PX 0.00000 0.00000 0.00000 0.97485 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68457 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 0.99104 37 16 H 1S 0.00000 0.86819 38 17 H 1S 0.00000 0.00000 0.88841 39 18 O 1S 0.00000 0.00000 0.00000 1.85767 40 1PX 0.00000 0.00000 0.00000 0.00000 1.41705 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 1.42741 42 1PZ 0.00000 1.78511 43 19 O 1S 0.00000 0.00000 1.85768 44 1PX 0.00000 0.00000 0.00000 1.41716 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42742 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 1.78503 47 20 C 1S 0.00000 1.12716 48 1PX 0.00000 0.00000 0.80625 49 1PY 0.00000 0.00000 0.00000 0.96561 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99816 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 0.86241 52 22 C 1S 0.00000 1.12716 53 1PX 0.00000 0.00000 0.80631 54 1PY 0.00000 0.00000 0.00000 0.96554 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99815 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.86242 Gross orbital populations: 1 1 1 C 1S 1.12002 2 1PX 1.02953 3 1PY 1.01267 4 1PZ 1.01033 5 2 C 1S 1.12002 6 1PX 1.02951 7 1PY 1.01271 8 1PZ 1.01030 9 3 C 1S 1.09982 10 1PX 0.96222 11 1PY 1.07545 12 1PZ 0.98450 13 4 C 1S 1.09982 14 1PX 0.96221 15 1PY 1.07543 16 1PZ 0.98451 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 1.09256 22 1PX 1.14963 23 1PY 1.00043 24 1PZ 1.01393 25 10 H 1S 0.85900 26 11 H 1S 0.86619 27 12 C 1S 1.09256 28 1PX 1.14962 29 1PY 1.00039 30 1PZ 1.01398 31 13 H 1S 0.86619 32 14 H 1S 0.85901 33 15 C 1S 1.11956 34 1PX 0.97485 35 1PY 0.68457 36 1PZ 0.99104 37 16 H 1S 0.86819 38 17 H 1S 0.88841 39 18 O 1S 1.85767 40 1PX 1.41705 41 1PY 1.42741 42 1PZ 1.78511 43 19 O 1S 1.85768 44 1PX 1.41716 45 1PY 1.42742 46 1PZ 1.78503 47 20 C 1S 1.12716 48 1PX 0.80625 49 1PY 0.96561 50 1PZ 0.99816 51 21 H 1S 0.86241 52 22 C 1S 1.12716 53 1PX 0.80631 54 1PY 0.96554 55 1PZ 0.99815 56 23 H 1S 0.86242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172549 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172547 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121970 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853446 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853446 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 0.860113 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866189 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256555 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 0.866187 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859015 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770024 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.868187 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.888415 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.487256 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 6.487280 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.897186 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862406 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897172 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862421 Mulliken charges: 1 1 C -0.172549 2 C -0.172547 3 C -0.121978 4 C -0.121970 5 H 0.146554 6 H 0.146554 7 H 0.139891 8 H 0.139887 9 C -0.256550 10 H 0.141000 11 H 0.133811 12 C -0.256555 13 H 0.133813 14 H 0.140985 15 C 0.229976 16 H 0.131813 17 H 0.111585 18 O -0.487256 19 O -0.487280 20 C 0.102814 21 H 0.137594 22 C 0.102828 23 H 0.137579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025995 2 C -0.025993 3 C 0.017913 4 C 0.017918 9 C 0.018261 12 C 0.018243 15 C 0.473374 18 O -0.487256 19 O -0.487280 20 C 0.240408 22 C 0.240407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5908 Y= 0.0001 Z= 0.3979 Tot= 1.6398 N-N= 3.891389325945D+02 E-N=-7.018328640002D+02 KE=-3.769814554339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162128 -1.094221 2 O -1.105392 -1.059304 3 O -1.046902 -0.881973 4 O -0.970479 -0.983333 5 O -0.959443 -0.976160 6 O -0.949985 -0.960828 7 O -0.859099 -0.813242 8 O -0.807128 -0.777491 9 O -0.773777 -0.781780 10 O -0.761340 -0.786006 11 O -0.665108 -0.657220 12 O -0.649199 -0.634808 13 O -0.635990 -0.623936 14 O -0.615169 -0.556092 15 O -0.565729 -0.555896 16 O -0.562650 -0.550479 17 O -0.556624 -0.521066 18 O -0.518061 -0.489211 19 O -0.517970 -0.521097 20 O -0.502754 -0.524950 21 O -0.492223 -0.459367 22 O -0.487742 -0.515413 23 O -0.470585 -0.349443 24 O -0.469402 -0.462444 25 O -0.436400 -0.439733 26 O -0.414154 -0.436458 27 O -0.413696 -0.434104 28 O -0.381258 -0.379953 29 O -0.380550 -0.322388 30 O -0.356158 -0.300676 31 V 0.028499 -0.286010 32 V 0.059867 -0.202329 33 V 0.080311 -0.165515 34 V 0.110943 -0.172306 35 V 0.121927 -0.226904 36 V 0.125439 -0.213437 37 V 0.134111 -0.204955 38 V 0.139397 -0.229525 39 V 0.144842 -0.210634 40 V 0.146864 -0.197219 41 V 0.154388 -0.242801 42 V 0.165694 -0.116046 43 V 0.174603 -0.234559 44 V 0.186254 -0.276512 45 V 0.192542 -0.271165 46 V 0.195956 -0.249818 47 V 0.202107 -0.273177 48 V 0.202839 -0.250589 49 V 0.205070 -0.251651 50 V 0.209099 -0.272268 51 V 0.221521 -0.255637 52 V 0.222376 -0.252581 53 V 0.223400 -0.246740 54 V 0.224601 -0.216089 55 V 0.233895 -0.269879 56 V 0.234404 -0.279213 Total kinetic energy from orbitals=-3.769814554339D+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 -0.000002121 -0.000000456 0.000020459 2 6 -0.000002014 -0.000002774 0.000019079 3 6 -0.000010831 -0.000000187 -0.000001333 4 6 -0.000011943 0.000000504 0.000000120 5 1 0.000001613 -0.000001118 0.000002161 6 1 0.000001848 0.000000988 0.000001914 7 1 -0.000000869 0.000000173 -0.000000120 8 1 -0.000001035 -0.000000070 0.000000121 9 6 -0.000024810 0.000000783 -0.000000525 10 1 -0.000002084 -0.000000239 -0.000000145 11 1 -0.000002198 0.000000068 0.000000446 12 6 -0.000021740 0.000001185 -0.000001152 13 1 -0.000001661 -0.000000190 0.000000122 14 1 -0.000001571 0.000000742 0.000000022 15 6 0.000095501 -0.000004644 0.000098165 16 1 0.000002980 -0.000001215 0.000025814 17 1 0.000026305 -0.000000144 0.000005346 18 8 -0.000023680 -0.000014764 -0.000061293 19 8 -0.000025185 0.000018478 -0.000066202 20 6 0.000000506 0.000002929 -0.000019380 21 1 0.000000822 0.000000559 -0.000001422 22 6 0.000001057 -0.000000375 -0.000020589 23 1 0.000001111 -0.000000231 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098165 RMS 0.000021893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066826 RMS 0.000020352 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 0.01252 0.01617 Eigenvalues --- 0.01886 0.01898 0.02727 0.03111 0.03628 Eigenvalues --- 0.03939 0.04345 0.04369 0.04909 0.04954 Eigenvalues --- 0.05166 0.05227 0.05500 0.06856 0.07162 Eigenvalues --- 0.07700 0.07759 0.07850 0.07850 0.08384 Eigenvalues --- 0.08431 0.08737 0.09519 0.10105 0.10377 Eigenvalues --- 0.11522 0.11984 0.12057 0.15986 0.15998 Eigenvalues --- 0.16291 0.18926 0.20794 0.23755 0.24149 Eigenvalues --- 0.25438 0.25788 0.27146 0.27715 0.27807 Eigenvalues --- 0.29934 0.32905 0.32905 0.32937 0.32938 Eigenvalues --- 0.33156 0.33156 0.33290 0.33290 0.33736 Eigenvalues --- 0.33785 0.36164 0.36216 0.36217 0.36271 Eigenvalues --- 0.39156 0.39382 0.50945 RFO step: Lambda=-2.05370899D-06 EMin= 3.62528959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00186143 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 0.00002 0.00000 -0.00003 -0.00002 2.53606 R2 2.86815 0.00000 0.00000 -0.00006 -0.00006 2.86809 R3 2.03744 0.00000 0.00000 0.00000 0.00000 2.03745 R4 2.86814 0.00000 0.00000 -0.00005 -0.00004 2.86810 R5 2.03744 0.00000 0.00000 0.00000 0.00000 2.03745 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93038 0.00000 0.00000 0.00001 0.00001 2.93038 R8 2.93620 -0.00002 0.00000 -0.00007 -0.00007 2.93613 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93037 0.00000 0.00000 0.00003 0.00003 2.93040 R11 2.93620 -0.00002 0.00000 -0.00008 -0.00008 2.93612 R12 2.08779 0.00000 0.00000 0.00001 0.00001 2.08780 R13 2.08546 0.00000 0.00000 0.00000 0.00000 2.08545 R14 2.91798 -0.00001 0.00000 0.00005 0.00005 2.91803 R15 2.08546 0.00000 0.00000 0.00000 0.00000 2.08545 R16 2.08779 0.00000 0.00000 0.00000 0.00000 2.08779 R17 2.07778 -0.00001 0.00000 -0.00003 -0.00003 2.07776 R18 2.07694 0.00001 0.00000 0.00003 0.00003 2.07697 R19 2.71841 0.00001 0.00000 -0.00007 -0.00007 2.71834 R20 2.71842 0.00000 0.00000 -0.00008 -0.00008 2.71834 R21 2.72829 -0.00004 0.00000 -0.00006 -0.00006 2.72823 R22 2.72832 -0.00004 0.00000 -0.00007 -0.00007 2.72824 R23 2.09162 0.00000 0.00000 0.00000 0.00000 2.09162 R24 2.94295 -0.00003 0.00000 0.00009 0.00009 2.94304 R25 2.09161 0.00000 0.00000 0.00000 0.00000 2.09162 A1 1.99983 0.00000 0.00000 0.00002 0.00002 1.99985 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08002 0.00000 0.00000 -0.00001 -0.00001 2.08001 A4 1.99981 0.00000 0.00000 0.00002 0.00002 1.99984 A5 2.20323 0.00000 0.00000 -0.00001 -0.00001 2.20322 A6 2.08003 0.00000 0.00000 -0.00002 -0.00002 2.08001 A7 1.97473 0.00000 0.00000 0.00003 0.00003 1.97475 A8 1.87419 0.00000 0.00000 0.00002 0.00002 1.87421 A9 1.84530 0.00002 0.00000 0.00031 0.00031 1.84561 A10 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A11 1.92797 0.00001 0.00000 0.00000 0.00000 1.92798 A12 1.90712 -0.00003 0.00000 -0.00036 -0.00036 1.90677 A13 1.97471 0.00000 0.00000 0.00003 0.00003 1.97474 A14 1.87416 0.00000 0.00000 0.00004 0.00004 1.87420 A15 1.84538 0.00002 0.00000 0.00026 0.00026 1.84565 A16 1.93132 0.00000 0.00000 0.00000 0.00000 1.93132 A17 1.92798 0.00001 0.00000 0.00000 0.00000 1.92798 A18 1.90707 -0.00003 0.00000 -0.00034 -0.00034 1.90673 A19 1.90671 0.00000 0.00000 -0.00001 -0.00001 1.90671 A20 1.91173 0.00000 0.00000 0.00001 0.00001 1.91173 A21 1.91981 0.00000 0.00000 0.00001 0.00001 1.91982 A22 1.85924 0.00000 0.00000 0.00000 0.00000 1.85924 A23 1.93592 0.00000 0.00000 0.00000 0.00000 1.93592 A24 1.92937 0.00000 0.00000 0.00000 0.00000 1.92937 A25 1.91984 0.00000 0.00000 -0.00002 -0.00002 1.91983 A26 1.91172 0.00000 0.00000 0.00002 0.00002 1.91174 A27 1.90672 0.00000 0.00000 -0.00002 -0.00002 1.90670 A28 1.92936 0.00000 0.00000 0.00002 0.00002 1.92938 A29 1.93592 0.00000 0.00000 -0.00001 -0.00001 1.93592 A30 1.85923 0.00000 0.00000 0.00000 0.00000 1.85923 A31 2.01646 0.00000 0.00000 0.00006 0.00006 2.01651 A32 1.87359 -0.00002 0.00000 -0.00008 -0.00008 1.87351 A33 1.87361 -0.00002 0.00000 -0.00007 -0.00007 1.87354 A34 1.91127 0.00001 0.00000 0.00021 0.00021 1.91148 A35 1.91124 0.00001 0.00000 0.00020 0.00020 1.91144 A36 1.87215 0.00002 0.00000 -0.00036 -0.00037 1.87178 A37 1.91157 -0.00004 0.00000 -0.00034 -0.00034 1.91123 A38 1.91160 -0.00004 0.00000 -0.00037 -0.00037 1.91123 A39 1.95029 -0.00007 0.00000 -0.00079 -0.00079 1.94950 A40 1.95084 0.00003 0.00000 0.00039 0.00039 1.95123 A41 1.91458 0.00001 0.00000 0.00001 0.00001 1.91458 A42 1.81486 0.00003 0.00000 0.00032 0.00032 1.81518 A43 1.83691 0.00002 0.00000 -0.00015 -0.00015 1.83675 A44 1.99156 -0.00002 0.00000 0.00016 0.00016 1.99173 A45 1.95023 -0.00007 0.00000 -0.00082 -0.00082 1.94942 A46 1.91459 0.00001 0.00000 -0.00001 -0.00001 1.91459 A47 1.95085 0.00003 0.00000 0.00042 0.00042 1.95127 A48 1.83691 0.00002 0.00000 -0.00014 -0.00014 1.83677 A49 1.81489 0.00003 0.00000 0.00031 0.00031 1.81521 A50 1.99156 -0.00002 0.00000 0.00017 0.00017 1.99172 D1 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00003 D2 3.12515 0.00000 0.00000 -0.00004 -0.00004 3.12511 D3 -3.12523 0.00000 0.00000 0.00012 0.00012 -3.12511 D4 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D5 -3.13981 0.00000 0.00000 -0.00005 -0.00005 -3.13987 D6 -1.00358 0.00001 0.00000 -0.00001 -0.00001 -1.00359 D7 1.03106 -0.00002 0.00000 -0.00025 -0.00025 1.03081 D8 -0.01340 0.00000 0.00000 -0.00007 -0.00007 -0.01347 D9 2.12283 0.00001 0.00000 -0.00002 -0.00002 2.12281 D10 -2.12571 -0.00002 0.00000 -0.00026 -0.00026 -2.12597 D11 3.13987 0.00000 0.00000 -0.00005 -0.00005 3.13982 D12 1.00363 -0.00001 0.00000 -0.00007 -0.00007 1.00356 D13 -1.03106 0.00002 0.00000 0.00018 0.00018 -1.03088 D14 0.01340 0.00000 0.00000 0.00008 0.00008 0.01348 D15 -2.12285 -0.00001 0.00000 0.00006 0.00006 -2.12278 D16 2.12566 0.00002 0.00000 0.00031 0.00031 2.12597 D17 -0.95469 0.00000 0.00000 -0.00006 -0.00006 -0.95475 D18 1.16926 0.00000 0.00000 -0.00004 -0.00004 1.16922 D19 -3.08356 0.00000 0.00000 -0.00004 -0.00004 -3.08359 D20 -3.11765 0.00000 0.00000 -0.00010 -0.00010 -3.11775 D21 -0.99370 0.00000 0.00000 -0.00008 -0.00008 -0.99378 D22 1.03667 -0.00001 0.00000 -0.00008 -0.00008 1.03659 D23 1.03894 0.00001 0.00000 0.00013 0.00013 1.03907 D24 -3.12029 0.00001 0.00000 0.00016 0.00016 -3.12014 D25 -1.08993 0.00001 0.00000 0.00016 0.00016 -1.08977 D26 3.00707 -0.00003 0.00000 -0.00101 -0.00102 3.00605 D27 -1.25032 -0.00002 0.00000 -0.00087 -0.00087 -1.25120 D28 0.97677 -0.00002 0.00000 -0.00036 -0.00036 0.97641 D29 -1.13379 -0.00001 0.00000 -0.00079 -0.00079 -1.13458 D30 0.89201 0.00000 0.00000 -0.00064 -0.00064 0.89136 D31 3.11910 0.00000 0.00000 -0.00013 -0.00013 3.11897 D32 0.99481 -0.00003 0.00000 -0.00102 -0.00102 0.99379 D33 3.02061 -0.00001 0.00000 -0.00088 -0.00088 3.01973 D34 -1.03548 -0.00001 0.00000 -0.00037 -0.00037 -1.03585 D35 3.08373 0.00000 0.00000 -0.00015 -0.00015 3.08357 D36 -1.16908 0.00000 0.00000 -0.00016 -0.00016 -1.16923 D37 0.95488 0.00000 0.00000 -0.00015 -0.00015 0.95473 D38 -1.03653 0.00000 0.00000 -0.00009 -0.00009 -1.03663 D39 0.99385 0.00000 0.00000 -0.00010 -0.00010 0.99375 D40 3.11781 0.00000 0.00000 -0.00009 -0.00009 3.11772 D41 1.09004 -0.00001 0.00000 -0.00031 -0.00031 1.08972 D42 3.12042 -0.00001 0.00000 -0.00032 -0.00032 3.12010 D43 -1.03881 -0.00001 0.00000 -0.00031 -0.00031 -1.03912 D44 -3.00665 0.00003 0.00000 0.00071 0.00071 -3.00594 D45 -0.97638 0.00001 0.00000 0.00005 0.00005 -0.97633 D46 1.25073 0.00002 0.00000 0.00058 0.00058 1.25130 D47 1.13417 0.00001 0.00000 0.00051 0.00051 1.13468 D48 -3.11875 0.00000 0.00000 -0.00015 -0.00015 -3.11890 D49 -0.89164 0.00000 0.00000 0.00038 0.00038 -0.89126 D50 -0.99441 0.00002 0.00000 0.00073 0.00073 -0.99368 D51 1.03586 0.00001 0.00000 0.00007 0.00007 1.03593 D52 -3.02022 0.00001 0.00000 0.00060 0.00060 -3.01962 D53 -0.00014 0.00000 0.00000 0.00016 0.00016 0.00002 D54 -2.11355 0.00000 0.00000 0.00013 0.00013 -2.11341 D55 2.11129 0.00000 0.00000 0.00013 0.00013 2.11141 D56 -2.11154 0.00000 0.00000 0.00017 0.00017 -2.11137 D57 2.05824 0.00000 0.00000 0.00014 0.00014 2.05838 D58 -0.00011 0.00000 0.00000 0.00013 0.00013 0.00002 D59 2.11327 0.00000 0.00000 0.00018 0.00018 2.11344 D60 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 D61 -2.05849 0.00000 0.00000 0.00014 0.00014 -2.05835 D62 -2.31966 -0.00004 0.00000 -0.00340 -0.00340 -2.32306 D63 1.76195 -0.00003 0.00000 -0.00355 -0.00356 1.75839 D64 -0.31072 -0.00006 0.00000 -0.00370 -0.00370 -0.31442 D65 2.31942 0.00004 0.00000 0.00352 0.00352 2.32295 D66 -1.76219 0.00003 0.00000 0.00368 0.00368 -1.75852 D67 0.31049 0.00006 0.00000 0.00383 0.00383 0.31433 D68 -1.88771 0.00004 0.00000 0.00263 0.00263 -1.88508 D69 2.28845 0.00003 0.00000 0.00239 0.00239 2.29085 D70 0.18924 0.00003 0.00000 0.00213 0.00213 0.19136 D71 1.88825 -0.00005 0.00000 -0.00297 -0.00297 1.88528 D72 -0.18869 -0.00003 0.00000 -0.00244 -0.00244 -0.19113 D73 -2.28791 -0.00003 0.00000 -0.00271 -0.00271 -2.29062 D74 -0.00027 0.00000 0.00000 0.00022 0.00022 -0.00005 D75 2.10032 -0.00006 0.00000 -0.00083 -0.00083 2.09949 D76 -2.20447 -0.00003 0.00000 -0.00046 -0.00046 -2.20493 D77 -2.10092 0.00007 0.00000 0.00124 0.00124 -2.09968 D78 -0.00033 0.00000 0.00000 0.00019 0.00019 -0.00014 D79 1.97806 0.00003 0.00000 0.00056 0.00056 1.97863 D80 2.20390 0.00003 0.00000 0.00087 0.00087 2.20477 D81 -1.97869 -0.00003 0.00000 -0.00018 -0.00018 -1.97887 D82 -0.00030 0.00000 0.00000 0.00019 0.00019 -0.00011 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013242 0.001800 NO RMS Displacement 0.001862 0.001200 NO Predicted change in Energy=-1.026308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615143 0.318630 0.000612 2 6 0 -2.636649 1.659020 0.063226 3 6 0 -3.865133 2.239879 0.739198 4 6 0 -3.823406 -0.361732 0.617625 5 1 0 -1.830608 -0.287041 -0.423793 6 1 0 -1.872529 2.326410 -0.301687 7 1 0 -3.857511 3.346255 0.779418 8 1 0 -3.780311 -1.466225 0.554520 9 6 0 -3.909807 0.098772 2.095850 10 1 0 -4.815335 -0.332365 2.559267 11 1 0 -3.048574 -0.301452 2.657964 12 6 0 -3.934525 1.641045 2.167914 13 1 0 -3.085688 2.014463 2.766171 14 1 0 -4.852673 1.997922 2.668168 15 6 0 -6.927725 0.870599 1.086749 16 1 0 -7.985570 0.867600 0.786987 17 1 0 -6.741776 0.823099 2.168947 18 8 0 -6.332961 2.064803 0.548824 19 8 0 -6.295800 -0.248708 0.440948 20 6 0 -5.079802 1.734690 -0.087517 21 1 0 -5.141102 2.232605 -1.074136 22 6 0 -5.054872 0.179193 -0.160167 23 1 0 -5.101799 -0.226318 -1.188976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342024 0.000000 3 C 2.408149 1.517731 0.000000 4 C 1.517728 2.408151 2.604785 0.000000 5 H 1.078171 2.161953 3.446326 2.249750 0.000000 6 H 2.161953 1.078170 2.249755 3.446326 2.616638 7 H 3.364005 2.202316 1.107133 3.711672 4.330922 8 H 2.202303 3.363999 3.711672 1.107133 2.479700 9 C 2.472754 2.861270 2.535121 1.550703 3.289456 10 H 3.436765 3.865554 3.291197 2.180542 4.220106 11 H 2.762948 3.278078 3.287369 2.183342 3.313740 12 C 2.861249 2.472755 1.550693 2.535126 3.854987 13 H 3.278045 2.762949 2.183339 3.287368 4.128924 14 H 3.865542 3.436763 2.180528 3.291214 4.890210 15 C 4.481376 4.481355 3.372713 3.372761 5.440815 16 H 5.455387 5.455376 4.343205 4.343219 6.378302 17 H 4.688845 4.688805 3.510914 3.511027 5.663416 18 O 4.143891 3.750092 2.481344 3.491515 5.171879 19 O 3.750067 4.143849 3.491441 2.481274 4.548316 20 C 2.843860 2.448968 1.553736 2.543766 3.841580 21 H 3.346469 2.809782 2.217280 3.365852 4.210811 22 C 2.448994 2.843870 2.543769 1.553727 3.268448 23 H 2.809901 3.346561 3.365906 2.217302 3.360042 6 7 8 9 10 6 H 0.000000 7 H 2.479722 0.000000 8 H 4.330913 4.818351 0.000000 9 C 3.855004 3.504551 2.200383 0.000000 10 H 4.890220 4.197325 2.525059 1.104814 0.000000 11 H 4.128955 4.181995 2.513288 1.103573 1.769786 12 C 3.289450 2.200363 3.504561 1.544154 2.196208 13 H 3.313732 2.513278 4.181997 2.190520 2.922686 14 H 4.220095 2.525020 4.197355 2.196205 2.333130 15 C 5.440786 3.955950 3.956037 3.274421 2.842116 16 H 6.378292 4.815045 4.815079 4.349260 3.825086 17 H 5.663351 4.076284 4.076476 2.924045 2.280049 18 O 4.548325 2.796989 4.357088 3.482850 3.477281 19 O 5.171853 4.357015 2.796950 2.924449 2.585740 20 C 3.268425 2.200617 3.513794 2.968536 3.368698 21 H 3.359917 2.514654 4.264459 4.014741 4.459464 22 C 3.841598 3.513798 2.200610 2.531255 2.777480 23 H 4.210924 4.264516 2.514652 3.509502 3.760669 11 12 13 14 15 11 H 0.000000 12 C 2.190514 0.000000 13 H 2.318739 1.103575 0.000000 14 H 2.922670 1.104813 1.769778 0.000000 15 C 4.346290 3.274409 4.346278 2.842110 0.000000 16 H 5.407510 4.349269 5.407523 3.825116 1.099501 17 H 3.891464 2.923986 3.891402 2.279944 1.099084 18 O 4.564519 2.924640 3.932423 2.585990 1.438482 19 O 3.932228 3.482700 4.564365 3.477136 1.438485 20 C 3.976107 2.531284 3.492607 2.777531 2.353800 21 H 4.972795 3.509510 4.361224 3.760732 3.117132 22 C 3.492580 2.968527 3.976099 3.368700 2.353810 23 H 4.361229 4.014758 4.972825 4.459469 3.117075 16 17 18 19 20 16 H 0.000000 17 H 1.859789 0.000000 18 O 2.054539 2.081768 0.000000 19 O 2.054559 2.081741 2.316323 0.000000 20 C 3.155961 2.946996 1.443715 2.385748 0.000000 21 H 3.663061 3.881553 2.020566 3.128214 1.106840 22 C 3.155946 2.947038 2.385730 1.443724 1.557392 23 H 3.662953 3.881552 3.128089 2.020591 2.249277 21 22 23 21 H 0.000000 22 C 2.249283 0.000000 23 H 2.461917 1.106837 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 2.021802 -0.670915 -0.658587 2 6 0 2.021769 0.671109 -0.658468 3 6 0 0.793266 1.302401 -0.029372 4 6 0 0.793315 -1.302384 -0.029648 5 1 0 2.802318 -1.308168 -1.042193 6 1 0 2.802265 1.308469 -1.041937 7 1 0 0.818778 2.409185 -0.040327 8 1 0 0.818880 -2.409165 -0.040848 9 6 0 0.692694 -0.772219 1.424133 10 1 0 -0.226689 -1.166763 1.892840 11 1 0 1.538683 -1.159563 2.017548 12 6 0 0.692684 0.771934 1.424291 13 1 0 1.538671 1.159176 2.017779 14 1 0 -0.226695 1.166367 1.893094 15 6 0 -2.296599 -0.000025 0.333410 16 1 0 -3.349781 -0.000051 0.017643 17 1 0 -2.127549 -0.000048 1.419415 18 8 0 -1.674046 1.158163 -0.249907 19 8 0 -1.673951 -1.158160 -0.249918 20 6 0 -0.417272 0.778764 -0.850649 21 1 0 -0.455595 1.231112 -1.860107 22 6 0 -0.417263 -0.778628 -0.850776 23 1 0 -0.455686 -1.230804 -1.860304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952783 1.1850340 1.0820424 Standard basis: VSTO-6G (5D, 7F) 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 389.1833429880 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 0.000297 0.000033 Ang= 0.04 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) = -0.113670539836 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 0.9970 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 -0.000004496 -0.000017524 0.000012692 2 6 -0.000002599 0.000016595 0.000022132 3 6 0.000041719 -0.000002914 -0.000016616 4 6 0.000045079 0.000005799 -0.000009893 5 1 0.000001488 -0.000000582 -0.000001493 6 1 0.000000757 0.000001104 -0.000002435 7 1 0.000003287 0.000000191 -0.000003391 8 1 0.000002683 0.000000177 -0.000001597 9 6 0.000029268 0.000004287 0.000019387 10 1 0.000009122 -0.000012593 0.000011114 11 1 -0.000000796 0.000001448 -0.000000215 12 6 0.000025886 -0.000006793 0.000021033 13 1 -0.000000440 -0.000002289 -0.000000995 14 1 0.000007722 0.000011625 0.000013333 15 6 -0.000043087 -0.000004836 0.000076143 16 1 -0.000002312 -0.000001714 0.000025865 17 1 0.000008044 0.000000959 0.000010583 18 8 -0.000088078 0.000013696 -0.000101525 19 8 -0.000090310 -0.000004772 -0.000109765 20 6 0.000036944 0.000021588 -0.000014699 21 1 -0.000007866 -0.000009103 0.000030757 22 6 0.000035163 -0.000019431 -0.000012653 23 1 -0.000007178 0.000005082 0.000032239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109765 RMS 0.000029901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083305 RMS 0.000020924 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.12D-06 DEPred=-1.03D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 5.0454D-01 3.4533D-02 Trust test= 1.09D+00 RLast= 1.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00362 0.00605 0.00668 0.01171 0.01617 Eigenvalues --- 0.01886 0.01938 0.02863 0.03111 0.03630 Eigenvalues --- 0.03937 0.04346 0.04476 0.04909 0.05040 Eigenvalues --- 0.05172 0.05226 0.05864 0.06858 0.07200 Eigenvalues --- 0.07701 0.07818 0.07850 0.07850 0.08384 Eigenvalues --- 0.08610 0.09497 0.09779 0.10125 0.10376 Eigenvalues --- 0.11519 0.11983 0.12111 0.15986 0.15998 Eigenvalues --- 0.16287 0.18924 0.22877 0.23817 0.24148 Eigenvalues --- 0.25555 0.25788 0.27690 0.27807 0.28948 Eigenvalues --- 0.29930 0.32905 0.32905 0.32937 0.33119 Eigenvalues --- 0.33156 0.33158 0.33290 0.33290 0.33732 Eigenvalues --- 0.33783 0.36156 0.36216 0.36217 0.36243 Eigenvalues --- 0.39376 0.41121 0.50953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.75989054D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09396 -0.09396 Iteration 1 RMS(Cart)= 0.00082329 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 0.00000 0.00000 0.00004 0.00003 2.53609 R2 2.86809 -0.00002 -0.00001 -0.00004 -0.00004 2.86805 R3 2.03745 0.00000 0.00000 0.00001 0.00001 2.03745 R4 2.86810 -0.00002 0.00000 -0.00004 -0.00004 2.86805 R5 2.03745 0.00000 0.00000 0.00001 0.00001 2.03745 R6 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R7 2.93038 0.00003 0.00000 0.00012 0.00012 2.93051 R8 2.93613 0.00008 -0.00001 0.00027 0.00026 2.93640 R9 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R10 2.93040 0.00003 0.00000 0.00012 0.00012 2.93052 R11 2.93612 0.00008 -0.00001 0.00028 0.00027 2.93639 R12 2.08780 0.00000 0.00000 0.00001 0.00001 2.08781 R13 2.08545 0.00000 0.00000 -0.00001 -0.00001 2.08545 R14 2.91803 0.00001 0.00000 0.00004 0.00005 2.91807 R15 2.08545 0.00000 0.00000 -0.00001 -0.00001 2.08545 R16 2.08779 0.00000 0.00000 0.00001 0.00001 2.08781 R17 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R18 2.07697 0.00001 0.00000 0.00005 0.00005 2.07702 R19 2.71834 0.00004 -0.00001 0.00010 0.00009 2.71843 R20 2.71834 0.00004 -0.00001 0.00010 0.00009 2.71843 R21 2.72823 0.00007 -0.00001 0.00018 0.00017 2.72840 R22 2.72824 0.00007 -0.00001 0.00017 0.00016 2.72841 R23 2.09162 -0.00003 0.00000 -0.00010 -0.00010 2.09152 R24 2.94304 0.00002 0.00001 0.00001 0.00002 2.94306 R25 2.09162 -0.00003 0.00000 -0.00010 -0.00010 2.09152 A1 1.99985 0.00001 0.00000 0.00000 0.00000 1.99984 A2 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A3 2.08001 0.00000 0.00000 0.00001 0.00000 2.08001 A4 1.99984 0.00001 0.00000 0.00000 0.00000 1.99984 A5 2.20322 0.00000 0.00000 0.00000 0.00000 2.20322 A6 2.08001 0.00000 0.00000 0.00000 0.00000 2.08001 A7 1.97475 0.00000 0.00000 -0.00007 -0.00006 1.97469 A8 1.87421 -0.00002 0.00000 -0.00026 -0.00026 1.87395 A9 1.84561 0.00000 0.00003 0.00003 0.00006 1.84567 A10 1.93130 0.00000 0.00000 0.00001 0.00001 1.93131 A11 1.92798 -0.00001 0.00000 -0.00001 -0.00001 1.92796 A12 1.90677 0.00004 -0.00003 0.00031 0.00028 1.90704 A13 1.97474 0.00000 0.00000 -0.00005 -0.00005 1.97469 A14 1.87420 -0.00002 0.00000 -0.00024 -0.00024 1.87396 A15 1.84565 0.00000 0.00002 -0.00001 0.00001 1.84566 A16 1.93132 0.00000 0.00000 0.00000 0.00000 1.93131 A17 1.92798 -0.00001 0.00000 -0.00001 -0.00001 1.92797 A18 1.90673 0.00004 -0.00003 0.00034 0.00031 1.90704 A19 1.90671 0.00000 0.00000 0.00012 0.00012 1.90683 A20 1.91173 0.00000 0.00000 -0.00008 -0.00008 1.91165 A21 1.91982 0.00000 0.00000 -0.00002 -0.00002 1.91980 A22 1.85924 -0.00001 0.00000 -0.00010 -0.00010 1.85914 A23 1.93592 0.00000 0.00000 0.00017 0.00017 1.93609 A24 1.92937 0.00000 0.00000 -0.00010 -0.00010 1.92928 A25 1.91983 0.00000 0.00000 -0.00003 -0.00003 1.91980 A26 1.91174 0.00000 0.00000 -0.00008 -0.00008 1.91166 A27 1.90670 0.00001 0.00000 0.00013 0.00013 1.90684 A28 1.92938 0.00000 0.00000 -0.00011 -0.00010 1.92928 A29 1.93592 0.00000 0.00000 0.00018 0.00018 1.93609 A30 1.85923 -0.00001 0.00000 -0.00009 -0.00009 1.85914 A31 2.01651 -0.00001 0.00001 -0.00003 -0.00003 2.01649 A32 1.87351 0.00001 -0.00001 0.00006 0.00005 1.87356 A33 1.87354 0.00001 -0.00001 0.00005 0.00005 1.87358 A34 1.91148 0.00001 0.00002 0.00016 0.00018 1.91166 A35 1.91144 0.00002 0.00002 0.00018 0.00020 1.91164 A36 1.87178 -0.00004 -0.00003 -0.00046 -0.00050 1.87128 A37 1.91123 0.00003 -0.00003 -0.00019 -0.00022 1.91101 A38 1.91123 0.00003 -0.00003 -0.00020 -0.00023 1.91099 A39 1.94950 0.00006 -0.00007 0.00041 0.00034 1.94984 A40 1.95123 -0.00001 0.00004 0.00002 0.00005 1.95128 A41 1.91458 -0.00001 0.00000 -0.00003 -0.00003 1.91455 A42 1.81518 -0.00003 0.00003 -0.00017 -0.00014 1.81504 A43 1.83675 -0.00001 -0.00001 -0.00013 -0.00015 1.83661 A44 1.99173 0.00001 0.00002 -0.00008 -0.00006 1.99167 A45 1.94942 0.00006 -0.00008 0.00045 0.00038 1.94979 A46 1.91459 -0.00001 0.00000 -0.00004 -0.00004 1.91455 A47 1.95127 -0.00001 0.00004 0.00000 0.00004 1.95131 A48 1.83677 -0.00001 -0.00001 -0.00013 -0.00014 1.83662 A49 1.81521 -0.00003 0.00003 -0.00019 -0.00016 1.81504 A50 1.99172 0.00001 0.00002 -0.00008 -0.00007 1.99165 D1 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 D2 3.12511 0.00000 0.00000 0.00005 0.00004 3.12516 D3 -3.12511 0.00000 0.00001 -0.00004 -0.00002 -3.12514 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -3.13987 0.00000 -0.00001 0.00001 0.00001 -3.13986 D6 -1.00359 -0.00002 0.00000 -0.00020 -0.00020 -1.00379 D7 1.03081 0.00001 -0.00002 0.00007 0.00004 1.03086 D8 -0.01347 0.00000 -0.00001 0.00003 0.00002 -0.01345 D9 2.12281 -0.00002 0.00000 -0.00019 -0.00019 2.12262 D10 -2.12597 0.00002 -0.00002 0.00008 0.00006 -2.12592 D11 3.13982 0.00000 0.00000 0.00002 0.00002 3.13984 D12 1.00356 0.00002 -0.00001 0.00024 0.00023 1.00378 D13 -1.03088 -0.00001 0.00002 -0.00001 0.00000 -1.03087 D14 0.01348 0.00000 0.00001 -0.00004 -0.00003 0.01345 D15 -2.12278 0.00002 0.00001 0.00017 0.00018 -2.12261 D16 2.12597 -0.00002 0.00003 -0.00008 -0.00005 2.12592 D17 -0.95475 -0.00001 -0.00001 -0.00019 -0.00020 -0.95495 D18 1.16922 -0.00001 0.00000 -0.00040 -0.00040 1.16882 D19 -3.08359 -0.00002 0.00000 -0.00048 -0.00048 -3.08408 D20 -3.11775 0.00001 -0.00001 0.00005 0.00004 -3.11771 D21 -0.99378 0.00001 -0.00001 -0.00015 -0.00016 -0.99393 D22 1.03659 0.00000 -0.00001 -0.00023 -0.00024 1.03635 D23 1.03907 -0.00001 0.00001 -0.00014 -0.00013 1.03894 D24 -3.12014 -0.00001 0.00001 -0.00034 -0.00033 -3.12047 D25 -1.08977 -0.00001 0.00001 -0.00043 -0.00041 -1.09018 D26 3.00605 0.00001 -0.00010 0.00002 -0.00007 3.00598 D27 -1.25120 0.00001 -0.00008 0.00008 0.00000 -1.25120 D28 0.97641 0.00000 -0.00003 -0.00004 -0.00007 0.97634 D29 -1.13458 0.00000 -0.00007 -0.00005 -0.00012 -1.13470 D30 0.89136 0.00000 -0.00006 0.00001 -0.00005 0.89131 D31 3.11897 -0.00001 -0.00001 -0.00011 -0.00012 3.11885 D32 0.99379 0.00002 -0.00010 0.00016 0.00006 0.99385 D33 3.01973 0.00002 -0.00008 0.00021 0.00013 3.01986 D34 -1.03585 0.00001 -0.00003 0.00010 0.00006 -1.03579 D35 3.08357 0.00002 -0.00001 0.00045 0.00044 3.08401 D36 -1.16923 0.00001 -0.00001 0.00036 0.00034 -1.16889 D37 0.95473 0.00001 -0.00001 0.00017 0.00016 0.95489 D38 -1.03663 0.00000 -0.00001 0.00022 0.00021 -1.03641 D39 0.99375 -0.00001 -0.00001 0.00013 0.00012 0.99387 D40 3.11772 0.00000 -0.00001 -0.00006 -0.00007 3.11765 D41 1.08972 0.00001 -0.00003 0.00043 0.00040 1.09012 D42 3.12010 0.00001 -0.00003 0.00033 0.00030 3.12041 D43 -1.03912 0.00001 -0.00003 0.00015 0.00012 -1.03900 D44 -3.00594 -0.00001 0.00007 -0.00016 -0.00009 -3.00603 D45 -0.97633 0.00000 0.00000 -0.00008 -0.00007 -0.97640 D46 1.25130 -0.00001 0.00005 -0.00021 -0.00016 1.25115 D47 1.13468 0.00000 0.00005 -0.00008 -0.00003 1.13465 D48 -3.11890 0.00001 -0.00001 0.00000 -0.00001 -3.11890 D49 -0.89126 0.00000 0.00004 -0.00013 -0.00010 -0.89136 D50 -0.99368 -0.00002 0.00007 -0.00029 -0.00022 -0.99390 D51 1.03593 -0.00001 0.00001 -0.00020 -0.00020 1.03573 D52 -3.01962 -0.00002 0.00006 -0.00034 -0.00029 -3.01991 D53 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 D54 -2.11341 0.00000 0.00001 0.00020 0.00022 -2.11320 D55 2.11141 0.00000 0.00001 0.00028 0.00029 2.11170 D56 -2.11137 0.00000 0.00002 -0.00024 -0.00023 -2.11160 D57 2.05838 0.00000 0.00001 -0.00005 -0.00003 2.05834 D58 0.00002 0.00000 0.00001 0.00002 0.00004 0.00005 D59 2.11344 0.00000 0.00002 -0.00016 -0.00015 2.11329 D60 0.00001 0.00000 0.00001 0.00003 0.00004 0.00005 D61 -2.05835 0.00000 0.00001 0.00010 0.00011 -2.05824 D62 -2.32306 -0.00002 -0.00032 -0.00283 -0.00315 -2.32621 D63 1.75839 -0.00002 -0.00033 -0.00293 -0.00327 1.75513 D64 -0.31442 -0.00002 -0.00035 -0.00297 -0.00331 -0.31774 D65 2.32295 0.00002 0.00033 0.00291 0.00324 2.32619 D66 -1.75852 0.00002 0.00035 0.00302 0.00337 -1.75515 D67 0.31433 0.00002 0.00036 0.00305 0.00341 0.31773 D68 -1.88508 0.00001 0.00025 0.00165 0.00190 -1.88318 D69 2.29085 0.00001 0.00022 0.00152 0.00174 2.29259 D70 0.19136 0.00002 0.00020 0.00175 0.00195 0.19331 D71 1.88528 -0.00001 -0.00028 -0.00183 -0.00211 1.88317 D72 -0.19113 -0.00002 -0.00023 -0.00194 -0.00217 -0.19330 D73 -2.29062 -0.00001 -0.00025 -0.00170 -0.00196 -2.29258 D74 -0.00005 0.00000 0.00002 0.00007 0.00009 0.00004 D75 2.09949 0.00005 -0.00008 0.00051 0.00043 2.09993 D76 -2.20493 0.00002 -0.00004 0.00016 0.00012 -2.20481 D77 -2.09968 -0.00005 0.00012 -0.00032 -0.00020 -2.09989 D78 -0.00014 0.00000 0.00002 0.00012 0.00014 0.00000 D79 1.97863 -0.00004 0.00005 -0.00023 -0.00018 1.97845 D80 2.20477 -0.00002 0.00008 0.00001 0.00009 2.20486 D81 -1.97887 0.00004 -0.00002 0.00045 0.00043 -1.97844 D82 -0.00011 0.00000 0.00002 0.00010 0.00011 0.00001 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006205 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-4.387672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615199 0.318579 0.001062 2 6 0 -2.636686 1.658988 0.063666 3 6 0 -3.865410 2.239888 0.739115 4 6 0 -3.823718 -0.361726 0.617579 5 1 0 -1.830515 -0.287119 -0.423036 6 1 0 -1.872409 2.326353 -0.300975 7 1 0 -3.857709 3.346265 0.779284 8 1 0 -3.780583 -1.466218 0.554477 9 6 0 -3.910231 0.098787 2.095862 10 1 0 -4.815630 -0.332502 2.559399 11 1 0 -3.048929 -0.301351 2.657926 12 6 0 -3.934906 1.641086 2.167911 13 1 0 -3.085948 2.014385 2.766066 14 1 0 -4.852892 1.998173 2.668328 15 6 0 -6.927095 0.870526 1.087090 16 1 0 -7.985663 0.867447 0.789946 17 1 0 -6.738492 0.822980 2.168853 18 8 0 -6.333606 2.064662 0.547484 19 8 0 -6.296503 -0.248489 0.439380 20 6 0 -5.079918 1.734738 -0.088120 21 1 0 -5.140866 2.232604 -1.074725 22 6 0 -5.054969 0.179234 -0.160819 23 1 0 -5.101421 -0.226147 -1.189641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342042 0.000000 3 C 2.408148 1.517708 0.000000 4 C 1.517704 2.408143 2.604785 0.000000 5 H 1.078174 2.161973 3.446325 2.249734 0.000000 6 H 2.161972 1.078174 2.249737 3.446320 2.616657 7 H 3.363977 2.202251 1.107133 3.711671 4.330886 8 H 2.202246 3.363972 3.711671 1.107133 2.479631 9 C 2.472570 2.861113 2.535170 1.550766 3.289223 10 H 3.436698 3.865555 3.291435 2.180690 4.219940 11 H 2.762491 3.277661 3.287305 2.183336 3.313165 12 C 2.861098 2.472558 1.550759 2.535183 3.854795 13 H 3.277591 2.762446 2.183333 3.287279 4.128366 14 H 3.865567 3.436696 2.180690 3.291488 4.890179 15 C 4.480686 4.480701 3.371966 3.371919 5.440198 16 H 5.455774 5.455783 4.343116 4.343082 6.378886 17 H 4.685647 4.685674 3.508046 3.507975 5.660252 18 O 4.144144 3.750449 2.481817 3.491678 5.172100 19 O 3.750424 4.144139 3.491715 2.481782 4.548659 20 C 2.843993 2.449114 1.553874 2.543858 3.841705 21 H 3.346611 2.809962 2.217399 3.365906 4.210953 22 C 2.449102 2.843969 2.543860 1.553873 3.268539 23 H 2.809947 3.346555 3.365880 2.217420 3.360093 6 7 8 9 10 6 H 0.000000 7 H 2.479636 0.000000 8 H 4.330880 4.818348 0.000000 9 C 3.854815 3.504604 2.200435 0.000000 10 H 4.890175 4.197589 2.525143 1.104819 0.000000 11 H 4.128453 4.181928 2.513311 1.103570 1.769721 12 C 3.289207 2.200427 3.504615 1.544179 2.196358 13 H 3.313116 2.513328 4.181894 2.190464 2.922737 14 H 4.219922 2.525119 4.197644 2.196360 2.333517 15 C 5.440222 3.955397 3.955324 3.273328 2.841347 16 H 6.378902 4.815045 4.814990 4.348034 3.823604 17 H 5.660296 4.073916 4.073802 2.920419 2.277073 18 O 4.548697 2.797553 4.357188 3.483517 3.478283 19 O 5.172093 4.357237 2.797492 2.925547 2.587378 20 C 3.268552 2.200729 3.513875 2.968885 3.369375 21 H 3.360103 2.514774 4.264499 4.015005 4.460091 22 C 3.841674 3.513875 2.200731 2.531700 2.778262 23 H 4.210880 4.264460 2.514823 3.509850 3.761422 11 12 13 14 15 11 H 0.000000 12 C 2.190464 0.000000 13 H 2.318555 1.103571 0.000000 14 H 2.922705 1.104820 1.769719 0.000000 15 C 4.345227 3.273398 4.345317 2.841517 0.000000 16 H 5.406180 4.348096 5.406266 3.823757 1.099486 17 H 3.887955 2.920513 3.888083 2.277289 1.099110 18 O 4.565204 2.925571 3.933435 2.587453 1.438529 19 O 3.933380 3.483599 4.565274 3.478464 1.438531 20 C 3.976348 2.531699 3.492920 2.778299 2.353730 21 H 4.972908 3.509833 4.361420 3.761427 3.117582 22 C 3.492918 2.968929 3.976364 3.369487 2.353724 23 H 4.361439 4.015032 4.972900 4.460190 3.117577 16 17 18 19 20 16 H 0.000000 17 H 1.859784 0.000000 18 O 2.054605 2.081958 0.000000 19 O 2.054622 2.081941 2.315974 0.000000 20 C 3.156983 2.945522 1.443806 2.385691 0.000000 21 H 3.665176 3.880754 2.020494 3.127912 1.106786 22 C 3.156985 2.945510 2.385675 1.443811 1.557402 23 H 3.665182 3.880741 3.127889 2.020502 2.249196 21 22 23 21 H 0.000000 22 C 2.249207 0.000000 23 H 2.461751 1.106782 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 2.021652 -0.671078 -0.658541 2 6 0 2.021676 0.670964 -0.658599 3 6 0 0.793192 1.302387 -0.029655 4 6 0 0.793133 -1.302398 -0.029571 5 1 0 2.802153 -1.308417 -1.042047 6 1 0 2.802201 1.308240 -1.042159 7 1 0 0.818809 2.409167 -0.040805 8 1 0 0.818703 -2.409181 -0.040640 9 6 0 0.692952 -0.772038 1.424237 10 1 0 -0.226144 -1.166646 1.893462 11 1 0 1.539221 -1.159249 2.017334 12 6 0 0.693028 0.772141 1.424188 13 1 0 1.539365 1.159306 2.017220 14 1 0 -0.226004 1.166871 1.893438 15 6 0 -2.295675 0.000015 0.334872 16 1 0 -3.349736 0.000032 0.022102 17 1 0 -2.123566 0.000012 1.420424 18 8 0 -1.674557 1.157988 -0.250514 19 8 0 -1.674575 -1.157986 -0.250483 20 6 0 -0.417496 0.778694 -0.850937 21 1 0 -0.455829 1.230864 -1.860416 22 6 0 -0.417509 -0.778708 -0.850919 23 1 0 -0.455842 -1.230887 -1.860390 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9950855 1.1849534 1.0820870 Standard basis: VSTO-6G (5D, 7F) 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 389.1784751346 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000098 0.000013 Ang= 0.01 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) = -0.113671182222 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9970 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 -0.000004034 0.000008385 -0.000009559 2 6 -0.000004651 -0.000006552 -0.000008680 3 6 -0.000014892 -0.000023953 -0.000011057 4 6 -0.000014453 0.000025157 -0.000007651 5 1 0.000001395 0.000001930 -0.000000577 6 1 0.000001376 -0.000001549 -0.000000731 7 1 -0.000008474 -0.000004854 -0.000001232 8 1 -0.000009204 0.000004772 -0.000000275 9 6 -0.000000998 0.000007771 -0.000018292 10 1 0.000012923 0.000001161 -0.000002077 11 1 0.000003261 -0.000004186 0.000001877 12 6 -0.000002345 -0.000008304 -0.000016457 13 1 0.000003150 0.000004112 0.000002292 14 1 0.000012702 -0.000000984 -0.000002707 15 6 -0.000019967 -0.000002988 0.000045200 16 1 0.000013197 -0.000001135 0.000012532 17 1 0.000003390 0.000001405 -0.000003927 18 8 -0.000038885 0.000002212 -0.000084725 19 8 -0.000039648 0.000008593 -0.000088194 20 6 0.000056029 0.000029227 0.000075188 21 1 -0.000003190 0.000011642 0.000021843 22 6 0.000055116 -0.000036215 0.000076602 23 1 -0.000001796 -0.000015647 0.000020609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088194 RMS 0.000025704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045296 RMS 0.000012497 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.42D-07 DEPred=-4.39D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.63D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00327 0.00364 0.00610 0.01171 0.01617 Eigenvalues --- 0.01886 0.01935 0.02897 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04520 0.04909 0.05027 Eigenvalues --- 0.05192 0.05227 0.05896 0.06858 0.07294 Eigenvalues --- 0.07701 0.07785 0.07850 0.07850 0.08380 Eigenvalues --- 0.08685 0.09471 0.10001 0.10365 0.10544 Eigenvalues --- 0.11515 0.11981 0.12089 0.15986 0.16002 Eigenvalues --- 0.16288 0.18922 0.22975 0.23825 0.24147 Eigenvalues --- 0.25542 0.25789 0.27688 0.27808 0.29909 Eigenvalues --- 0.31395 0.32905 0.32912 0.32937 0.32996 Eigenvalues --- 0.33156 0.33260 0.33290 0.33434 0.33742 Eigenvalues --- 0.34047 0.36149 0.36217 0.36217 0.36242 Eigenvalues --- 0.39370 0.41506 0.51156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.83227011D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84289 -0.80228 -0.04061 Iteration 1 RMS(Cart)= 0.00105262 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53609 -0.00002 0.00003 -0.00002 0.00001 2.53610 R2 2.86805 0.00000 -0.00004 0.00004 0.00000 2.86804 R3 2.03745 0.00000 0.00001 0.00000 0.00001 2.03746 R4 2.86805 0.00000 -0.00004 0.00003 -0.00001 2.86804 R5 2.03745 0.00000 0.00001 0.00000 0.00001 2.03746 R6 2.09218 0.00000 0.00000 -0.00003 -0.00003 2.09215 R7 2.93051 -0.00002 0.00011 -0.00017 -0.00006 2.93045 R8 2.93640 -0.00004 0.00022 -0.00038 -0.00017 2.93623 R9 2.09218 -0.00001 0.00000 -0.00003 -0.00003 2.09215 R10 2.93052 -0.00002 0.00010 -0.00018 -0.00008 2.93044 R11 2.93639 -0.00003 0.00023 -0.00038 -0.00015 2.93624 R12 2.08781 -0.00001 0.00001 -0.00006 -0.00006 2.08775 R13 2.08545 0.00001 -0.00001 0.00003 0.00002 2.08547 R14 2.91807 -0.00001 0.00004 -0.00010 -0.00006 2.91802 R15 2.08545 0.00001 -0.00001 0.00003 0.00002 2.08547 R16 2.08781 -0.00001 0.00001 -0.00007 -0.00006 2.08775 R17 2.07773 -0.00002 -0.00002 -0.00008 -0.00011 2.07762 R18 2.07702 0.00000 0.00004 -0.00003 0.00002 2.07703 R19 2.71843 0.00001 0.00007 0.00002 0.00009 2.71851 R20 2.71843 0.00001 0.00007 0.00002 0.00009 2.71852 R21 2.72840 0.00001 0.00014 -0.00006 0.00008 2.72848 R22 2.72841 0.00001 0.00013 -0.00007 0.00007 2.72848 R23 2.09152 -0.00001 -0.00009 -0.00003 -0.00012 2.09140 R24 2.94306 0.00003 0.00002 0.00007 0.00009 2.94315 R25 2.09152 -0.00001 -0.00009 -0.00003 -0.00012 2.09140 A1 1.99984 0.00000 0.00000 -0.00001 -0.00001 1.99983 A2 2.20322 0.00000 0.00000 -0.00002 -0.00002 2.20320 A3 2.08001 0.00000 0.00000 0.00003 0.00003 2.08005 A4 1.99984 0.00000 0.00000 -0.00001 -0.00001 1.99983 A5 2.20322 0.00000 0.00000 -0.00002 -0.00002 2.20320 A6 2.08001 0.00000 0.00000 0.00003 0.00003 2.08004 A7 1.97469 0.00000 -0.00005 0.00013 0.00008 1.97477 A8 1.87395 0.00000 -0.00021 0.00006 -0.00015 1.87380 A9 1.84567 -0.00001 0.00006 -0.00018 -0.00012 1.84555 A10 1.93131 0.00000 0.00001 0.00001 0.00002 1.93133 A11 1.92796 -0.00001 -0.00001 -0.00010 -0.00011 1.92785 A12 1.90704 0.00002 0.00022 0.00007 0.00029 1.90733 A13 1.97469 0.00000 -0.00004 0.00014 0.00010 1.97478 A14 1.87396 0.00000 -0.00020 0.00005 -0.00015 1.87381 A15 1.84566 -0.00001 0.00002 -0.00017 -0.00015 1.84551 A16 1.93131 0.00000 0.00000 0.00001 0.00000 1.93131 A17 1.92797 -0.00001 -0.00001 -0.00011 -0.00011 1.92785 A18 1.90704 0.00002 0.00024 0.00007 0.00032 1.90735 A19 1.90683 0.00000 0.00010 -0.00002 0.00008 1.90691 A20 1.91165 0.00000 -0.00007 -0.00002 -0.00009 1.91157 A21 1.91980 0.00000 -0.00001 0.00002 0.00001 1.91982 A22 1.85914 0.00000 -0.00008 -0.00002 -0.00011 1.85903 A23 1.93609 0.00000 0.00014 -0.00001 0.00013 1.93622 A24 1.92928 0.00000 -0.00008 0.00004 -0.00004 1.92924 A25 1.91980 0.00000 -0.00003 0.00003 0.00001 1.91981 A26 1.91166 0.00000 -0.00007 -0.00002 -0.00009 1.91157 A27 1.90684 0.00000 0.00011 -0.00002 0.00009 1.90692 A28 1.92928 0.00000 -0.00009 0.00005 -0.00004 1.92924 A29 1.93609 0.00000 0.00015 -0.00002 0.00013 1.93622 A30 1.85914 0.00000 -0.00008 -0.00002 -0.00010 1.85903 A31 2.01649 0.00000 -0.00002 0.00003 0.00001 2.01650 A32 1.87356 0.00000 0.00004 -0.00004 0.00000 1.87356 A33 1.87358 0.00000 0.00004 -0.00006 -0.00002 1.87356 A34 1.91166 0.00001 0.00016 0.00010 0.00026 1.91193 A35 1.91164 0.00001 0.00017 0.00012 0.00030 1.91194 A36 1.87128 -0.00002 -0.00043 -0.00018 -0.00062 1.87066 A37 1.91101 0.00002 -0.00020 -0.00018 -0.00039 1.91062 A38 1.91099 0.00002 -0.00021 -0.00017 -0.00038 1.91061 A39 1.94984 0.00004 0.00025 0.00044 0.00069 1.95053 A40 1.95128 -0.00002 0.00006 -0.00023 -0.00017 1.95111 A41 1.91455 -0.00001 -0.00003 0.00002 0.00000 1.91455 A42 1.81504 -0.00002 -0.00011 -0.00028 -0.00039 1.81465 A43 1.83661 -0.00001 -0.00013 -0.00005 -0.00018 1.83643 A44 1.99167 0.00002 -0.00005 0.00012 0.00008 1.99174 A45 1.94979 0.00005 0.00028 0.00048 0.00076 1.95056 A46 1.91455 -0.00001 -0.00003 0.00003 -0.00001 1.91454 A47 1.95131 -0.00002 0.00005 -0.00026 -0.00021 1.95110 A48 1.83662 -0.00001 -0.00013 -0.00007 -0.00020 1.83643 A49 1.81504 -0.00002 -0.00012 -0.00029 -0.00041 1.81463 A50 1.99165 0.00002 -0.00005 0.00013 0.00008 1.99174 D1 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D2 3.12516 0.00000 0.00003 -0.00007 -0.00004 3.12512 D3 -3.12514 0.00000 -0.00002 0.00005 0.00004 -3.12510 D4 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 D5 -3.13986 0.00000 0.00001 -0.00006 -0.00006 -3.13992 D6 -1.00379 0.00000 -0.00017 0.00007 -0.00010 -1.00389 D7 1.03086 0.00001 0.00003 0.00010 0.00012 1.03098 D8 -0.01345 0.00000 0.00001 -0.00012 -0.00011 -0.01356 D9 2.12262 -0.00001 -0.00016 0.00001 -0.00015 2.12247 D10 -2.12592 0.00001 0.00004 0.00004 0.00007 -2.12584 D11 3.13984 0.00000 0.00001 0.00007 0.00008 3.13992 D12 1.00378 0.00000 0.00019 -0.00008 0.00011 1.00390 D13 -1.03087 -0.00001 0.00001 -0.00010 -0.00009 -1.03096 D14 0.01345 0.00000 -0.00002 0.00012 0.00010 0.01355 D15 -2.12261 0.00000 0.00015 -0.00002 0.00013 -2.12248 D16 2.12592 -0.00001 -0.00003 -0.00005 -0.00007 2.12585 D17 -0.95495 0.00000 -0.00017 0.00007 -0.00010 -0.95505 D18 1.16882 0.00000 -0.00034 0.00014 -0.00020 1.16862 D19 -3.08408 0.00000 -0.00041 0.00009 -0.00032 -3.08440 D20 -3.11771 0.00000 0.00003 -0.00014 -0.00011 -3.11782 D21 -0.99393 0.00000 -0.00014 -0.00007 -0.00021 -0.99414 D22 1.03635 0.00000 -0.00021 -0.00013 -0.00033 1.03602 D23 1.03894 0.00000 -0.00010 -0.00007 -0.00017 1.03877 D24 -3.12047 0.00000 -0.00027 0.00000 -0.00027 -3.12074 D25 -1.09018 0.00000 -0.00034 -0.00005 -0.00040 -1.09058 D26 3.00598 0.00002 -0.00010 0.00036 0.00026 3.00624 D27 -1.25120 0.00001 -0.00004 0.00014 0.00010 -1.25110 D28 0.97634 0.00001 -0.00008 0.00015 0.00007 0.97641 D29 -1.13470 0.00001 -0.00013 0.00035 0.00022 -1.13448 D30 0.89131 0.00000 -0.00007 0.00013 0.00006 0.89137 D31 3.11885 0.00000 -0.00011 0.00014 0.00003 3.11888 D32 0.99385 0.00002 0.00001 0.00035 0.00036 0.99421 D33 3.01986 0.00000 0.00007 0.00013 0.00020 3.02006 D34 -1.03579 0.00001 0.00004 0.00013 0.00017 -1.03562 D35 3.08401 0.00000 0.00036 -0.00002 0.00034 3.08435 D36 -1.16889 0.00000 0.00028 -0.00007 0.00021 -1.16868 D37 0.95489 0.00000 0.00013 -0.00001 0.00012 0.95500 D38 -1.03641 0.00000 0.00018 0.00019 0.00036 -1.03605 D39 0.99387 0.00000 0.00009 0.00014 0.00023 0.99410 D40 3.11765 0.00000 -0.00006 0.00020 0.00014 3.11779 D41 1.09012 0.00000 0.00032 0.00011 0.00043 1.09056 D42 3.12041 0.00000 0.00024 0.00006 0.00030 3.12071 D43 -1.03900 0.00001 0.00009 0.00012 0.00021 -1.03879 D44 -3.00603 -0.00002 -0.00005 -0.00029 -0.00034 -3.00637 D45 -0.97640 -0.00001 -0.00006 -0.00007 -0.00013 -0.97653 D46 1.25115 0.00000 -0.00011 -0.00007 -0.00018 1.25096 D47 1.13465 -0.00001 -0.00001 -0.00029 -0.00030 1.13436 D48 -3.11890 0.00000 -0.00001 -0.00007 -0.00009 -3.11899 D49 -0.89136 0.00000 -0.00007 -0.00007 -0.00014 -0.89150 D50 -0.99390 -0.00002 -0.00016 -0.00028 -0.00044 -0.99433 D51 1.03573 -0.00001 -0.00016 -0.00006 -0.00022 1.03551 D52 -3.01991 0.00000 -0.00022 -0.00006 -0.00028 -3.02019 D53 0.00005 0.00000 0.00003 -0.00004 -0.00002 0.00003 D54 -2.11320 0.00000 0.00019 -0.00007 0.00012 -2.11308 D55 2.11170 0.00000 0.00025 -0.00006 0.00018 2.11189 D56 -2.11160 0.00000 -0.00018 -0.00003 -0.00022 -2.11181 D57 2.05834 0.00000 -0.00002 -0.00006 -0.00008 2.05826 D58 0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00004 D59 2.11329 0.00000 -0.00012 -0.00002 -0.00014 2.11315 D60 0.00005 0.00000 0.00004 -0.00005 -0.00001 0.00004 D61 -2.05824 0.00000 0.00010 -0.00004 0.00006 -2.05818 D62 -2.32621 -0.00001 -0.00279 -0.00157 -0.00436 -2.33057 D63 1.75513 -0.00001 -0.00290 -0.00165 -0.00455 1.75058 D64 -0.31774 -0.00001 -0.00294 -0.00174 -0.00469 -0.32243 D65 2.32619 0.00001 0.00288 0.00158 0.00445 2.33065 D66 -1.75515 0.00001 0.00299 0.00165 0.00465 -1.75050 D67 0.31773 0.00001 0.00303 0.00174 0.00477 0.32250 D68 -1.88318 0.00000 0.00170 0.00084 0.00254 -1.88064 D69 2.29259 0.00001 0.00157 0.00105 0.00262 2.29521 D70 0.19331 0.00001 0.00173 0.00107 0.00279 0.19610 D71 1.88317 0.00000 -0.00190 -0.00080 -0.00270 1.88047 D72 -0.19330 -0.00001 -0.00193 -0.00105 -0.00298 -0.19628 D73 -2.29258 -0.00001 -0.00176 -0.00104 -0.00280 -2.29538 D74 0.00004 0.00000 0.00009 -0.00005 0.00004 0.00008 D75 2.09993 0.00004 0.00033 0.00049 0.00083 2.10075 D76 -2.20481 0.00002 0.00008 0.00017 0.00026 -2.20455 D77 -2.09989 -0.00004 -0.00012 -0.00056 -0.00068 -2.10057 D78 0.00000 0.00000 0.00012 -0.00001 0.00011 0.00011 D79 1.97845 -0.00003 -0.00013 -0.00033 -0.00046 1.97799 D80 2.20486 -0.00002 0.00011 -0.00025 -0.00014 2.20472 D81 -1.97844 0.00003 0.00035 0.00030 0.00065 -1.97779 D82 0.00001 0.00000 0.00010 -0.00002 0.00008 0.00009 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008241 0.001800 NO RMS Displacement 0.001053 0.001200 YES Predicted change in Energy=-3.655785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615411 0.318547 0.001440 2 6 0 -2.636887 1.658961 0.064045 3 6 0 -3.865801 2.239869 0.739127 4 6 0 -3.824124 -0.361718 0.617618 5 1 0 -1.830586 -0.287151 -0.422404 6 1 0 -1.872465 2.326296 -0.300357 7 1 0 -3.858214 3.346235 0.779276 8 1 0 -3.781130 -1.466201 0.554527 9 6 0 -3.910766 0.098804 2.095846 10 1 0 -4.816037 -0.332611 2.559443 11 1 0 -3.049422 -0.301293 2.657896 12 6 0 -3.935445 1.641074 2.167885 13 1 0 -3.086450 2.014342 2.766026 14 1 0 -4.853318 1.998285 2.668355 15 6 0 -6.926154 0.870506 1.087453 16 1 0 -7.985594 0.867291 0.793654 17 1 0 -6.734132 0.822983 2.168625 18 8 0 -6.334384 2.064518 0.545564 19 8 0 -6.297348 -0.248170 0.437321 20 6 0 -5.079875 1.734791 -0.088622 21 1 0 -5.140188 2.232723 -1.075163 22 6 0 -5.054921 0.179242 -0.161336 23 1 0 -5.100648 -0.226180 -1.190109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342047 0.000000 3 C 2.408140 1.517702 0.000000 4 C 1.517703 2.408136 2.604757 0.000000 5 H 1.078177 2.161968 3.446315 2.249756 0.000000 6 H 2.161968 1.078177 2.249752 3.446313 2.616631 7 H 3.363998 2.202292 1.107120 3.711632 4.330913 8 H 2.202301 3.364001 3.711631 1.107119 2.479753 9 C 2.472400 2.860956 2.535126 1.550724 3.289026 10 H 3.436589 3.865497 3.291528 2.180693 4.219764 11 H 2.762123 3.277323 3.287196 2.183243 3.312705 12 C 2.860952 2.472390 1.550727 2.535132 3.854618 13 H 3.277275 2.762083 2.183247 3.287169 4.127972 14 H 3.865511 3.436588 2.180704 3.291561 4.890084 15 C 4.479574 4.479602 3.370793 3.370713 5.439178 16 H 5.455968 5.455981 4.342768 4.342727 6.379315 17 H 4.681346 4.681402 3.504048 3.503895 5.656023 18 O 4.144303 3.750709 2.482361 3.491879 5.172186 19 O 3.750709 4.144329 3.491969 2.482385 4.548914 20 C 2.843843 2.448928 1.553786 2.543823 3.841555 21 H 3.346287 2.809539 2.217151 3.365806 4.210620 22 C 2.448900 2.843810 2.543822 1.553791 3.268336 23 H 2.809434 3.346158 3.365739 2.217151 3.359523 6 7 8 9 10 6 H 0.000000 7 H 2.479734 0.000000 8 H 4.330919 4.818298 0.000000 9 C 3.854631 3.504557 2.200389 0.000000 10 H 4.890078 4.197657 2.525025 1.104789 0.000000 11 H 4.128040 4.181844 2.513279 1.103582 1.769634 12 C 3.289017 2.200402 3.504553 1.544148 2.196405 13 H 3.312669 2.513310 4.181805 2.190416 2.922728 14 H 4.219754 2.525038 4.197680 2.196405 2.333737 15 C 5.439219 3.954296 3.954160 3.271841 2.840217 16 H 6.379333 4.814627 4.814549 4.346320 3.821500 17 H 5.656114 4.070380 4.070122 2.915669 2.273152 18 O 4.548937 2.798006 4.357197 3.484441 3.479557 19 O 5.172198 4.357299 2.797980 2.926922 2.589366 20 C 3.268362 2.200558 3.513791 2.969035 3.369868 21 H 3.359626 2.514420 4.264383 4.015019 4.460535 22 C 3.841510 3.513788 2.200565 2.531883 2.778794 23 H 4.210458 4.264302 2.514464 3.509833 3.761844 11 12 13 14 15 11 H 0.000000 12 C 2.190419 0.000000 13 H 2.318454 1.103582 0.000000 14 H 2.922705 1.104790 1.769638 0.000000 15 C 4.343783 3.271918 4.343880 2.840385 0.000000 16 H 5.404330 4.346373 5.404404 3.821623 1.099428 17 H 3.883358 2.915805 3.883530 2.273439 1.099119 18 O 4.566179 2.926797 3.934723 2.589244 1.438576 19 O 3.934820 3.484635 4.566366 3.479842 1.438577 20 C 3.976398 2.531862 3.492979 2.778791 2.353483 21 H 4.972752 3.509816 4.361222 3.761805 3.118047 22 C 3.492995 2.969082 3.976420 3.369972 2.353472 23 H 4.361229 4.015029 4.972719 4.460623 3.118089 16 17 18 19 20 16 H 0.000000 17 H 1.859749 0.000000 18 O 2.054604 2.082195 0.000000 19 O 2.054604 2.082202 2.315516 0.000000 20 C 3.158190 2.943318 1.443850 2.385579 0.000000 21 H 3.667863 3.879456 2.020186 3.127532 1.106723 22 C 3.158205 2.943275 2.385582 1.443847 1.557448 23 H 3.667957 3.879447 3.127614 2.020174 2.249247 21 22 23 21 H 0.000000 22 C 2.249252 0.000000 23 H 2.461906 1.106721 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 2.021353 -0.671148 -0.658664 2 6 0 2.021397 0.670899 -0.658811 3 6 0 0.793007 1.302367 -0.029743 4 6 0 0.792915 -1.302390 -0.029460 5 1 0 2.801821 -1.308507 -1.042212 6 1 0 2.801899 1.308123 -1.042512 7 1 0 0.818512 2.409135 -0.041000 8 1 0 0.818333 -2.409163 -0.040458 9 6 0 0.693243 -0.771923 1.424298 10 1 0 -0.225527 -1.166620 1.894017 11 1 0 1.539810 -1.159061 2.017038 12 6 0 0.693325 0.772225 1.424137 13 1 0 1.539959 1.159393 2.016763 14 1 0 -0.225386 1.167117 1.893810 15 6 0 -2.294383 0.000032 0.336586 16 1 0 -3.349502 0.000070 0.027609 17 1 0 -2.118374 0.000042 1.421521 18 8 0 -1.675202 1.157760 -0.251448 19 8 0 -1.675293 -1.157757 -0.251424 20 6 0 -0.417600 0.778668 -0.850974 21 1 0 -0.455735 1.230829 -1.860396 22 6 0 -0.417619 -0.778780 -0.850865 23 1 0 -0.455670 -1.231077 -1.860227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949213 1.1849806 1.0822371 Standard basis: VSTO-6G (5D, 7F) 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 389.1837388337 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -0.000106 0.000004 Ang= 0.01 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) = -0.113671566193 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9970 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 0.000018381 0.000008132 -0.000016031 2 6 0.000017134 -0.000006118 -0.000020105 3 6 -0.000010427 -0.000007803 0.000003280 4 6 -0.000011830 0.000008072 -0.000000448 5 1 -0.000001495 0.000001112 -0.000001606 6 1 -0.000000905 -0.000001186 -0.000001146 7 1 0.000003124 0.000007465 0.000004149 8 1 0.000003720 -0.000007862 0.000001978 9 6 -0.000002803 -0.000008344 -0.000003016 10 1 0.000000653 0.000002008 0.000002905 11 1 0.000006238 -0.000004344 0.000007441 12 6 -0.000001966 0.000008467 -0.000002203 13 1 0.000005527 0.000004261 0.000007735 14 1 0.000000902 -0.000002100 0.000001524 15 6 -0.000024094 -0.000001659 0.000017547 16 1 0.000007952 -0.000000118 -0.000003141 17 1 -0.000001366 0.000000446 -0.000010422 18 8 -0.000003201 -0.000012244 -0.000026717 19 8 -0.000002551 0.000016650 -0.000022696 20 6 0.000000972 0.000021170 0.000054482 21 1 -0.000003021 0.000018920 -0.000022161 22 6 0.000001507 -0.000026921 0.000053531 23 1 -0.000002452 -0.000018002 -0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054482 RMS 0.000014208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031213 RMS 0.000008221 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.84D-07 DEPred=-3.66D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.33D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00339 0.00363 0.00610 0.01173 0.01617 Eigenvalues --- 0.01886 0.01939 0.02861 0.03111 0.03629 Eigenvalues --- 0.03937 0.04346 0.04535 0.04909 0.05017 Eigenvalues --- 0.05189 0.05229 0.05807 0.06858 0.07238 Eigenvalues --- 0.07701 0.07768 0.07851 0.07857 0.08375 Eigenvalues --- 0.08711 0.09378 0.09717 0.10209 0.10366 Eigenvalues --- 0.11511 0.11978 0.12103 0.15986 0.16000 Eigenvalues --- 0.16291 0.18921 0.22186 0.23781 0.24149 Eigenvalues --- 0.25532 0.25788 0.27688 0.27807 0.30178 Eigenvalues --- 0.31692 0.32905 0.32937 0.32941 0.33156 Eigenvalues --- 0.33237 0.33290 0.33370 0.33529 0.33750 Eigenvalues --- 0.34094 0.36139 0.36217 0.36218 0.36234 Eigenvalues --- 0.39363 0.42105 0.51108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.42960854D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13152 -0.17277 -0.09452 0.13577 Iteration 1 RMS(Cart)= 0.00017879 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 0.00000 0.00000 0.00000 0.00000 2.53610 R2 2.86804 0.00002 0.00001 0.00008 0.00009 2.86813 R3 2.03746 0.00000 0.00000 0.00000 0.00000 2.03746 R4 2.86804 0.00002 0.00001 0.00009 0.00009 2.86813 R5 2.03746 0.00000 0.00000 0.00000 0.00000 2.03746 R6 2.09215 0.00001 0.00000 0.00003 0.00002 2.09218 R7 2.93045 0.00001 -0.00001 0.00002 0.00001 2.93046 R8 2.93623 0.00001 -0.00002 0.00002 0.00000 2.93623 R9 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R10 2.93044 0.00001 -0.00002 0.00003 0.00001 2.93045 R11 2.93624 0.00000 -0.00002 0.00001 -0.00001 2.93623 R12 2.08775 0.00000 -0.00001 0.00001 0.00000 2.08775 R13 2.08547 0.00001 0.00000 0.00003 0.00004 2.08550 R14 2.91802 0.00001 -0.00002 0.00003 0.00002 2.91803 R15 2.08547 0.00001 0.00000 0.00003 0.00003 2.08550 R16 2.08775 0.00000 -0.00001 0.00000 -0.00001 2.08775 R17 2.07762 -0.00001 -0.00001 -0.00002 -0.00003 2.07759 R18 2.07703 -0.00001 0.00000 -0.00003 -0.00003 2.07700 R19 2.71851 0.00000 0.00002 -0.00001 0.00001 2.71852 R20 2.71852 0.00000 0.00002 -0.00001 0.00001 2.71852 R21 2.72848 0.00000 0.00001 -0.00003 -0.00002 2.72846 R22 2.72848 0.00000 0.00001 -0.00003 -0.00002 2.72845 R23 2.09140 0.00003 -0.00001 0.00011 0.00010 2.09150 R24 2.94315 0.00003 0.00000 0.00011 0.00011 2.94326 R25 2.09140 0.00003 -0.00001 0.00011 0.00010 2.09150 A1 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A2 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A3 2.08005 0.00000 0.00001 0.00000 0.00001 2.08006 A4 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A5 2.20320 0.00000 0.00000 0.00000 0.00000 2.20320 A6 2.08004 0.00000 0.00001 0.00001 0.00001 2.08005 A7 1.97477 0.00000 0.00001 -0.00002 -0.00001 1.97476 A8 1.87380 0.00000 -0.00001 0.00007 0.00006 1.87386 A9 1.84555 -0.00001 -0.00006 -0.00004 -0.00010 1.84544 A10 1.93133 0.00000 0.00000 -0.00004 -0.00004 1.93129 A11 1.92785 0.00000 -0.00001 0.00004 0.00003 1.92788 A12 1.90733 0.00001 0.00008 0.00000 0.00008 1.90741 A13 1.97478 0.00000 0.00001 -0.00003 -0.00002 1.97476 A14 1.87381 0.00000 -0.00001 0.00006 0.00005 1.87386 A15 1.84551 -0.00001 -0.00006 -0.00002 -0.00008 1.84543 A16 1.93131 0.00000 0.00000 -0.00003 -0.00003 1.93128 A17 1.92785 0.00000 -0.00001 0.00004 0.00002 1.92787 A18 1.90735 0.00001 0.00007 -0.00001 0.00007 1.90742 A19 1.90691 0.00000 0.00001 0.00001 0.00002 1.90693 A20 1.91157 0.00000 -0.00001 0.00004 0.00003 1.91160 A21 1.91982 0.00000 0.00000 -0.00001 0.00000 1.91981 A22 1.85903 0.00000 -0.00001 -0.00001 -0.00002 1.85901 A23 1.93622 0.00000 0.00001 -0.00005 -0.00003 1.93619 A24 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A25 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A26 1.91157 0.00000 -0.00001 0.00004 0.00003 1.91159 A27 1.90692 0.00000 0.00001 0.00000 0.00001 1.90693 A28 1.92924 0.00000 0.00000 0.00002 0.00002 1.92926 A29 1.93622 0.00000 0.00001 -0.00005 -0.00003 1.93619 A30 1.85903 0.00000 -0.00001 -0.00001 -0.00002 1.85901 A31 2.01650 0.00000 -0.00001 0.00005 0.00004 2.01654 A32 1.87356 0.00000 0.00001 -0.00002 -0.00002 1.87355 A33 1.87356 0.00000 0.00001 -0.00003 -0.00002 1.87354 A34 1.91193 0.00000 0.00000 0.00002 0.00002 1.91195 A35 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A36 1.87066 -0.00001 -0.00001 -0.00004 -0.00005 1.87060 A37 1.91062 0.00002 0.00000 0.00002 0.00003 1.91065 A38 1.91061 0.00002 0.00001 0.00003 0.00004 1.91065 A39 1.95053 0.00003 0.00018 0.00008 0.00026 1.95079 A40 1.95111 -0.00001 -0.00008 -0.00002 -0.00010 1.95101 A41 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91453 A42 1.81465 -0.00001 -0.00009 -0.00003 -0.00012 1.81453 A43 1.83643 -0.00001 0.00000 -0.00003 -0.00003 1.83640 A44 1.99174 0.00001 -0.00001 0.00002 0.00001 1.99175 A45 1.95056 0.00003 0.00020 0.00006 0.00026 1.95082 A46 1.91454 0.00000 0.00000 -0.00002 -0.00001 1.91453 A47 1.95110 -0.00001 -0.00009 -0.00002 -0.00010 1.95100 A48 1.83643 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A49 1.81463 -0.00001 -0.00009 -0.00002 -0.00011 1.81452 A50 1.99174 0.00001 -0.00001 0.00003 0.00002 1.99176 D1 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 D2 3.12512 0.00000 0.00000 0.00004 0.00004 3.12516 D3 -3.12510 0.00000 -0.00001 -0.00004 -0.00005 -3.12515 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -3.13992 0.00000 0.00000 0.00004 0.00004 -3.13987 D6 -1.00389 0.00000 0.00000 0.00003 0.00002 -1.00387 D7 1.03098 0.00001 0.00005 0.00003 0.00008 1.03106 D8 -0.01356 0.00000 -0.00001 0.00010 0.00009 -0.01346 D9 2.12247 0.00000 -0.00001 0.00008 0.00007 2.12254 D10 -2.12584 0.00001 0.00004 0.00009 0.00013 -2.12571 D11 3.13992 0.00000 0.00002 -0.00007 -0.00005 3.13987 D12 1.00390 0.00000 0.00002 -0.00005 -0.00004 1.00386 D13 -1.03096 -0.00001 -0.00004 -0.00006 -0.00010 -1.03106 D14 0.01355 0.00000 0.00000 -0.00009 -0.00009 0.01346 D15 -2.12248 0.00000 0.00000 -0.00007 -0.00007 -2.12254 D16 2.12585 -0.00001 -0.00005 -0.00008 -0.00013 2.12572 D17 -0.95505 0.00000 0.00000 0.00003 0.00004 -0.95502 D18 1.16862 0.00000 0.00000 0.00008 0.00008 1.16870 D19 -3.08440 0.00000 -0.00002 0.00009 0.00007 -3.08433 D20 -3.11782 0.00000 0.00000 0.00004 0.00004 -3.11778 D21 -0.99414 0.00000 -0.00001 0.00009 0.00008 -0.99406 D22 1.03602 0.00000 -0.00002 0.00010 0.00008 1.03609 D23 1.03877 0.00000 -0.00003 0.00002 -0.00002 1.03875 D24 -3.12074 0.00000 -0.00004 0.00007 0.00003 -3.12071 D25 -1.09058 0.00000 -0.00006 0.00008 0.00002 -1.09056 D26 3.00624 0.00001 0.00017 0.00005 0.00022 3.00646 D27 -1.25110 0.00001 0.00013 0.00005 0.00018 -1.25091 D28 0.97641 0.00001 0.00006 0.00005 0.00011 0.97652 D29 -1.13448 0.00000 0.00014 0.00002 0.00016 -1.13432 D30 0.89137 0.00000 0.00010 0.00002 0.00012 0.89149 D31 3.11888 0.00000 0.00003 0.00002 0.00005 3.11892 D32 0.99421 0.00000 0.00018 -0.00001 0.00018 0.99438 D33 3.02006 0.00000 0.00014 -0.00001 0.00013 3.02019 D34 -1.03562 0.00000 0.00007 0.00000 0.00007 -1.03555 D35 3.08435 0.00000 0.00005 -0.00008 -0.00004 3.08432 D36 -1.16868 0.00000 0.00004 -0.00007 -0.00003 -1.16872 D37 0.95500 0.00000 0.00003 -0.00003 0.00000 0.95500 D38 -1.03605 0.00000 0.00005 -0.00010 -0.00005 -1.03610 D39 0.99410 0.00000 0.00004 -0.00009 -0.00005 0.99405 D40 3.11779 0.00000 0.00003 -0.00005 -0.00002 3.11777 D41 1.09056 0.00000 0.00008 -0.00008 0.00000 1.09056 D42 3.12071 0.00000 0.00007 -0.00007 0.00000 3.12071 D43 -1.03879 0.00000 0.00006 -0.00003 0.00003 -1.03876 D44 -3.00637 -0.00001 -0.00014 -0.00001 -0.00015 -3.00651 D45 -0.97653 -0.00001 -0.00002 -0.00002 -0.00004 -0.97657 D46 1.25096 -0.00001 -0.00010 -0.00001 -0.00010 1.25086 D47 1.13436 0.00000 -0.00011 0.00003 -0.00008 1.13427 D48 -3.11899 0.00000 0.00001 0.00001 0.00002 -3.11897 D49 -0.89150 0.00000 -0.00007 0.00003 -0.00004 -0.89154 D50 -0.99433 0.00000 -0.00015 0.00005 -0.00010 -0.99444 D51 1.03551 0.00000 -0.00003 0.00003 0.00000 1.03551 D52 -3.02019 0.00000 -0.00011 0.00005 -0.00006 -3.02025 D53 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 D54 -2.11308 0.00000 -0.00001 -0.00006 -0.00007 -2.11315 D55 2.11189 0.00000 0.00000 -0.00003 -0.00003 2.11185 D56 -2.11181 0.00000 -0.00004 0.00002 -0.00002 -2.11184 D57 2.05826 0.00000 -0.00003 -0.00004 -0.00007 2.05819 D58 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D59 2.11315 0.00000 -0.00004 0.00006 0.00002 2.11317 D60 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D61 -2.05818 0.00000 -0.00002 0.00002 0.00001 -2.05817 D62 -2.33057 0.00001 0.00002 -0.00013 -0.00011 -2.33068 D63 1.75058 0.00000 0.00002 -0.00018 -0.00016 1.75042 D64 -0.32243 0.00000 0.00002 -0.00019 -0.00017 -0.32260 D65 2.33065 -0.00001 -0.00003 0.00011 0.00008 2.33073 D66 -1.75050 0.00000 -0.00003 0.00016 0.00013 -1.75037 D67 0.32250 0.00000 -0.00003 0.00017 0.00014 0.32264 D68 -1.88064 0.00000 -0.00010 0.00014 0.00004 -1.88061 D69 2.29521 0.00000 -0.00005 0.00014 0.00009 2.29529 D70 0.19610 0.00000 0.00000 0.00014 0.00014 0.19624 D71 1.88047 0.00000 0.00014 -0.00009 0.00004 1.88052 D72 -0.19628 0.00000 0.00003 -0.00008 -0.00005 -0.19634 D73 -2.29538 0.00000 0.00008 -0.00009 -0.00001 -2.29539 D74 0.00008 0.00000 -0.00003 -0.00002 -0.00005 0.00003 D75 2.10075 0.00002 0.00020 0.00003 0.00023 2.10099 D76 -2.20455 0.00001 0.00009 0.00000 0.00009 -2.20446 D77 -2.10057 -0.00002 -0.00025 -0.00008 -0.00033 -2.10090 D78 0.00011 0.00000 -0.00002 -0.00004 -0.00005 0.00006 D79 1.97799 -0.00001 -0.00013 -0.00007 -0.00020 1.97779 D80 2.20472 -0.00001 -0.00014 -0.00004 -0.00018 2.20454 D81 -1.97779 0.00001 0.00009 0.00001 0.00010 -1.97769 D82 0.00009 0.00000 -0.00002 -0.00003 -0.00005 0.00005 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-3.019768D-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(3,20) 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(4,22) 1.5538 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5441 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1048 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0991 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4386 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4439 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4438 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1067 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5574 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1067 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5818 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.2339 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.1778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5821 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.2339 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.1775 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.146 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.3608 -DE/DX = 0.0 ! ! A9 A(2,3,20) 105.742 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.6569 -DE/DX = 0.0 ! ! A11 A(7,3,20) 110.4577 -DE/DX = 0.0 ! ! A12 A(12,3,20) 109.282 -DE/DX = 0.0 ! ! A13 A(1,4,8) 113.1468 -DE/DX = 0.0 ! ! A14 A(1,4,9) 107.3616 -DE/DX = 0.0 ! ! A15 A(1,4,22) 105.7399 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.6561 -DE/DX = 0.0 ! ! A17 A(8,4,22) 110.4579 -DE/DX = 0.0 ! ! A18 A(9,4,22) 109.2832 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.258 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.5248 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.9973 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5146 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9374 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5373 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9968 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.5248 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.2586 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.537 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9374 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5148 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.5368 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.3472 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.3472 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5454 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5459 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.1808 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.4705 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.4699 -DE/DX = 0.0 ! ! A39 A(3,20,18) 111.7572 -DE/DX = 0.0 ! ! A40 A(3,20,21) 111.7903 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.6954 -DE/DX = 0.0 ! ! A42 A(18,20,21) 103.9715 -DE/DX = 0.0 ! ! A43 A(18,20,22) 105.2195 -DE/DX = 0.0 ! ! A44 A(21,20,22) 114.1183 -DE/DX = 0.0 ! ! A45 A(4,22,19) 111.7587 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.6952 -DE/DX = 0.0 ! ! A47 A(4,22,23) 111.79 -DE/DX = 0.0 ! ! A48 A(19,22,20) 105.2194 -DE/DX = 0.0 ! ! A49 A(19,22,23) 103.9709 -DE/DX = 0.0 ! ! A50 A(20,22,23) 114.1181 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.0563 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.055 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.9039 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.5186 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 59.071 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.7768 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.6086 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -121.8018 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 179.9044 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.5191 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -59.0698 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.7764 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.6089 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 121.8022 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7204 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9572 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.7231 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.6379 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -56.9603 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.3594 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 59.5171 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -178.8053 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -62.4856 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) 172.2446 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -71.6826 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 55.9441 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) -65.0011 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 51.0717 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.6984 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) 56.9639 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 173.0367 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -59.3366 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.7204 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9605 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7177 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.3611 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 56.9579 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.6362 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 62.4843 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 178.8034 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -59.5183 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) -172.2522 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -55.9509 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 71.675 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) 64.9938 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.705 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -51.079 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) -56.9711 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 59.3301 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -173.0439 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0019 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -121.0706 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 121.0021 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.998 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 117.9295 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0022 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 121.0748 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0024 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -117.9249 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -133.5319 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 100.3009 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -18.4736 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 133.5361 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -100.2964 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 18.4779 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) -107.7529 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 131.5057 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.2359 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) 107.7432 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.2461 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -131.5153 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0046 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) 120.3643 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -126.3114 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) -120.3535 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0062 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 113.3305 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 126.3213 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -113.319 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615411 0.318547 0.001440 2 6 0 -2.636887 1.658961 0.064045 3 6 0 -3.865801 2.239869 0.739127 4 6 0 -3.824124 -0.361718 0.617618 5 1 0 -1.830586 -0.287151 -0.422404 6 1 0 -1.872465 2.326296 -0.300357 7 1 0 -3.858214 3.346235 0.779276 8 1 0 -3.781130 -1.466201 0.554527 9 6 0 -3.910766 0.098804 2.095846 10 1 0 -4.816037 -0.332611 2.559443 11 1 0 -3.049422 -0.301293 2.657896 12 6 0 -3.935445 1.641074 2.167885 13 1 0 -3.086450 2.014342 2.766026 14 1 0 -4.853318 1.998285 2.668355 15 6 0 -6.926154 0.870506 1.087453 16 1 0 -7.985594 0.867291 0.793654 17 1 0 -6.734132 0.822983 2.168625 18 8 0 -6.334384 2.064518 0.545564 19 8 0 -6.297348 -0.248170 0.437321 20 6 0 -5.079875 1.734791 -0.088622 21 1 0 -5.140188 2.232723 -1.075163 22 6 0 -5.054921 0.179242 -0.161336 23 1 0 -5.100648 -0.226180 -1.190109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342047 0.000000 3 C 2.408140 1.517702 0.000000 4 C 1.517703 2.408136 2.604757 0.000000 5 H 1.078177 2.161968 3.446315 2.249756 0.000000 6 H 2.161968 1.078177 2.249752 3.446313 2.616631 7 H 3.363998 2.202292 1.107120 3.711632 4.330913 8 H 2.202301 3.364001 3.711631 1.107119 2.479753 9 C 2.472400 2.860956 2.535126 1.550724 3.289026 10 H 3.436589 3.865497 3.291528 2.180693 4.219764 11 H 2.762123 3.277323 3.287196 2.183243 3.312705 12 C 2.860952 2.472390 1.550727 2.535132 3.854618 13 H 3.277275 2.762083 2.183247 3.287169 4.127972 14 H 3.865511 3.436588 2.180704 3.291561 4.890084 15 C 4.479574 4.479602 3.370793 3.370713 5.439178 16 H 5.455968 5.455981 4.342768 4.342727 6.379315 17 H 4.681346 4.681402 3.504048 3.503895 5.656023 18 O 4.144303 3.750709 2.482361 3.491879 5.172186 19 O 3.750709 4.144329 3.491969 2.482385 4.548914 20 C 2.843843 2.448928 1.553786 2.543823 3.841555 21 H 3.346287 2.809539 2.217151 3.365806 4.210620 22 C 2.448900 2.843810 2.543822 1.553791 3.268336 23 H 2.809434 3.346158 3.365739 2.217151 3.359523 6 7 8 9 10 6 H 0.000000 7 H 2.479734 0.000000 8 H 4.330919 4.818298 0.000000 9 C 3.854631 3.504557 2.200389 0.000000 10 H 4.890078 4.197657 2.525025 1.104789 0.000000 11 H 4.128040 4.181844 2.513279 1.103582 1.769634 12 C 3.289017 2.200402 3.504553 1.544148 2.196405 13 H 3.312669 2.513310 4.181805 2.190416 2.922728 14 H 4.219754 2.525038 4.197680 2.196405 2.333737 15 C 5.439219 3.954296 3.954160 3.271841 2.840217 16 H 6.379333 4.814627 4.814549 4.346320 3.821500 17 H 5.656114 4.070380 4.070122 2.915669 2.273152 18 O 4.548937 2.798006 4.357197 3.484441 3.479557 19 O 5.172198 4.357299 2.797980 2.926922 2.589366 20 C 3.268362 2.200558 3.513791 2.969035 3.369868 21 H 3.359626 2.514420 4.264383 4.015019 4.460535 22 C 3.841510 3.513788 2.200565 2.531883 2.778794 23 H 4.210458 4.264302 2.514464 3.509833 3.761844 11 12 13 14 15 11 H 0.000000 12 C 2.190419 0.000000 13 H 2.318454 1.103582 0.000000 14 H 2.922705 1.104790 1.769638 0.000000 15 C 4.343783 3.271918 4.343880 2.840385 0.000000 16 H 5.404330 4.346373 5.404404 3.821623 1.099428 17 H 3.883358 2.915805 3.883530 2.273439 1.099119 18 O 4.566179 2.926797 3.934723 2.589244 1.438576 19 O 3.934820 3.484635 4.566366 3.479842 1.438577 20 C 3.976398 2.531862 3.492979 2.778791 2.353483 21 H 4.972752 3.509816 4.361222 3.761805 3.118047 22 C 3.492995 2.969082 3.976420 3.369972 2.353472 23 H 4.361229 4.015029 4.972719 4.460623 3.118089 16 17 18 19 20 16 H 0.000000 17 H 1.859749 0.000000 18 O 2.054604 2.082195 0.000000 19 O 2.054604 2.082202 2.315516 0.000000 20 C 3.158190 2.943318 1.443850 2.385579 0.000000 21 H 3.667863 3.879456 2.020186 3.127532 1.106723 22 C 3.158205 2.943275 2.385582 1.443847 1.557448 23 H 3.667957 3.879447 3.127614 2.020174 2.249247 21 22 23 21 H 0.000000 22 C 2.249252 0.000000 23 H 2.461906 1.106721 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 2.021353 -0.671148 -0.658664 2 6 0 2.021397 0.670899 -0.658811 3 6 0 0.793007 1.302367 -0.029743 4 6 0 0.792915 -1.302390 -0.029460 5 1 0 2.801821 -1.308507 -1.042212 6 1 0 2.801899 1.308123 -1.042512 7 1 0 0.818512 2.409135 -0.041000 8 1 0 0.818333 -2.409163 -0.040458 9 6 0 0.693243 -0.771923 1.424298 10 1 0 -0.225527 -1.166620 1.894017 11 1 0 1.539810 -1.159061 2.017038 12 6 0 0.693325 0.772225 1.424137 13 1 0 1.539959 1.159393 2.016763 14 1 0 -0.225386 1.167117 1.893810 15 6 0 -2.294383 0.000032 0.336586 16 1 0 -3.349502 0.000070 0.027609 17 1 0 -2.118374 0.000042 1.421521 18 8 0 -1.675202 1.157760 -0.251448 19 8 0 -1.675293 -1.157757 -0.251424 20 6 0 -0.417600 0.778668 -0.850974 21 1 0 -0.455735 1.230829 -1.860396 22 6 0 -0.417619 -0.778780 -0.850865 23 1 0 -0.455670 -1.231077 -1.860227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949213 1.1849806 1.0822371 ********************************************************************** 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 -- -1.16230 -1.10533 -1.04689 -0.97067 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77379 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63610 -0.61520 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49215 -0.48783 -0.47041 -0.46950 -0.43643 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08032 0.11104 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20289 0.20508 0.20909 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 -- -1.16230 -1.10533 -1.04689 -0.97067 -0.95942 1 1 C 1S 0.15824 -0.30171 -0.02468 -0.05135 -0.18342 2 1PX -0.06569 0.07886 0.01579 0.01941 0.07486 3 1PY 0.03787 -0.07253 0.01993 -0.01536 0.13849 4 1PZ 0.02862 -0.04317 -0.00573 0.04634 -0.03708 5 2 C 1S 0.15824 -0.30171 0.02465 -0.05139 0.18333 6 1PX -0.06569 0.07886 -0.01578 0.01942 -0.07486 7 1PY -0.03786 0.07252 0.01994 0.01534 0.13854 8 1PZ 0.02863 -0.04319 0.00573 0.04632 0.03707 9 3 C 1S 0.22571 -0.27842 0.10799 0.00083 0.43373 10 1PX -0.03593 -0.04883 -0.04216 0.05373 0.00445 11 1PY -0.07640 0.08342 0.00674 -0.00035 0.02853 12 1PZ -0.00663 0.00093 -0.00813 0.16254 -0.00330 13 4 C 1S 0.22571 -0.27841 -0.10801 0.00093 -0.43372 14 1PX -0.03593 -0.04884 0.04215 0.05373 -0.00446 15 1PY 0.07640 -0.08342 0.00673 0.00037 0.02853 16 1PZ -0.00665 0.00095 0.00813 0.16255 0.00335 17 5 H 1S 0.04015 -0.08889 -0.01121 -0.02054 -0.09243 18 6 H 1S 0.04015 -0.08889 0.01120 -0.02056 0.09239 19 7 H 1S 0.06959 -0.08781 0.05271 0.00064 0.20926 20 8 H 1S 0.06959 -0.08780 -0.05271 0.00069 -0.20926 21 9 C 1S 0.17726 -0.22225 -0.04501 0.36570 -0.20635 22 1PX -0.01157 -0.02574 0.00825 0.00638 -0.00774 23 1PY 0.03036 -0.03668 0.02679 0.07157 0.12069 24 1PZ -0.06260 0.06955 0.02130 0.04206 0.07921 25 10 H 1S 0.07569 -0.06726 -0.02817 0.16496 -0.09403 26 11 H 1S 0.05869 -0.08890 -0.01680 0.16831 -0.09723 27 12 C 1S 0.17726 -0.22226 0.04501 0.36565 0.20648 28 1PX -0.01157 -0.02574 -0.00825 0.00638 0.00775 29 1PY -0.03037 0.03669 0.02679 -0.07159 0.12065 30 1PZ -0.06259 0.06955 -0.02131 0.04210 -0.07922 31 13 H 1S 0.05869 -0.08891 0.01680 0.16828 0.09729 32 14 H 1S 0.07568 -0.06727 0.02817 0.16493 0.09409 33 15 C 1S 0.26397 0.27559 0.00001 0.31878 0.00000 34 1PX 0.13110 0.07963 0.00001 -0.02988 -0.00001 35 1PY -0.00001 -0.00001 0.25367 0.00001 -0.12557 36 1PZ -0.08696 -0.08815 -0.00001 0.03539 0.00000 37 16 H 1S 0.07396 0.09714 0.00001 0.14771 0.00000 38 17 H 1S 0.09619 0.08294 0.00000 0.16534 0.00000 39 18 O 1S 0.36544 0.34062 0.60495 0.01292 -0.18640 40 1PX 0.08411 -0.02080 0.07586 -0.16604 0.08850 41 1PY -0.16387 -0.13471 -0.08050 -0.05613 0.04194 42 1PZ -0.00321 0.01648 -0.00595 0.13355 -0.03574 43 19 O 1S 0.36545 0.34066 -0.60493 0.01289 0.18641 44 1PX 0.08412 -0.02078 -0.07588 -0.16603 -0.08850 45 1PY 0.16387 0.13472 -0.08048 0.05615 0.04194 46 1PZ -0.00321 0.01648 0.00594 0.13354 0.03574 47 20 C 1S 0.33288 -0.05028 0.18532 -0.33141 0.17857 48 1PX -0.05394 -0.18246 -0.11150 0.00974 0.11423 49 1PY -0.06842 0.00091 0.10305 0.04506 0.10166 50 1PZ 0.08299 0.00658 0.06886 0.06379 0.02701 51 21 H 1S 0.10439 -0.02330 0.07332 -0.16582 0.08718 52 22 C 1S 0.33288 -0.05027 -0.18533 -0.33137 -0.17861 53 1PX -0.05394 -0.18247 0.11150 0.00976 -0.11423 54 1PY 0.06843 -0.00092 0.10304 -0.04507 0.10165 55 1PZ 0.08298 0.00657 -0.06886 0.06381 -0.02702 56 23 H 1S 0.10439 -0.02330 -0.07333 -0.16580 -0.08721 6 7 8 9 10 O O O O O Eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77379 -0.76133 1 1 C 1S 0.43794 -0.16349 -0.06969 -0.11528 0.31709 2 1PX 0.04541 -0.09078 -0.00617 -0.15251 0.00228 3 1PY 0.14782 -0.06983 0.05111 -0.16636 -0.22804 4 1PZ -0.03057 0.00195 -0.03047 0.08157 -0.01669 5 2 C 1S 0.43798 -0.16348 0.06968 -0.11530 -0.31709 6 1PX 0.04539 -0.09078 0.00617 -0.15249 -0.00229 7 1PY -0.14780 0.06984 0.05112 0.16637 -0.22805 8 1PZ -0.03053 0.00194 0.03046 0.08154 0.01674 9 3 C 1S -0.02391 0.07917 0.05798 0.34802 -0.07223 10 1PX 0.14704 -0.08025 0.13237 0.00754 -0.18176 11 1PY -0.02461 -0.01646 0.00836 0.12768 -0.00440 12 1PZ -0.09252 -0.06792 0.16763 -0.00996 0.19176 13 4 C 1S -0.02400 0.07915 -0.05800 0.34803 0.07221 14 1PX 0.14704 -0.08025 -0.13236 0.00753 0.18175 15 1PY 0.02459 0.01646 0.00834 -0.12768 -0.00444 16 1PZ -0.09252 -0.06791 -0.16764 -0.00996 -0.19176 17 5 H 1S 0.18199 -0.09066 -0.04606 -0.07544 0.23264 18 6 H 1S 0.18201 -0.09065 0.04606 -0.07545 -0.23264 19 7 H 1S -0.02107 0.02358 0.03254 0.23070 -0.03819 20 8 H 1S -0.02112 0.02357 -0.03255 0.23070 0.03817 21 9 C 1S -0.25363 -0.09773 -0.24764 -0.15302 -0.28989 22 1PX 0.03821 -0.03841 -0.02397 0.01032 0.03726 23 1PY -0.04243 -0.02414 0.13482 -0.13143 0.15414 24 1PZ -0.02666 -0.04436 -0.00704 -0.17880 -0.04867 25 10 H 1S -0.12616 -0.02606 -0.12993 -0.09072 -0.19233 26 11 H 1S -0.09976 -0.07013 -0.15122 -0.09544 -0.16070 27 12 C 1S -0.25359 -0.09775 0.24766 -0.15299 0.28991 28 1PX 0.03822 -0.03841 0.02399 0.01032 -0.03725 29 1PY 0.04245 0.02413 0.13481 0.13140 0.15414 30 1PZ -0.02668 -0.04437 0.00703 -0.17882 0.04864 31 13 H 1S -0.09973 -0.07014 0.15123 -0.09542 0.16071 32 14 H 1S -0.12614 -0.02608 0.12994 -0.09070 0.19233 33 15 C 1S 0.27557 0.44118 0.00001 -0.02437 0.00001 34 1PX -0.03405 -0.10671 0.00001 -0.00046 -0.00001 35 1PY -0.00001 0.00000 0.23123 0.00000 -0.10930 36 1PZ -0.01584 0.10141 0.00000 0.01018 -0.00001 37 16 H 1S 0.13853 0.23836 0.00001 -0.01202 0.00001 38 17 H 1S 0.10061 0.24145 0.00001 -0.01308 0.00000 39 18 O 1S 0.04572 -0.34420 0.09117 0.15487 -0.04717 40 1PX -0.14871 -0.10616 -0.25719 -0.03419 0.13218 41 1PY -0.06835 -0.14234 -0.05824 0.09965 0.02592 42 1PZ 0.07932 0.09836 0.18224 0.07690 -0.06174 43 19 O 1S 0.04574 -0.34419 -0.09119 0.15487 0.04715 44 1PX -0.14872 -0.10616 0.25719 -0.03420 -0.13219 45 1PY 0.06836 0.14235 -0.05825 -0.09964 0.02594 46 1PZ 0.07932 0.09836 -0.18222 0.07691 0.06173 47 20 C 1S -0.17370 0.18957 -0.32457 -0.15591 0.07223 48 1PX 0.02788 0.16207 0.03760 0.10701 -0.06240 49 1PY 0.00620 -0.13137 -0.16953 0.18620 0.03760 50 1PZ -0.01791 -0.05461 0.05092 0.14192 0.02808 51 21 H 1S -0.06675 0.08238 -0.20871 -0.10226 0.02652 52 22 C 1S -0.17373 0.18955 0.32458 -0.15590 -0.07222 53 1PX 0.02786 0.16208 -0.03760 0.10700 0.06241 54 1PY -0.00619 0.13136 -0.16952 -0.18619 0.03761 55 1PZ -0.01791 -0.05460 -0.05092 0.14195 -0.02809 56 23 H 1S -0.06677 0.08236 0.20872 -0.10225 -0.02651 11 12 13 14 15 O O O O O Eigenvalues -- -0.66505 -0.64970 -0.63610 -0.61520 -0.56583 1 1 C 1S -0.00661 0.06071 -0.21981 -0.00946 0.00154 2 1PX -0.06207 0.23675 -0.14301 -0.13372 -0.07828 3 1PY 0.15199 -0.06130 0.15226 0.17718 0.03448 4 1PZ 0.03497 -0.16125 0.04769 -0.02317 0.17272 5 2 C 1S -0.00657 0.06067 0.21982 -0.00942 0.00157 6 1PX -0.06206 0.23674 0.14308 -0.13370 -0.07827 7 1PY -0.15196 0.06123 0.15229 -0.17715 -0.03442 8 1PZ 0.03500 -0.16126 -0.04775 -0.02314 0.17270 9 3 C 1S -0.03269 -0.01013 -0.21942 -0.06410 -0.02084 10 1PX -0.08968 -0.14012 0.15401 -0.09997 0.16761 11 1PY -0.21642 0.19501 -0.07057 -0.16507 -0.01608 12 1PZ 0.03847 -0.02350 0.05840 -0.11600 0.06735 13 4 C 1S -0.03267 -0.01016 0.21943 -0.06407 -0.02075 14 1PX -0.08970 -0.14011 -0.15402 -0.09997 0.16764 15 1PY 0.21643 -0.19500 -0.07065 0.16504 0.01600 16 1PZ 0.03840 -0.02347 -0.05838 -0.11605 0.06743 17 5 H 1S -0.09774 0.19916 -0.24810 -0.13389 -0.09447 18 6 H 1S -0.09770 0.19912 0.24816 -0.13384 -0.09443 19 7 H 1S -0.15762 0.12092 -0.14628 -0.14052 -0.01970 20 8 H 1S -0.15760 0.12090 0.14634 -0.14050 -0.01960 21 9 C 1S -0.04844 -0.01112 -0.13900 0.01439 -0.02910 22 1PX -0.10773 -0.19315 -0.04055 -0.10511 0.32612 23 1PY 0.07308 -0.09565 0.06364 0.12433 -0.01892 24 1PZ -0.14272 0.09902 -0.12582 0.03414 -0.02805 25 10 H 1S -0.01562 0.16400 -0.09024 0.05057 -0.18705 26 11 H 1S -0.14254 -0.04122 -0.14482 -0.06629 0.15406 27 12 C 1S -0.04841 -0.01113 0.13900 0.01439 -0.02903 28 1PX -0.10773 -0.19314 0.04057 -0.10512 0.32613 29 1PY -0.07308 0.09568 0.06371 -0.12431 0.01891 30 1PZ -0.14269 0.09898 0.12585 0.03417 -0.02796 31 13 H 1S -0.14251 -0.04123 0.14485 -0.06628 0.15415 32 14 H 1S -0.01561 0.16398 0.09025 0.05057 -0.18698 33 15 C 1S -0.07737 0.07938 0.00001 0.02799 0.10535 34 1PX 0.27672 0.07893 -0.00002 -0.21656 0.03308 35 1PY -0.00004 0.00001 -0.23862 -0.00002 0.00010 36 1PZ 0.11510 0.34928 -0.00002 0.23837 0.40037 37 16 H 1S -0.22765 -0.06648 0.00002 0.11555 -0.04344 38 17 H 1S 0.05580 0.28488 -0.00001 0.16199 0.31861 39 18 O 1S -0.05763 -0.05703 0.03775 0.20485 -0.04474 40 1PX 0.15475 0.22516 0.19364 -0.06684 0.25191 41 1PY -0.10012 0.07874 0.06836 0.36412 0.06043 42 1PZ 0.17885 0.10559 -0.22011 0.06027 -0.01429 43 19 O 1S -0.05764 -0.05703 -0.03779 0.20484 -0.04469 44 1PX 0.15469 0.22518 -0.19363 -0.06694 0.25211 45 1PY 0.10013 -0.07875 0.06842 -0.36410 -0.06055 46 1PZ 0.17888 0.10559 0.22007 0.06032 -0.01431 47 20 C 1S -0.04274 0.03128 -0.02111 0.02618 0.00299 48 1PX 0.03814 -0.03763 -0.21932 0.16256 -0.19451 49 1PY -0.14345 0.14463 -0.01239 0.16558 0.06391 50 1PZ 0.30537 0.09076 -0.05363 -0.06447 -0.03905 51 21 H 1S -0.24082 0.00646 0.02155 0.09704 0.04882 52 22 C 1S -0.04273 0.03128 0.02113 0.02620 0.00284 53 1PX 0.03817 -0.03767 0.21928 0.16261 -0.19461 54 1PY 0.14348 -0.14462 -0.01240 -0.16560 -0.06386 55 1PZ 0.30535 0.09077 0.05364 -0.06448 -0.03884 56 23 H 1S -0.24081 0.00646 -0.02152 0.09708 0.04859 16 17 18 19 20 O O O O O Eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51799 -0.50282 1 1 C 1S 0.04324 -0.00280 -0.08507 0.03782 -0.00968 2 1PX 0.02596 -0.13199 -0.06761 -0.18568 -0.01427 3 1PY -0.02030 -0.13597 0.03891 0.38437 0.11906 4 1PZ -0.04601 -0.04831 0.05806 0.06159 -0.13034 5 2 C 1S -0.04324 -0.00280 0.08462 0.03882 -0.00968 6 1PX -0.02601 -0.13197 0.06979 -0.18490 -0.01430 7 1PY -0.02026 0.13597 0.04342 -0.38386 -0.11909 8 1PZ 0.04613 -0.04835 -0.05878 0.06100 -0.13031 9 3 C 1S 0.12247 -0.02476 -0.02464 0.00912 -0.00888 10 1PX 0.04570 0.09811 -0.18758 0.02223 -0.17921 11 1PY 0.12016 0.03193 -0.25211 0.13708 0.03591 12 1PZ 0.12066 -0.21992 -0.04041 0.00608 -0.18221 13 4 C 1S -0.12249 -0.02475 0.02453 0.00940 -0.00889 14 1PX -0.04554 0.09811 0.18732 0.02441 -0.17920 15 1PY 0.12013 -0.03198 -0.25050 -0.14002 -0.03598 16 1PZ -0.12065 -0.21990 0.04043 0.00657 -0.18219 17 5 H 1S 0.05628 0.00124 -0.11686 -0.26383 -0.03320 18 6 H 1S -0.05632 0.00125 0.11995 -0.26244 -0.03320 19 7 H 1S 0.14421 0.01236 -0.20462 0.10444 0.01925 20 8 H 1S -0.14422 0.01236 0.20339 0.10682 0.01927 21 9 C 1S 0.09741 -0.01265 -0.02542 -0.03843 -0.03529 22 1PX -0.01821 0.08816 0.16141 -0.15517 0.24466 23 1PY -0.03631 0.01489 -0.00845 -0.25955 -0.09179 24 1PZ 0.15276 0.24555 0.03643 0.12848 0.25119 25 10 H 1S 0.11187 0.02047 -0.10342 0.18185 -0.07266 26 11 H 1S 0.10447 0.13071 0.09246 0.00787 0.24810 27 12 C 1S -0.09744 -0.01264 0.02586 -0.03813 -0.03528 28 1PX 0.01849 0.08817 -0.15957 -0.15702 0.24463 29 1PY -0.03632 -0.01484 -0.01144 0.25947 0.09181 30 1PZ -0.15275 0.24556 -0.03793 0.12797 0.25116 31 13 H 1S -0.10432 0.13072 -0.09254 0.00678 0.24807 32 14 H 1S -0.11202 0.02048 0.10128 0.18305 -0.07263 33 15 C 1S 0.00004 -0.08489 -0.00006 0.01081 0.02041 34 1PX 0.00000 0.42895 -0.00065 0.11331 -0.20882 35 1PY -0.28720 -0.00002 0.09051 0.00052 0.00001 36 1PZ 0.00013 0.08830 0.00042 -0.06688 -0.13796 37 16 H 1S -0.00001 -0.36318 0.00037 -0.06483 0.20016 38 17 H 1S 0.00010 0.05830 0.00009 -0.01269 -0.13755 39 18 O 1S 0.07870 0.07510 -0.08607 -0.06837 -0.01419 40 1PX 0.26322 -0.13326 0.22982 0.01960 0.09766 41 1PY 0.13846 -0.04252 -0.15368 -0.13649 0.00912 42 1PZ -0.09424 0.26201 0.26669 -0.05793 0.02297 43 19 O 1S -0.07875 0.07510 0.08687 -0.06736 -0.01420 44 1PX -0.26303 -0.13326 -0.23003 0.01690 0.09770 45 1PY 0.13848 0.04253 -0.15526 0.13468 -0.00911 46 1PZ 0.09421 0.26201 -0.26598 -0.06105 0.02298 47 20 C 1S -0.19909 0.00197 0.07505 -0.05980 0.05653 48 1PX -0.14439 0.17619 0.07870 -0.08915 0.10590 49 1PY -0.06739 -0.07020 -0.00915 0.10039 0.01459 50 1PZ 0.26804 -0.12514 0.28836 -0.08207 0.29138 51 21 H 1S -0.29219 0.05812 -0.16154 0.05506 -0.17336 52 22 C 1S 0.19910 0.00195 -0.07434 -0.06067 0.05652 53 1PX 0.14426 0.17621 -0.07764 -0.09005 0.10583 54 1PY -0.06745 0.07018 -0.00795 -0.10050 -0.01456 55 1PZ -0.26804 -0.12510 -0.28740 -0.08545 0.29139 56 23 H 1S 0.29222 0.05810 0.16088 0.05696 -0.17337 21 22 23 24 25 O O O O O Eigenvalues -- -0.49215 -0.48783 -0.47041 -0.46950 -0.43643 1 1 C 1S -0.05291 0.03233 -0.02062 -0.02972 -0.01477 2 1PX 0.24988 -0.25153 0.01785 0.08388 -0.09606 3 1PY 0.21720 0.01534 0.00463 0.15731 0.00606 4 1PZ -0.01625 0.15366 0.02720 -0.08311 0.00969 5 2 C 1S -0.05291 -0.03233 0.02064 -0.02970 0.01477 6 1PX 0.24986 0.25152 -0.01792 0.08388 0.09606 7 1PY -0.21723 0.01528 0.00475 -0.15732 0.00611 8 1PZ -0.01620 -0.15366 -0.02712 -0.08310 -0.00965 9 3 C 1S -0.00513 -0.08883 -0.00092 0.01414 0.04464 10 1PX -0.18726 -0.16421 -0.09147 -0.17501 -0.04681 11 1PY 0.02908 0.40736 -0.10861 0.07113 -0.07981 12 1PZ 0.26796 -0.04251 -0.10598 -0.02757 0.26574 13 4 C 1S -0.00512 0.08883 0.00091 0.01412 -0.04465 14 1PX -0.18728 0.16424 0.09162 -0.17491 0.04684 15 1PY -0.02898 0.40736 -0.10854 -0.07124 -0.07981 16 1PZ 0.26798 0.04242 0.10603 -0.02752 -0.26568 17 5 H 1S 0.00984 -0.17610 -0.01129 -0.02257 -0.07509 18 6 H 1S 0.00983 0.17610 0.01131 -0.02254 0.07511 19 7 H 1S 0.01580 0.26655 -0.08499 0.06017 -0.04417 20 8 H 1S 0.01579 -0.26655 0.08495 0.06026 0.04412 21 9 C 1S 0.00134 0.04117 -0.02285 0.05077 -0.01985 22 1PX 0.15933 0.18912 0.13061 0.10988 0.30183 23 1PY -0.26379 0.01242 0.00025 0.34802 0.01173 24 1PZ -0.17372 -0.16572 -0.04833 -0.08958 0.30084 25 10 H 1S -0.08232 -0.15554 -0.11209 -0.17055 -0.10639 26 11 H 1S 0.09467 0.05959 0.04568 -0.03929 0.30662 27 12 C 1S 0.00134 -0.04117 0.02282 0.05079 0.01985 28 1PX 0.15936 -0.18911 -0.13071 0.10970 -0.30187 29 1PY 0.26373 0.01246 0.00047 -0.34806 0.01180 30 1PZ -0.17376 0.16572 0.04838 -0.08953 -0.30085 31 13 H 1S 0.09469 -0.05959 -0.04568 -0.03937 -0.30661 32 14 H 1S -0.08232 0.15553 0.11222 -0.17046 0.10643 33 15 C 1S -0.04524 0.00001 -0.00002 0.06672 0.00000 34 1PX 0.09143 0.00000 -0.00008 0.19800 0.00000 35 1PY -0.00002 0.04298 -0.21382 -0.00008 0.00920 36 1PZ 0.03493 0.00001 0.00005 -0.13655 0.00000 37 16 H 1S -0.10275 0.00000 0.00003 -0.08628 0.00000 38 17 H 1S -0.00341 0.00000 0.00002 -0.06338 -0.00001 39 18 O 1S 0.07608 -0.02780 0.17409 -0.08425 -0.00397 40 1PX -0.17180 0.02274 -0.12589 0.01744 -0.17880 41 1PY 0.10338 0.00153 0.55153 -0.18354 -0.05577 42 1PZ 0.16999 0.10111 0.06394 0.04156 -0.24418 43 19 O 1S 0.07606 0.02779 -0.17404 -0.08437 0.00398 44 1PX -0.17181 -0.02270 0.12593 0.01755 0.17878 45 1PY -0.10331 0.00154 0.55140 0.18388 -0.05580 46 1PZ 0.16998 -0.10111 -0.06398 0.04156 0.24423 47 20 C 1S 0.06953 -0.02852 -0.04799 -0.04205 -0.01042 48 1PX 0.13764 -0.01747 0.20667 0.04615 -0.05516 49 1PY -0.11766 0.02827 0.05051 0.37449 -0.02498 50 1PZ -0.09868 -0.00075 0.00586 -0.04802 -0.10509 51 21 H 1S 0.07067 -0.00199 -0.01749 0.13799 0.06783 52 22 C 1S 0.06955 0.02852 0.04801 -0.04202 0.01043 53 1PX 0.13764 0.01746 -0.20672 0.04599 0.05515 54 1PY 0.11765 0.02826 0.05077 -0.37448 -0.02494 55 1PZ -0.09868 0.00076 -0.00588 -0.04800 0.10508 56 23 H 1S 0.07068 0.00198 0.01741 0.13803 -0.06782 26 27 28 29 30 O O O O O Eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 1 1 C 1S 0.00903 0.03147 0.01210 -0.01692 0.01351 2 1PX -0.02428 -0.26516 0.22571 0.09108 -0.17393 3 1PY -0.18160 -0.02039 0.00259 0.01400 -0.00736 4 1PZ 0.00612 0.08458 0.53065 -0.09736 -0.26790 5 2 C 1S 0.00903 -0.03148 0.01210 0.01693 0.01350 6 1PX -0.02427 0.26516 0.22575 -0.09101 -0.17391 7 1PY 0.18160 -0.02043 -0.00249 0.01404 0.00731 8 1PZ 0.00607 -0.08460 0.53061 0.09752 -0.26791 9 3 C 1S -0.00590 -0.01909 -0.02798 -0.04313 -0.04165 10 1PX -0.03640 -0.18365 0.03594 0.26208 0.13010 11 1PY -0.30912 -0.00397 0.03299 0.03776 0.04746 12 1PZ 0.01627 0.27279 -0.06815 0.13555 0.11131 13 4 C 1S -0.00590 0.01910 -0.02799 0.04313 -0.04165 14 1PX -0.03634 0.18363 0.03603 -0.26208 0.13010 15 1PY 0.30913 -0.00405 -0.03302 0.03777 -0.04744 16 1PZ 0.01625 -0.27280 -0.06810 -0.13559 0.11131 17 5 H 1S 0.08462 -0.16927 -0.01596 0.07738 -0.01600 18 6 H 1S 0.08462 0.16927 -0.01593 -0.07738 -0.01599 19 7 H 1S -0.27156 -0.01858 0.01455 0.01502 0.02181 20 8 H 1S -0.27156 0.01858 0.01455 -0.01504 0.02181 21 9 C 1S -0.00908 -0.00894 -0.04195 0.00463 0.03836 22 1PX 0.00636 -0.29035 -0.06040 0.11546 -0.00840 23 1PY -0.33108 0.01317 0.05790 0.00487 0.00394 24 1PZ -0.03973 0.22733 0.11651 0.08390 -0.08843 25 10 H 1S 0.07227 0.27079 0.04462 -0.06647 -0.00799 26 11 H 1S 0.07889 -0.09569 -0.02353 0.12109 -0.03079 27 12 C 1S -0.00909 0.00893 -0.04196 -0.00465 0.03836 28 1PX 0.00644 0.29037 -0.06033 -0.11546 -0.00836 29 1PY 0.33107 0.01309 -0.05788 0.00486 -0.00396 30 1PZ -0.03975 -0.22733 0.11655 -0.08386 -0.08844 31 13 H 1S 0.07895 0.09571 -0.02347 -0.12108 -0.03078 32 14 H 1S 0.07225 -0.27080 0.04457 0.06647 -0.00802 33 15 C 1S 0.05202 0.00000 -0.00673 0.00000 -0.01459 34 1PX 0.07108 0.00000 -0.07842 -0.00001 -0.14702 35 1PY 0.00000 0.02781 0.00000 0.02992 0.00000 36 1PZ -0.12554 0.00000 -0.15067 -0.00002 -0.15868 37 16 H 1S 0.00507 -0.00001 0.12189 0.00002 0.20125 38 17 H 1S -0.06752 0.00001 -0.17655 -0.00003 -0.24078 39 18 O 1S -0.05295 0.00371 -0.00883 -0.01775 -0.01075 40 1PX 0.06636 -0.00976 0.10647 0.24202 0.24394 41 1PY -0.11026 0.13620 0.02746 0.11383 0.04957 42 1PZ 0.02220 0.17196 0.27356 0.41352 0.42974 43 19 O 1S -0.05295 -0.00370 -0.00884 0.01775 -0.01076 44 1PX 0.06637 0.00974 0.10651 -0.24195 0.24390 45 1PY 0.11026 0.13620 -0.02751 0.11384 -0.04959 46 1PZ 0.02220 -0.17202 0.27367 -0.41345 0.42973 47 20 C 1S -0.02578 0.04922 0.05998 -0.02058 -0.01680 48 1PX 0.05102 0.05528 0.04706 -0.13608 -0.10712 49 1PY 0.33978 0.04791 0.03882 0.01095 -0.05130 50 1PZ -0.00641 -0.03951 0.00646 -0.21611 -0.10993 51 21 H 1S 0.11311 0.08320 0.04806 0.19151 0.08580 52 22 C 1S -0.02579 -0.04922 0.05997 0.02060 -0.01682 53 1PX 0.05098 -0.05527 0.04700 0.13608 -0.10712 54 1PY -0.33978 0.04792 -0.03883 0.01090 0.05128 55 1PZ -0.00640 0.03952 0.00640 0.21612 -0.10993 56 23 H 1S 0.11313 -0.08322 0.04812 -0.19146 0.08578 31 32 33 34 35 V V V V V Eigenvalues -- 0.02852 0.05997 0.08032 0.11104 0.12194 1 1 C 1S -0.00283 -0.04001 -0.06410 -0.04732 0.00578 2 1PX 0.28698 0.13200 0.10016 0.08248 -0.01297 3 1PY -0.00973 0.04032 0.04487 0.03768 0.00855 4 1PZ 0.59412 0.12745 -0.02552 -0.06700 -0.00263 5 2 C 1S 0.00282 0.04001 -0.06410 -0.04731 -0.00576 6 1PX -0.28698 -0.13201 0.10015 0.08247 0.01293 7 1PY -0.00985 0.04030 -0.04488 -0.03770 0.00856 8 1PZ -0.59412 -0.12745 -0.02552 -0.06699 0.00264 9 3 C 1S 0.00801 -0.03431 0.02135 -0.07685 -0.02714 10 1PX -0.03961 0.01219 0.06241 0.29840 0.04397 11 1PY -0.00378 0.02333 -0.01392 0.05308 0.06676 12 1PZ -0.03404 0.03617 -0.06637 0.09580 -0.04121 13 4 C 1S -0.00801 0.03429 0.02136 -0.07684 0.02714 14 1PX 0.03961 -0.01217 0.06240 0.29839 -0.04401 15 1PY -0.00378 0.02332 0.01390 -0.05307 0.06678 16 1PZ 0.03403 -0.03615 -0.06638 0.09580 0.04126 17 5 H 1S -0.00170 0.02463 -0.01300 -0.04876 0.01394 18 6 H 1S 0.00170 -0.02462 -0.01300 -0.04876 -0.01392 19 7 H 1S 0.00461 -0.02565 0.00939 -0.00042 -0.11355 20 8 H 1S -0.00461 0.02565 0.00940 -0.00041 0.11355 21 9 C 1S -0.04842 0.00463 0.02702 0.00724 -0.01363 22 1PX -0.01341 -0.00778 0.00275 0.01557 -0.00908 23 1PY 0.05095 0.00507 -0.01920 0.00099 0.09724 24 1PZ 0.10234 0.00493 -0.05003 -0.00647 0.07464 25 10 H 1S 0.02889 0.00562 0.01781 0.03027 0.00354 26 11 H 1S -0.00217 -0.00184 -0.00676 -0.04707 0.02179 27 12 C 1S 0.04842 -0.00464 0.02703 0.00724 0.01361 28 1PX 0.01342 0.00778 0.00275 0.01556 0.00908 29 1PY 0.05093 0.00507 0.01919 -0.00098 0.09721 30 1PZ -0.10236 -0.00492 -0.05004 -0.00647 -0.07461 31 13 H 1S 0.00217 0.00184 -0.00677 -0.04707 -0.02180 32 14 H 1S -0.02889 -0.00563 0.01780 0.03027 -0.00356 33 15 C 1S 0.00000 0.00000 -0.22539 0.28928 0.00000 34 1PX -0.00001 0.00003 -0.22606 0.34822 0.00001 35 1PY -0.13171 0.59249 0.00002 -0.00003 -0.04671 36 1PZ 0.00000 -0.00001 0.20893 -0.30277 0.00000 37 16 H 1S 0.00000 0.00000 0.12644 0.04768 0.00001 38 17 H 1S 0.00000 0.00000 0.06941 0.01855 0.00000 39 18 O 1S 0.04730 -0.19529 0.15991 -0.02962 0.02819 40 1PX 0.05092 -0.07187 0.25240 0.18604 0.06835 41 1PY -0.06199 0.25955 -0.31810 0.22521 -0.13453 42 1PZ 0.02516 -0.07150 -0.07625 -0.16568 -0.03347 43 19 O 1S -0.04730 0.19529 0.15992 -0.02962 -0.02818 44 1PX -0.05094 0.07188 0.25244 0.18603 -0.06833 45 1PY -0.06199 0.25953 0.31809 -0.22523 -0.13453 46 1PZ -0.02516 0.07152 -0.07623 -0.16567 0.03347 47 20 C 1S -0.08348 0.05348 -0.15087 0.06789 -0.31780 48 1PX -0.00596 -0.29086 0.34610 0.31526 0.16239 49 1PY -0.09147 0.22035 -0.07963 0.02512 0.55504 50 1PZ -0.10579 0.16546 -0.20218 0.04059 -0.02807 51 21 H 1S 0.02750 -0.06175 -0.02780 -0.05215 0.00588 52 22 C 1S 0.08348 -0.05346 -0.15088 0.06789 0.31778 53 1PX 0.00594 0.29087 0.34613 0.31524 -0.16236 54 1PY -0.09146 0.22031 0.07959 -0.02512 0.55506 55 1PZ 0.10581 -0.16545 -0.20217 0.04061 0.02796 56 23 H 1S -0.02750 0.06176 -0.02780 -0.05217 -0.00588 36 37 38 39 40 V V V V V Eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 1 1 C 1S 0.03626 -0.08841 0.07725 -0.01407 0.12990 2 1PX -0.08299 0.20885 -0.08387 -0.02044 -0.23031 3 1PY -0.02630 0.07498 -0.08383 0.06421 -0.24448 4 1PZ -0.01701 -0.11201 0.13830 -0.11636 0.05144 5 2 C 1S 0.03626 -0.08838 -0.07729 0.01408 -0.12988 6 1PX -0.08298 0.20883 0.08397 0.02042 0.23026 7 1PY 0.02630 -0.07499 -0.08390 0.06424 -0.24449 8 1PZ -0.01700 -0.11191 -0.13834 0.11636 -0.05136 9 3 C 1S -0.02732 -0.04029 -0.11324 -0.05351 0.11037 10 1PX 0.13723 0.35777 0.41165 -0.12681 0.13601 11 1PY 0.02614 0.03898 0.09726 0.09650 -0.14633 12 1PZ 0.42455 -0.23568 0.08289 -0.28351 -0.30716 13 4 C 1S -0.02734 -0.04036 0.11323 0.05352 -0.11040 14 1PX 0.13727 0.35798 -0.41145 0.12676 -0.13607 15 1PY -0.02608 -0.03911 0.09726 0.09656 -0.14627 16 1PZ 0.42457 -0.23557 -0.08299 0.28351 0.30720 17 5 H 1S 0.01562 -0.12114 -0.00274 0.03314 -0.09974 18 6 H 1S 0.01563 -0.12114 0.00267 -0.03313 0.09975 19 7 H 1S -0.00675 -0.03279 -0.02857 -0.09274 0.08654 20 8 H 1S -0.00676 -0.03279 0.02855 0.09275 -0.08654 21 9 C 1S -0.09278 0.07554 0.04933 0.07554 -0.14167 22 1PX -0.01105 0.03571 -0.02851 -0.01036 -0.02268 23 1PY 0.07318 -0.05317 0.20089 0.51539 -0.15485 24 1PZ 0.27394 -0.20870 0.03228 0.21910 0.16859 25 10 H 1S -0.04924 0.09158 -0.02759 0.04547 -0.06077 26 11 H 1S -0.08785 0.00080 0.08329 0.01612 -0.02341 27 12 C 1S -0.09278 0.07556 -0.04930 -0.07554 0.14167 28 1PX -0.01105 0.03570 0.02854 0.01041 0.02266 29 1PY -0.07314 0.05309 0.20089 0.51534 -0.15488 30 1PZ 0.27397 -0.20873 -0.03240 -0.21919 -0.16857 31 13 H 1S -0.08784 0.00084 -0.08330 -0.01612 0.02342 32 14 H 1S -0.04924 0.09157 0.02762 -0.04548 0.06076 33 15 C 1S -0.15239 -0.12473 -0.00003 0.00000 0.00001 34 1PX -0.19258 -0.17926 -0.00005 0.00001 0.00003 35 1PY 0.00000 0.00001 0.07932 0.05124 0.29330 36 1PZ 0.13617 0.10425 0.00003 -0.00001 -0.00002 37 16 H 1S -0.04236 -0.08161 -0.00003 0.00001 0.00001 38 17 H 1S 0.03112 0.00725 0.00000 0.00001 0.00000 39 18 O 1S 0.03191 -0.01169 0.00992 -0.01063 -0.02099 40 1PX -0.10499 -0.17935 0.01666 0.01894 0.16828 41 1PY -0.14781 -0.08022 0.02565 0.03518 0.06925 42 1PZ 0.02400 0.08022 -0.06312 0.00517 -0.08725 43 19 O 1S 0.03190 -0.01169 -0.00992 0.01063 0.02100 44 1PX -0.10499 -0.17939 -0.01677 -0.01892 -0.16825 45 1PY 0.14782 0.08021 0.02571 0.03517 0.06925 46 1PZ 0.02398 0.08020 0.06316 -0.00518 0.08722 47 20 C 1S 0.11951 0.14942 0.27380 0.00139 -0.11268 48 1PX 0.14554 -0.06297 0.30817 -0.10480 0.00157 49 1PY 0.10201 0.11126 -0.01390 -0.12937 -0.05925 50 1PZ 0.22572 0.21634 0.14772 -0.09187 -0.15458 51 21 H 1S 0.13646 0.05325 -0.09503 -0.04910 -0.04792 52 22 C 1S 0.11953 0.14963 -0.27371 -0.00141 0.11266 53 1PX 0.14555 -0.06287 -0.30819 0.10478 -0.00156 54 1PY -0.10203 -0.11116 -0.01398 -0.12934 -0.05922 55 1PZ 0.22578 0.21647 -0.14761 0.09188 0.15457 56 23 H 1S 0.13645 0.05322 0.09507 0.04909 0.04792 41 42 43 44 45 V V V V V Eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 1 1 C 1S -0.16720 -0.06168 -0.03094 -0.00771 0.00939 2 1PX 0.24407 0.10204 0.06789 -0.01340 0.00539 3 1PY 0.11408 0.10925 0.25257 0.00301 -0.01135 4 1PZ -0.13612 -0.05268 -0.06513 0.00481 0.00852 5 2 C 1S -0.16722 0.06166 0.03094 -0.00772 0.00940 6 1PX 0.24409 -0.10201 -0.06787 -0.01339 0.00538 7 1PY -0.11415 0.10925 0.25259 -0.00300 0.01137 8 1PZ -0.13610 0.05265 0.06507 0.00481 0.00852 9 3 C 1S 0.35974 -0.00416 -0.25051 -0.00815 -0.06478 10 1PX 0.11389 -0.15638 -0.04118 -0.02973 0.00161 11 1PY -0.32640 0.01393 0.22902 -0.02460 -0.01860 12 1PZ 0.01672 0.18605 -0.10299 -0.00886 -0.05555 13 4 C 1S 0.35973 0.00422 0.25051 -0.00813 -0.06478 14 1PX 0.11389 0.15637 0.04121 -0.02975 0.00163 15 1PY 0.32638 0.01391 0.22903 0.02461 0.01859 16 1PZ 0.01670 -0.18604 0.10294 -0.00886 -0.05557 17 5 H 1S -0.02751 0.02943 0.12800 0.02032 -0.01857 18 6 H 1S -0.02750 -0.02943 -0.12800 0.02032 -0.01857 19 7 H 1S 0.06396 -0.00376 -0.02959 0.03043 0.06543 20 8 H 1S 0.06395 0.00376 0.02958 0.03043 0.06543 21 9 C 1S -0.11203 0.08243 -0.27047 -0.06090 -0.00282 22 1PX -0.00886 0.02058 -0.00910 0.11111 -0.19072 23 1PY 0.05445 0.03101 -0.27679 0.03005 -0.00834 24 1PZ 0.25323 -0.14059 0.29882 -0.02540 -0.06512 25 10 H 1S -0.00507 0.03930 -0.02105 0.12890 -0.14875 26 11 H 1S -0.03352 0.00287 -0.04283 -0.02724 0.20064 27 12 C 1S -0.11200 -0.08245 0.27047 -0.06085 -0.00283 28 1PX -0.00885 -0.02056 0.00905 0.11106 -0.19069 29 1PY -0.05442 0.03103 -0.27685 -0.03008 0.00834 30 1PZ 0.25321 0.14062 -0.29876 -0.02540 -0.06511 31 13 H 1S -0.03352 -0.00288 0.04284 -0.02724 0.20063 32 14 H 1S -0.00506 -0.03930 0.02104 0.12885 -0.14873 33 15 C 1S 0.04703 -0.00001 0.00001 -0.45637 0.00229 34 1PX 0.04365 0.00002 -0.00001 0.17144 0.24404 35 1PY -0.00002 0.42563 0.00842 -0.00003 0.00000 36 1PZ -0.00648 -0.00003 0.00001 -0.36822 0.20526 37 16 H 1S 0.00378 0.00001 -0.00001 0.36591 0.26834 38 17 H 1S -0.04127 0.00002 -0.00001 0.60178 -0.21064 39 18 O 1S -0.01676 0.01287 0.01095 -0.02860 -0.00191 40 1PX 0.01597 0.30435 0.00929 -0.02661 0.00306 41 1PY 0.04679 0.06563 0.00091 0.01177 0.02262 42 1PZ 0.01590 -0.18590 -0.01540 0.04212 -0.07113 43 19 O 1S -0.01675 -0.01287 -0.01095 -0.02860 -0.00191 44 1PX 0.01599 -0.30433 -0.00930 -0.02659 0.00306 45 1PY -0.04679 0.06565 0.00091 -0.01177 -0.02262 46 1PZ 0.01589 0.18588 0.01540 0.04211 -0.07112 47 20 C 1S -0.10066 -0.10728 0.11797 -0.05786 -0.20640 48 1PX -0.14449 0.29378 0.10698 -0.03792 0.03779 49 1PY -0.05557 -0.13337 -0.01818 -0.03126 -0.13735 50 1PZ -0.06068 -0.20423 -0.02373 0.07026 0.23666 51 21 H 1S 0.04825 -0.04341 -0.11612 0.11416 0.38838 52 22 C 1S -0.10066 0.10726 -0.11795 -0.05788 -0.20640 53 1PX -0.14444 -0.29382 -0.10699 -0.03792 0.03775 54 1PY 0.05558 -0.13332 -0.01818 0.03128 0.13738 55 1PZ -0.06071 0.20418 0.02373 0.07024 0.23665 56 23 H 1S 0.04824 0.04340 0.11611 0.11417 0.38838 46 47 48 49 50 V V V V V Eigenvalues -- 0.19605 0.20205 0.20289 0.20508 0.20909 1 1 C 1S 0.01784 -0.04899 0.20252 0.37693 -0.13168 2 1PX 0.01807 -0.06883 -0.05219 -0.02000 -0.09922 3 1PY -0.00750 0.03354 0.21041 0.27552 0.08754 4 1PZ -0.01688 0.03731 0.02304 0.03262 0.04120 5 2 C 1S 0.01785 -0.04894 -0.20255 -0.37692 -0.13170 6 1PX 0.01807 -0.06885 0.05217 0.02003 -0.09923 7 1PY 0.00748 -0.03358 0.21038 0.27552 -0.08752 8 1PZ -0.01688 0.03732 -0.02308 -0.03268 0.04122 9 3 C 1S 0.05742 -0.07875 0.07202 0.25207 -0.24503 10 1PX 0.02762 -0.06038 0.05640 0.04969 0.07024 11 1PY 0.05809 -0.05174 0.08448 0.07050 -0.28627 12 1PZ 0.03446 -0.04163 -0.06139 0.01625 0.01224 13 4 C 1S 0.05741 -0.07873 -0.07207 -0.25205 -0.24504 14 1PX 0.02761 -0.06036 -0.05641 -0.04968 0.07026 15 1PY -0.05809 0.05171 0.08453 0.07048 0.28627 16 1PZ 0.03446 -0.04166 0.06136 -0.01626 0.01217 17 5 H 1S -0.03584 0.11775 0.00145 -0.12622 0.22203 18 6 H 1S -0.03583 0.11775 -0.00139 0.12620 0.22204 19 7 H 1S -0.09893 0.10669 -0.14568 -0.25846 0.43301 20 8 H 1S -0.09893 0.10665 0.14575 0.25842 0.43302 21 9 C 1S 0.02447 0.02108 -0.01032 0.03272 -0.04871 22 1PX 0.02439 0.36723 0.00422 -0.01352 -0.08489 23 1PY -0.00540 -0.01995 -0.02316 -0.04492 0.00155 24 1PZ 0.04287 0.00099 0.03169 -0.10206 -0.06202 25 10 H 1S -0.00479 0.32052 -0.01085 -0.01988 -0.01491 26 11 H 1S -0.06385 -0.32399 -0.02056 0.02074 0.12424 27 12 C 1S 0.02446 0.02108 0.01033 -0.03272 -0.04871 28 1PX 0.02440 0.36722 -0.00410 0.01351 -0.08486 29 1PY 0.00540 0.01992 -0.02316 -0.04491 -0.00155 30 1PZ 0.04288 0.00098 -0.03168 0.10207 -0.06200 31 13 H 1S -0.06385 -0.32399 0.02045 -0.02073 0.12421 32 14 H 1S -0.00478 0.32050 0.01095 0.01987 -0.01489 33 15 C 1S -0.19476 0.11852 0.00000 0.00001 -0.04464 34 1PX 0.41902 0.05401 0.00004 -0.00002 0.01795 35 1PY -0.00002 -0.00001 0.09487 -0.03861 -0.00001 36 1PZ 0.35489 0.17669 0.00005 -0.00002 0.03967 37 16 H 1S 0.57479 0.01565 0.00004 -0.00002 0.04855 38 17 H 1S -0.24591 -0.25937 -0.00006 0.00001 -0.01013 39 18 O 1S -0.00765 0.00405 -0.01116 0.00261 -0.00257 40 1PX -0.10401 0.00794 0.04232 -0.01559 -0.04089 41 1PY -0.02797 0.00648 0.02772 -0.00154 -0.02167 42 1PZ 0.00288 -0.04264 -0.06205 0.04032 0.01610 43 19 O 1S -0.00765 0.00404 0.01116 -0.00260 -0.00257 44 1PX -0.10400 0.00795 -0.04234 0.01560 -0.04089 45 1PY 0.02797 -0.00649 0.02774 -0.00155 0.02167 46 1PZ 0.00286 -0.04266 0.06204 -0.04032 0.01609 47 20 C 1S 0.15210 -0.09856 -0.19424 0.09496 0.10900 48 1PX -0.04334 0.01117 0.05054 -0.08397 0.00598 49 1PY 0.10559 -0.06598 -0.16410 0.03804 0.10511 50 1PZ -0.10065 0.09163 0.31097 -0.19723 -0.04306 51 21 H 1S -0.22153 0.15820 0.44024 -0.23029 -0.14181 52 22 C 1S 0.15207 -0.09864 0.19424 -0.09497 0.10898 53 1PX -0.04333 0.01117 -0.05052 0.08396 0.00599 54 1PY -0.10558 0.06604 -0.16414 0.03808 -0.10510 55 1PZ -0.10058 0.09174 -0.31093 0.19723 -0.04299 56 23 H 1S -0.22146 0.15837 -0.44022 0.23030 -0.14175 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 -0.27529 -0.02755 -0.29294 0.02312 -0.02366 2 1PX -0.16234 0.00328 -0.22801 -0.29300 -0.00423 3 1PY 0.24866 0.03521 -0.14223 0.32931 0.02196 4 1PZ 0.07750 -0.00136 0.11280 0.15002 0.01974 5 2 C 1S -0.27529 0.02759 0.29294 -0.02313 -0.02370 6 1PX -0.16236 -0.00325 0.22799 0.29301 -0.00428 7 1PY -0.24863 0.03525 -0.14227 0.32925 -0.02188 8 1PZ 0.07756 0.00134 -0.11277 -0.15009 0.01973 9 3 C 1S 0.13909 -0.01245 0.23106 -0.02369 -0.05497 10 1PX 0.09394 -0.07698 -0.00163 0.03721 0.01324 11 1PY 0.17037 -0.01365 0.22679 -0.26037 -0.04019 12 1PZ -0.04406 -0.00639 0.01497 -0.00809 -0.10462 13 4 C 1S 0.13909 0.01244 -0.23106 0.02369 -0.05493 14 1PX 0.09393 0.07696 0.00165 -0.03723 0.01326 15 1PY -0.17039 -0.01364 0.22679 -0.26037 0.04009 16 1PZ -0.04402 0.00640 -0.01502 0.00815 -0.10476 17 5 H 1S 0.45137 0.03527 0.30839 0.37883 0.03458 18 6 H 1S 0.45137 -0.03533 -0.30838 -0.37882 0.03459 19 7 H 1S -0.24420 0.02212 -0.33408 0.23184 0.06955 20 8 H 1S -0.24421 -0.02210 0.33409 -0.23184 0.06948 21 9 C 1S -0.00156 -0.01832 0.03258 0.02491 0.37610 22 1PX -0.05277 -0.47330 0.00108 0.03250 -0.02736 23 1PY 0.00940 -0.00110 -0.08135 0.06261 -0.22361 24 1PZ -0.00927 -0.04042 -0.03056 -0.04871 0.16075 25 10 H 1S -0.03045 -0.34817 -0.03824 0.04435 -0.36952 26 11 H 1S 0.04572 0.37572 -0.03803 0.00205 -0.33297 27 12 C 1S -0.00156 0.01833 -0.03259 -0.02491 0.37521 28 1PX -0.05270 0.47335 -0.00108 -0.03250 -0.02728 29 1PY -0.00940 -0.00113 -0.08134 0.06263 0.22351 30 1PZ -0.00926 0.04042 0.03057 0.04870 0.16021 31 13 H 1S 0.04567 -0.37577 0.03804 -0.00204 -0.33218 32 14 H 1S -0.03040 0.34819 0.03825 -0.04436 -0.36870 33 15 C 1S -0.00139 -0.00001 0.00000 0.00000 -0.04974 34 1PX 0.00284 0.00000 0.00000 0.00000 0.01221 35 1PY 0.00000 -0.00201 0.00696 -0.01032 -0.00001 36 1PZ -0.00986 -0.00002 0.00000 0.00000 -0.06535 37 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.02189 38 17 H 1S 0.01013 0.00003 0.00000 0.00000 0.11560 39 18 O 1S -0.00250 -0.00061 0.00008 -0.00118 -0.00568 40 1PX -0.00142 0.00257 0.00689 -0.00432 -0.00037 41 1PY 0.00718 -0.00157 0.00928 -0.00590 0.00811 42 1PZ 0.00175 -0.00251 0.00394 0.00952 0.01421 43 19 O 1S -0.00250 0.00061 -0.00008 0.00118 -0.00568 44 1PX -0.00142 -0.00256 -0.00689 0.00432 -0.00036 45 1PY -0.00718 -0.00157 0.00928 -0.00590 -0.00812 46 1PZ 0.00175 0.00251 -0.00395 -0.00952 0.01422 47 20 C 1S -0.00347 -0.02506 0.00927 -0.01055 -0.01078 48 1PX -0.00797 -0.01569 -0.03356 -0.02416 -0.01581 49 1PY -0.01124 -0.01597 -0.05425 0.04838 -0.00814 50 1PZ 0.02481 -0.00245 -0.03879 -0.03506 0.02588 51 21 H 1S 0.02357 0.01913 -0.01116 -0.03473 0.02313 52 22 C 1S -0.00347 0.02505 -0.00927 0.01055 -0.01080 53 1PX -0.00797 0.01569 0.03355 0.02416 -0.01584 54 1PY 0.01124 -0.01596 -0.05424 0.04838 0.00818 55 1PZ 0.02480 0.00245 0.03880 0.03505 0.02590 56 23 H 1S 0.02357 -0.01913 0.01116 0.03473 0.02316 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01916 2 1PX -0.02026 3 1PY -0.03266 4 1PZ -0.00952 5 2 C 1S 0.01911 6 1PX 0.02025 7 1PY -0.03271 8 1PZ 0.00958 9 3 C 1S 0.01807 10 1PX 0.00557 11 1PY 0.03951 12 1PZ -0.06055 13 4 C 1S -0.01819 14 1PX -0.00553 15 1PY 0.03961 16 1PZ 0.06031 17 5 H 1S 0.00481 18 6 H 1S -0.00473 19 7 H 1S -0.03244 20 8 H 1S 0.03258 21 9 C 1S -0.40444 22 1PX 0.03203 23 1PY 0.06394 24 1PZ -0.22855 25 10 H 1S 0.38029 26 11 H 1S 0.35192 27 12 C 1S 0.40527 28 1PX -0.03209 29 1PY 0.06448 30 1PZ 0.22889 31 13 H 1S -0.35264 32 14 H 1S -0.38111 33 15 C 1S -0.00004 34 1PX 0.00001 35 1PY 0.01165 36 1PZ -0.00006 37 16 H 1S 0.00002 38 17 H 1S 0.00010 39 18 O 1S -0.00202 40 1PX 0.00362 41 1PY 0.00710 42 1PZ 0.00664 43 19 O 1S 0.00201 44 1PX -0.00362 45 1PY 0.00708 46 1PZ -0.00661 47 20 C 1S -0.00371 48 1PX -0.01592 49 1PY -0.01637 50 1PZ 0.01083 51 21 H 1S 0.01325 52 22 C 1S 0.00369 53 1PX 0.01588 54 1PY -0.01635 55 1PZ -0.01077 56 23 H 1S -0.01320 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12000 2 1PX 0.03872 1.02951 3 1PY -0.05291 -0.02912 1.01269 4 1PZ -0.02524 -0.00443 0.01919 1.01031 5 2 C 1S 0.32005 0.00488 0.50780 -0.00490 1.12000 6 1PX 0.00484 0.29686 0.02270 0.33615 0.03873 7 1PY -0.50780 -0.02268 -0.61109 0.00918 0.05290 8 1PZ -0.00479 0.33615 -0.00889 0.80423 -0.02525 9 3 C 1S -0.00242 0.00689 -0.00586 -0.00237 0.22520 10 1PX -0.00001 0.00479 -0.02146 -0.00794 0.38221 11 1PY 0.00940 0.01075 0.01416 -0.00771 -0.19255 12 1PZ 0.00116 -0.02146 0.01064 -0.02956 -0.19452 13 4 C 1S 0.22520 -0.34945 -0.17962 0.17951 -0.00242 14 1PX 0.38222 -0.42399 -0.28940 0.29556 -0.00002 15 1PY 0.19248 -0.24897 -0.06274 0.12767 -0.00940 16 1PZ -0.19456 0.29914 0.14744 0.01140 0.00116 17 5 H 1S 0.58455 0.57051 -0.46556 -0.28135 -0.01639 18 6 H 1S -0.01639 0.00234 -0.02193 -0.00021 0.58455 19 7 H 1S 0.03703 -0.00111 0.04602 -0.00056 -0.01034 20 8 H 1S -0.01034 0.01140 0.00278 -0.00547 0.03703 21 9 C 1S -0.00287 0.00020 -0.00070 -0.00109 -0.01476 22 1PX -0.01217 0.01969 0.01379 0.01598 -0.00046 23 1PY 0.00004 -0.00412 0.00493 0.00394 -0.01005 24 1PZ 0.00256 -0.02544 -0.00542 -0.02039 0.01035 25 10 H 1S 0.03715 -0.04872 -0.02408 0.01372 0.00564 26 11 H 1S -0.00608 0.00777 0.00546 -0.00761 0.00302 27 12 C 1S -0.01476 -0.01107 -0.00237 -0.04905 -0.00287 28 1PX -0.00046 -0.00975 0.00154 -0.01742 -0.01217 29 1PY 0.01005 -0.02661 -0.00863 -0.02197 -0.00004 30 1PZ 0.01034 0.03500 0.00657 0.08247 0.00256 31 13 H 1S 0.00302 -0.00371 -0.00010 -0.00021 -0.00608 32 14 H 1S 0.00564 0.01045 0.00236 0.02657 0.03715 33 15 C 1S -0.00020 0.00265 0.00099 0.00174 -0.00020 34 1PX -0.00389 0.00829 0.00290 0.00222 -0.00389 35 1PY 0.00878 -0.01358 -0.00563 0.01088 -0.00878 36 1PZ 0.00154 -0.00615 -0.00176 -0.00401 0.00155 37 16 H 1S 0.00607 -0.00987 -0.00380 -0.00056 0.00607 38 17 H 1S 0.00088 -0.00085 -0.00067 0.00103 0.00088 39 18 O 1S -0.00160 0.00072 0.00140 -0.00725 0.01290 40 1PX 0.00889 -0.02227 -0.00021 -0.02907 0.03844 41 1PY -0.00227 0.00438 -0.00010 0.00854 -0.01224 42 1PZ -0.00390 0.00095 0.00233 -0.01024 -0.00433 43 19 O 1S 0.01290 -0.02086 -0.00776 0.00459 -0.00160 44 1PX 0.03844 -0.04979 -0.02564 0.02533 0.00889 45 1PY 0.01224 -0.02118 -0.00930 0.00431 0.00227 46 1PZ -0.00432 0.00929 0.00099 0.00813 -0.00390 47 20 C 1S -0.01459 0.03469 -0.00256 0.04791 -0.01466 48 1PX -0.00849 0.02979 -0.00179 0.04500 0.01248 49 1PY 0.00812 0.00522 -0.00731 0.03840 -0.01048 50 1PZ -0.00477 0.02366 -0.00686 0.04893 -0.01068 51 21 H 1S 0.00203 -0.00362 0.00225 -0.00742 0.00148 52 22 C 1S -0.01466 0.02041 0.00843 -0.00773 -0.01459 53 1PX 0.01248 -0.03025 -0.00113 -0.02454 -0.00849 54 1PY 0.01048 -0.02337 -0.00182 0.00424 -0.00812 55 1PZ -0.01068 0.02802 0.00628 -0.01200 -0.00477 56 23 H 1S 0.00147 0.00247 -0.00047 0.01021 0.00203 6 7 8 9 10 6 1PX 1.02951 7 1PY 0.02912 1.01268 8 1PZ -0.00444 -0.01919 1.01032 9 3 C 1S -0.34944 0.17968 0.17947 1.09983 10 1PX -0.42394 0.28948 0.29549 -0.00684 0.96240 11 1PY 0.24907 -0.06284 -0.12768 0.05661 0.00948 12 1PZ 0.29909 -0.14745 0.01146 0.00098 0.00029 13 4 C 1S 0.00689 0.00586 -0.00237 -0.03707 -0.00431 14 1PX 0.00479 0.02145 -0.00794 -0.00432 -0.05058 15 1PY -0.01075 0.01415 0.00770 -0.02025 -0.00595 16 1PZ -0.02145 -0.01065 -0.02956 -0.00377 0.00265 17 5 H 1S 0.00235 0.02193 -0.00021 0.04294 0.06609 18 6 H 1S 0.57054 0.46546 -0.28146 -0.01980 -0.02617 19 7 H 1S 0.01140 -0.00278 -0.00547 0.53546 0.02434 20 8 H 1S -0.00111 -0.04602 -0.00055 0.01539 0.00163 21 9 C 1S -0.01107 0.00236 -0.04905 -0.00003 -0.00033 22 1PX -0.00975 -0.00154 -0.01742 -0.00031 0.00050 23 1PY 0.02661 -0.00863 0.02199 -0.00261 0.00198 24 1PZ 0.03500 -0.00655 0.08246 0.00413 0.00082 25 10 H 1S 0.01045 -0.00235 0.02657 0.01750 -0.00133 26 11 H 1S -0.00371 0.00010 -0.00021 0.01809 -0.00386 27 12 C 1S 0.00020 0.00070 -0.00109 0.19718 -0.03172 28 1PX 0.01968 -0.01379 0.01598 0.02657 0.08477 29 1PY 0.00412 0.00493 -0.00394 0.13337 -0.02002 30 1PZ -0.02544 0.00541 -0.02039 -0.41753 0.05771 31 13 H 1S 0.00777 -0.00547 -0.00761 -0.00626 0.01387 32 14 H 1S -0.04872 0.02409 0.01372 -0.00415 -0.01159 33 15 C 1S 0.00265 -0.00099 0.00174 0.00879 -0.01835 34 1PX 0.00829 -0.00290 0.00222 0.01093 -0.01897 35 1PY 0.01358 -0.00564 -0.01088 0.00832 -0.02556 36 1PZ -0.00616 0.00176 -0.00401 -0.01226 0.02127 37 16 H 1S -0.00987 0.00380 -0.00056 -0.00630 0.00859 38 17 H 1S -0.00085 0.00067 0.00103 0.00668 -0.00887 39 18 O 1S -0.02086 0.00776 0.00459 0.00006 0.00817 40 1PX -0.04979 0.02565 0.02533 -0.04828 0.06062 41 1PY 0.02118 -0.00931 -0.00431 -0.00567 -0.01562 42 1PZ 0.00930 -0.00100 0.00812 -0.05642 0.06136 43 19 O 1S 0.00072 -0.00141 -0.00725 0.00211 -0.00548 44 1PX -0.02227 0.00021 -0.02908 0.00744 -0.01629 45 1PY -0.00438 -0.00011 -0.00854 0.00310 -0.00974 46 1PZ 0.00095 -0.00233 -0.01024 -0.00853 0.00910 47 20 C 1S 0.02041 -0.00844 -0.00773 0.20823 -0.36468 48 1PX -0.03024 0.00113 -0.02454 0.30777 -0.37647 49 1PY 0.02337 -0.00182 -0.00423 0.13929 -0.22886 50 1PZ 0.02802 -0.00629 -0.01200 0.24706 -0.37331 51 21 H 1S 0.00247 0.00048 0.01021 -0.02366 0.03723 52 22 C 1S 0.03470 0.00257 0.04791 -0.00741 0.01258 53 1PX 0.02979 0.00180 0.04499 0.00207 -0.00537 54 1PY -0.00521 -0.00732 -0.03840 -0.01013 0.02647 55 1PZ 0.02366 0.00687 0.04894 -0.00510 0.01075 56 23 H 1S -0.00362 -0.00225 -0.00741 0.02218 -0.03761 11 12 13 14 15 11 1PY 1.07546 12 1PZ -0.00619 0.98444 13 4 C 1S 0.02025 -0.00378 1.09983 14 1PX 0.00596 0.00265 -0.00684 0.96241 15 1PY 0.00082 -0.00197 -0.05661 -0.00947 1.07546 16 1PZ 0.00196 -0.05951 0.00099 0.00029 0.00617 17 5 H 1S -0.03376 -0.03483 -0.01980 -0.02617 -0.01024 18 6 H 1S 0.01024 0.01550 0.04294 0.06609 0.03375 19 7 H 1S 0.82347 -0.01055 0.01539 0.00163 0.00719 20 8 H 1S -0.00719 0.00139 0.53546 0.02428 -0.82347 21 9 C 1S 0.00890 0.00314 0.19718 -0.03171 0.15926 22 1PX -0.00070 -0.00116 0.02657 0.08478 0.01703 23 1PY 0.01855 -0.02326 -0.13346 0.02003 -0.01090 24 1PZ 0.01146 0.00715 -0.41750 0.05770 -0.26576 25 10 H 1S -0.01157 0.03355 -0.00415 -0.01159 -0.00382 26 11 H 1S -0.01190 0.03300 -0.00626 0.01387 -0.00456 27 12 C 1S -0.15917 0.39431 -0.00002 -0.00033 -0.00890 28 1PX -0.01702 0.05171 -0.00032 0.00050 0.00070 29 1PY -0.01078 0.25550 0.00261 -0.00198 0.01855 30 1PZ 0.26561 -0.64941 0.00413 0.00082 -0.01146 31 13 H 1S 0.00456 -0.00340 0.01808 -0.00386 0.01190 32 14 H 1S 0.00382 -0.00379 0.01750 -0.00133 0.01158 33 15 C 1S -0.00514 -0.01028 0.00879 -0.01834 0.00514 34 1PX -0.00600 -0.01100 0.01093 -0.01896 0.00599 35 1PY 0.00229 -0.00231 -0.00832 0.02556 0.00230 36 1PZ 0.00586 0.01049 -0.01226 0.02126 -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 -0.01003 -0.01150 0.00211 -0.00548 0.00066 40 1PX 0.01961 0.03065 0.00744 -0.01628 0.00771 41 1PY 0.00218 0.01264 -0.00310 0.00973 -0.00364 42 1PZ 0.03612 0.05215 -0.00853 0.00910 -0.00941 43 19 O 1S -0.00066 -0.00118 0.00006 0.00816 0.01003 44 1PX -0.00772 -0.00976 -0.04828 0.06062 -0.01961 45 1PY -0.00364 -0.00500 0.00567 0.01562 0.00218 46 1PZ 0.00941 0.00854 -0.05642 0.06137 -0.03612 47 20 C 1S -0.15959 -0.22209 -0.00741 0.01258 -0.01817 48 1PX -0.20808 -0.31498 0.00206 -0.00536 0.01238 49 1PY -0.00725 -0.14069 0.01013 -0.02647 0.02789 50 1PZ -0.14658 -0.14698 -0.00510 0.01075 0.00505 51 21 H 1S 0.01496 0.01860 0.02218 -0.03761 0.01537 52 22 C 1S 0.01817 0.00496 0.20822 -0.36466 0.15957 53 1PX -0.01239 -0.00417 0.30775 -0.37641 0.20803 54 1PY 0.02789 0.02251 -0.13926 0.22881 -0.00722 55 1PZ -0.00505 0.00396 0.24711 -0.37336 0.14659 56 23 H 1S -0.01537 -0.02276 -0.02366 0.03723 -0.01496 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.01550 0.85345 18 6 H 1S -0.03484 -0.00689 0.85345 19 7 H 1S 0.00139 -0.01185 -0.01149 0.86011 20 8 H 1S -0.01036 -0.01150 -0.01185 0.00532 0.86011 21 9 C 1S 0.39427 0.01851 0.00681 0.03331 -0.01104 22 1PX 0.05171 0.00307 -0.00116 0.00005 -0.00102 23 1PY -0.25564 -0.01029 0.00328 0.05815 -0.00279 24 1PZ -0.64929 -0.03684 -0.00490 -0.00449 0.01201 25 10 H 1S -0.00379 -0.00664 0.00644 -0.00483 -0.00049 26 11 H 1S -0.00340 0.00551 0.00091 -0.00506 -0.00273 27 12 C 1S 0.00314 0.00681 0.01851 -0.01104 0.03331 28 1PX -0.00116 -0.00116 0.00307 -0.00102 0.00005 29 1PY 0.02326 -0.00328 0.01028 0.00279 -0.05815 30 1PZ 0.00715 -0.00490 -0.03685 0.01201 -0.00448 31 13 H 1S 0.03300 0.00091 0.00551 -0.00273 -0.00506 32 14 H 1S 0.03355 0.00644 -0.00664 -0.00049 -0.00483 33 15 C 1S -0.01028 0.00076 0.00077 -0.00323 -0.00323 34 1PX -0.01100 0.00110 0.00110 -0.00224 -0.00224 35 1PY 0.00231 -0.00645 0.00645 0.00594 -0.00595 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 0.00016 0.00016 39 18 O 1S -0.00118 0.00350 -0.00370 -0.00230 0.00268 40 1PX -0.00976 0.00541 -0.01193 -0.00555 -0.00665 41 1PY 0.00500 -0.00254 0.00426 0.00011 0.00684 42 1PZ 0.00854 -0.00024 -0.00456 0.00637 0.00603 43 19 O 1S -0.01150 -0.00370 0.00350 0.00268 -0.00230 44 1PX 0.03066 -0.01193 0.00541 -0.00665 -0.00555 45 1PY -0.01264 -0.00426 0.00254 -0.00684 -0.00011 46 1PZ 0.05217 -0.00456 -0.00024 0.00603 0.00637 47 20 C 1S 0.00497 0.00351 0.02437 -0.00839 0.03692 48 1PX -0.00417 0.00779 0.02190 -0.02219 0.00140 49 1PY -0.02252 -0.00488 0.01368 0.01115 -0.05762 50 1PZ 0.00396 -0.00090 0.02649 -0.00197 0.00178 51 21 H 1S -0.02277 0.00296 0.00143 -0.00225 -0.00704 52 22 C 1S -0.22214 0.02437 0.00351 0.03692 -0.00839 53 1PX -0.31502 0.02190 0.00779 0.00140 -0.02219 54 1PY 0.14069 -0.01368 0.00488 0.05762 -0.01115 55 1PZ -0.14707 0.02649 -0.00090 0.00177 -0.00197 56 23 H 1S 0.01860 0.00143 0.00296 -0.00704 -0.00225 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX -0.00586 1.14960 23 1PY -0.02460 0.00249 1.00039 24 1PZ 0.04291 0.00721 -0.03346 1.01408 25 10 H 1S 0.51230 -0.71693 -0.27985 0.33706 0.85913 26 11 H 1S 0.51291 0.66750 -0.27730 0.43204 0.01767 27 12 C 1S 0.20383 0.00200 0.43997 -0.02363 -0.00864 28 1PX 0.00195 0.06395 -0.00148 -0.00486 0.00654 29 1PY -0.43997 0.00139 -0.74770 0.00397 0.00770 30 1PZ -0.02354 -0.00486 -0.00380 0.09918 0.00887 31 13 H 1S -0.00526 -0.00694 -0.00698 0.00403 0.03972 32 14 H 1S -0.00864 0.00654 -0.00770 0.00888 -0.02289 33 15 C 1S -0.00890 0.01288 0.00273 -0.00722 0.00116 34 1PX 0.00036 -0.00139 0.00081 -0.00673 0.00880 35 1PY -0.00370 0.00254 0.00276 0.00697 -0.00476 36 1PZ -0.01441 0.01886 0.00776 -0.00786 0.00358 37 16 H 1S 0.00336 -0.00627 0.00082 0.00371 0.00200 38 17 H 1S -0.00135 -0.00740 0.00217 0.00063 0.02953 39 18 O 1S 0.00008 0.00090 -0.00106 -0.00149 -0.00032 40 1PX 0.00285 0.00260 0.00089 -0.00481 -0.00373 41 1PY -0.00101 -0.00110 0.00217 0.00439 0.00177 42 1PZ 0.00554 -0.00390 0.00160 -0.00244 -0.00108 43 19 O 1S -0.00720 0.00571 0.00384 0.00579 0.00217 44 1PX -0.01748 0.00300 0.00855 0.01520 0.00878 45 1PY -0.00816 0.00257 0.00508 0.01307 -0.00494 46 1PZ -0.00616 0.00201 0.00154 -0.01217 0.01510 47 20 C 1S -0.01767 -0.00315 -0.00574 0.01846 0.00560 48 1PX -0.01109 -0.00181 -0.01161 0.00894 0.00355 49 1PY 0.00490 0.00243 -0.00489 -0.00649 0.00058 50 1PZ -0.01062 -0.00460 -0.00279 0.01011 0.00500 51 21 H 1S 0.00845 -0.00054 0.00297 -0.00622 0.00205 52 22 C 1S 0.00052 0.01429 -0.00209 -0.00258 -0.00985 53 1PX -0.00776 0.02078 0.00432 0.02751 -0.01470 54 1PY -0.00107 -0.01173 0.00678 -0.00263 0.00583 55 1PZ -0.00275 -0.00088 0.00732 0.00454 -0.00776 56 23 H 1S 0.03049 -0.00175 -0.01628 -0.05368 0.00824 26 27 28 29 30 26 11 H 1S 0.86613 27 12 C 1S -0.00526 1.09258 28 1PX -0.00694 -0.00586 1.14961 29 1PY 0.00699 0.02461 -0.00251 1.00040 30 1PZ 0.00403 0.04291 0.00721 0.03347 1.01406 31 13 H 1S -0.02323 0.51291 0.66755 0.27731 0.43196 32 14 H 1S 0.03972 0.51230 -0.71689 0.28000 0.33702 33 15 C 1S 0.00505 -0.00890 0.01288 -0.00273 -0.00722 34 1PX 0.00243 0.00036 -0.00139 -0.00081 -0.00673 35 1PY 0.00016 0.00370 -0.00254 0.00276 -0.00697 36 1PZ 0.00261 -0.01440 0.01885 -0.00776 -0.00786 37 16 H 1S -0.00256 0.00336 -0.00627 -0.00082 0.00371 38 17 H 1S 0.00170 -0.00135 -0.00740 -0.00217 0.00063 39 18 O 1S -0.00003 -0.00720 0.00571 -0.00384 0.00579 40 1PX 0.00203 -0.01749 0.00300 -0.00855 0.01520 41 1PY -0.00128 0.00817 -0.00257 0.00508 -0.01308 42 1PZ -0.00203 -0.00617 0.00201 -0.00154 -0.01217 43 19 O 1S 0.00366 0.00008 0.00090 0.00106 -0.00149 44 1PX 0.00413 0.00285 0.00260 -0.00089 -0.00481 45 1PY 0.00568 0.00101 0.00110 0.00217 -0.00439 46 1PZ -0.00320 0.00554 -0.00390 -0.00159 -0.00244 47 20 C 1S 0.00338 0.00052 0.01429 0.00209 -0.00258 48 1PX 0.00105 -0.00776 0.02078 -0.00432 0.02752 49 1PY -0.00104 0.00107 0.01173 0.00678 0.00263 50 1PZ 0.00139 -0.00275 -0.00088 -0.00732 0.00453 51 21 H 1S 0.00327 0.03048 -0.00175 0.01626 -0.05368 52 22 C 1S 0.03585 -0.01767 -0.00315 0.00574 0.01845 53 1PX 0.04603 -0.01109 -0.00180 0.01161 0.00894 54 1PY -0.01887 -0.00490 -0.00243 -0.00488 0.00649 55 1PZ 0.03340 -0.01062 -0.00460 0.00279 0.01011 56 23 H 1S -0.01336 0.00845 -0.00055 -0.00297 -0.00622 31 32 33 34 35 31 13 H 1S 0.86613 32 14 H 1S 0.01766 0.85913 33 15 C 1S 0.00505 0.00116 1.11959 34 1PX 0.00243 0.00879 -0.10229 0.97718 35 1PY -0.00015 0.00476 0.00000 -0.00001 0.68493 36 1PZ 0.00261 0.00358 0.09382 0.10552 0.00000 37 16 H 1S -0.00256 0.00200 0.55523 -0.76405 0.00003 38 17 H 1S 0.00170 0.02951 0.56228 0.16470 0.00001 39 18 O 1S 0.00366 0.00217 0.06678 0.11946 0.24954 40 1PX 0.00413 0.00879 -0.14249 -0.02619 -0.26706 41 1PY -0.00568 0.00494 -0.34605 -0.38226 -0.44642 42 1PZ -0.00320 0.01511 0.14016 0.13908 0.32225 43 19 O 1S -0.00003 -0.00032 0.06677 0.11944 -0.24955 44 1PX 0.00204 -0.00373 -0.14246 -0.02614 0.26703 45 1PY 0.00128 -0.00177 0.34607 0.38223 -0.44648 46 1PZ -0.00203 -0.00108 0.14015 0.13905 -0.32227 47 20 C 1S 0.03585 -0.00985 0.01530 -0.00691 0.04063 48 1PX 0.04603 -0.01470 -0.03949 0.01294 0.05151 49 1PY 0.01888 -0.00583 0.05105 0.02343 -0.03315 50 1PZ 0.03340 -0.00776 0.01479 -0.01426 -0.05033 51 21 H 1S -0.01335 0.00824 0.03631 0.03540 0.06598 52 22 C 1S 0.00338 0.00560 0.01530 -0.00691 -0.04064 53 1PX 0.00105 0.00355 -0.03949 0.01293 -0.05151 54 1PY 0.00104 -0.00058 -0.05105 -0.02344 -0.03314 55 1PZ 0.00139 0.00500 0.01479 -0.01425 0.05033 56 23 H 1S 0.00327 0.00205 0.03632 0.03540 -0.06600 36 37 38 39 40 36 1PZ 0.98879 37 16 H 1S -0.25054 0.86782 38 17 H 1S 0.78366 -0.05581 0.88860 39 18 O 1S -0.10810 -0.00557 0.00896 1.85785 40 1PX 0.12673 0.02126 -0.04593 -0.10665 1.41750 41 1PY 0.34676 0.04594 0.03254 0.24140 0.00223 42 1PZ -0.01766 0.05329 -0.08897 -0.00892 0.28167 43 19 O 1S -0.10809 -0.00557 0.00897 0.02684 -0.03345 44 1PX 0.12670 0.02125 -0.04593 -0.03345 -0.03768 45 1PY -0.34676 -0.04594 -0.03253 -0.00760 -0.01437 46 1PZ -0.01765 0.05329 -0.08897 0.04538 -0.00423 47 20 C 1S -0.00199 0.03824 0.01163 0.07606 0.34392 48 1PX -0.00145 -0.05737 -0.02984 -0.24953 -0.54789 49 1PY -0.03110 0.01240 -0.00073 0.07988 0.21309 50 1PZ 0.00257 0.03959 0.01022 0.13708 0.37179 51 21 H 1S -0.02695 0.00233 -0.00881 -0.01059 0.01572 52 22 C 1S -0.00199 0.03824 0.01163 0.01239 0.00237 53 1PX -0.00144 -0.05738 -0.02984 0.02836 -0.03289 54 1PY 0.03110 -0.01240 0.00074 0.03706 -0.03631 55 1PZ 0.00256 0.03958 0.01022 -0.02003 0.00904 56 23 H 1S -0.02696 0.00233 -0.00880 0.01649 0.03079 41 42 43 44 45 41 1PY 1.42861 42 1PZ 0.12209 1.78287 43 19 O 1S 0.00761 0.04538 1.85785 44 1PX 0.01439 -0.00422 -0.10668 1.41746 45 1PY 0.16639 0.02615 -0.24139 -0.00223 1.42861 46 1PZ -0.02616 0.01854 -0.00893 0.28164 -0.12213 47 20 C 1S -0.12995 -0.12649 0.01238 0.00237 -0.06516 48 1PX 0.26586 0.31127 0.02836 -0.03288 0.02205 49 1PY 0.07995 -0.06248 -0.03706 0.03631 0.06037 50 1PZ -0.13874 -0.02591 -0.02002 0.00903 -0.01552 51 21 H 1S 0.04108 0.05057 0.01648 0.03078 0.02385 52 22 C 1S 0.06516 -0.00151 0.07606 0.34394 0.12992 53 1PX -0.02205 0.03872 -0.24955 -0.54798 -0.26582 54 1PY 0.06037 0.03962 -0.07986 -0.21303 0.08000 55 1PZ 0.01551 -0.02268 0.13706 0.37178 0.13868 56 23 H 1S -0.02386 0.00160 -0.01059 0.01571 -0.04108 46 47 48 49 50 46 1PZ 1.78290 47 20 C 1S -0.00150 1.12717 48 1PX 0.03873 0.07927 0.80612 49 1PY -0.03964 -0.01051 0.05584 0.96570 50 1PZ -0.02269 -0.08141 0.08755 -0.06030 0.99838 51 21 H 1S 0.00161 0.55324 -0.03087 0.33016 -0.73438 52 22 C 1S -0.12647 0.21300 0.00366 -0.43927 0.01582 53 1PX 0.31124 0.00367 0.11225 -0.00695 -0.01405 54 1PY 0.06243 0.43928 0.00692 -0.71659 -0.01547 55 1PZ -0.02586 0.01576 -0.01405 0.01558 0.09519 56 23 H 1S 0.05056 -0.02612 0.01572 0.02198 -0.01330 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S -0.02612 1.12717 53 1PX 0.01572 0.07928 0.80610 54 1PY -0.02198 0.01049 -0.05583 0.96572 55 1PZ -0.01329 -0.08141 0.08754 0.06030 0.99839 56 23 H 1S -0.00808 0.55324 -0.03081 -0.33026 -0.73434 56 56 23 H 1S 0.86224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12000 2 1PX 0.00000 1.02951 3 1PY 0.00000 0.00000 1.01269 4 1PZ 0.00000 0.00000 0.00000 1.01031 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12000 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 1.02951 7 1PY 0.00000 1.01268 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 0.96240 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 1.00039 24 1PZ 0.00000 0.00000 0.00000 1.01408 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85913 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 0.86613 27 12 C 1S 0.00000 1.09258 28 1PX 0.00000 0.00000 1.14961 29 1PY 0.00000 0.00000 0.00000 1.00040 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01406 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 0.86613 32 14 H 1S 0.00000 0.85913 33 15 C 1S 0.00000 0.00000 1.11959 34 1PX 0.00000 0.00000 0.00000 0.97718 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68493 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 0.98879 37 16 H 1S 0.00000 0.86782 38 17 H 1S 0.00000 0.00000 0.88860 39 18 O 1S 0.00000 0.00000 0.00000 1.85785 40 1PX 0.00000 0.00000 0.00000 0.00000 1.41750 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 1.42861 42 1PZ 0.00000 1.78287 43 19 O 1S 0.00000 0.00000 1.85785 44 1PX 0.00000 0.00000 0.00000 1.41746 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42861 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 1.78290 47 20 C 1S 0.00000 1.12717 48 1PX 0.00000 0.00000 0.80612 49 1PY 0.00000 0.00000 0.00000 0.96570 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99838 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 1.12717 53 1PX 0.00000 0.00000 0.80610 54 1PY 0.00000 0.00000 0.00000 0.96572 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99839 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 1.12000 2 1PX 1.02951 3 1PY 1.01269 4 1PZ 1.01031 5 2 C 1S 1.12000 6 1PX 1.02951 7 1PY 1.01268 8 1PZ 1.01032 9 3 C 1S 1.09983 10 1PX 0.96240 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 1.00039 24 1PZ 1.01408 25 10 H 1S 0.85913 26 11 H 1S 0.86613 27 12 C 1S 1.09258 28 1PX 1.14961 29 1PY 1.00040 30 1PZ 1.01406 31 13 H 1S 0.86613 32 14 H 1S 0.85913 33 15 C 1S 1.11959 34 1PX 0.97718 35 1PY 0.68493 36 1PZ 0.98879 37 16 H 1S 0.86782 38 17 H 1S 0.88860 39 18 O 1S 1.85785 40 1PX 1.41750 41 1PY 1.42861 42 1PZ 1.78287 43 19 O 1S 1.85785 44 1PX 1.41746 45 1PY 1.42861 46 1PZ 1.78290 47 20 C 1S 1.12717 48 1PX 0.80612 49 1PY 0.96570 50 1PZ 0.99838 51 21 H 1S 0.86224 52 22 C 1S 1.12717 53 1PX 0.80610 54 1PY 0.96572 55 1PZ 0.99839 56 23 H 1S 0.86224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172517 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 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 0.860107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860106 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256648 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859133 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866132 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256643 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 0.866133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859129 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770492 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867821 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.888597 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486828 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 6.486820 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.897363 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862244 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897367 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862240 Mulliken charges: 1 1 C -0.172517 2 C -0.172517 3 C -0.122129 4 C -0.122130 5 H 0.146548 6 H 0.146548 7 H 0.139893 8 H 0.139894 9 C -0.256648 10 H 0.140867 11 H 0.133868 12 C -0.256643 13 H 0.133867 14 H 0.140871 15 C 0.229508 16 H 0.132179 17 H 0.111403 18 O -0.486828 19 O -0.486820 20 C 0.102637 21 H 0.137756 22 C 0.102633 23 H 0.137760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025969 2 C -0.025969 3 C 0.017763 4 C 0.017763 9 C 0.018088 12 C 0.018095 15 C 0.473090 18 O -0.486828 19 O -0.486820 20 C 0.240393 22 C 0.240393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6026 Y= 0.0000 Z= 0.4168 Tot= 1.6559 N-N= 3.891837388337D+02 E-N=-7.019200230088D+02 KE=-3.769926552432D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162300 -1.094384 2 O -1.105332 -1.059295 3 O -1.046889 -0.881977 4 O -0.970670 -0.983704 5 O -0.959422 -0.976146 6 O -0.949860 -0.960489 7 O -0.859096 -0.813288 8 O -0.807114 -0.777685 9 O -0.773788 -0.781786 10 O -0.761330 -0.785870 11 O -0.665047 -0.657091 12 O -0.649703 -0.635271 13 O -0.636102 -0.623934 14 O -0.615201 -0.556230 15 O -0.565825 -0.554735 16 O -0.562438 -0.550339 17 O -0.556124 -0.522033 18 O -0.518247 -0.488706 19 O -0.517993 -0.521233 20 O -0.502824 -0.525086 21 O -0.492145 -0.458988 22 O -0.487831 -0.515557 23 O -0.470410 -0.350194 24 O -0.469503 -0.462510 25 O -0.436435 -0.439619 26 O -0.414185 -0.436412 27 O -0.413795 -0.433898 28 O -0.381312 -0.379813 29 O -0.380620 -0.322373 30 O -0.356227 -0.300987 31 V 0.028516 -0.286043 32 V 0.059974 -0.202105 33 V 0.080320 -0.165536 34 V 0.111042 -0.172477 35 V 0.121939 -0.226925 36 V 0.125409 -0.213466 37 V 0.134072 -0.204822 38 V 0.139380 -0.229787 39 V 0.144760 -0.210305 40 V 0.146748 -0.197064 41 V 0.154360 -0.242787 42 V 0.165573 -0.116648 43 V 0.174535 -0.234503 44 V 0.186138 -0.276616 45 V 0.192484 -0.271124 46 V 0.196053 -0.250021 47 V 0.202050 -0.273097 48 V 0.202888 -0.250392 49 V 0.205076 -0.251843 50 V 0.209085 -0.272230 51 V 0.221507 -0.255644 52 V 0.222236 -0.252639 53 V 0.223383 -0.246666 54 V 0.224586 -0.216148 55 V 0.233828 -0.269814 56 V 0.234271 -0.279188 Total kinetic energy from orbitals=-3.769926552432D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C9H12O2|FM1914|06-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.6154112606,0.3185470616,0.0014 402716|C,-2.6368872095,1.6589610306,0.06404477|C,-3.8658010014,2.23986 9455,0.7391274515|C,-3.8241243321,-0.3617180143,0.61761821|H,-1.830585 5473,-0.2871508054,-0.4224044237|H,-1.8724654601,2.3262963219,-0.30035 73944|H,-3.8582139455,3.3462347412,0.779276481|H,-3.7811299972,-1.4662 011079,0.5545265376|C,-3.9107657047,0.0988044076,2.0958455394|H,-4.816 0374892,-0.3326112364,2.5594431731|H,-3.0494216635,-0.3012928115,2.657 8964868|C,-3.9354447658,1.641073789,2.1678846104|H,-3.0864499816,2.014 3424615,2.7660255142|H,-4.8533176099,1.9982848002,2.6683547987|C,-6.92 61535429,0.8705056744,1.0874532456|H,-7.9855936952,0.8672906047,0.7936 539451|H,-6.7341315124,0.822983043,2.1686251525|O,-6.3343841413,2.0645 183538,0.5455639584|O,-6.2973482842,-0.2481700782,0.4373207804|C,-5.07 98754814,1.7347906746,-0.0886217892|H,-5.1401875822,2.2327226575,-1.07 51625556|C,-5.0549212397,0.1792415371,-0.1613356988|H,-5.1006477024,-0 .2261804702,-1.1901088648||Version=EM64W-G09RevD.01|State=1-A|HF=-0.11 36716|RMSD=6.118e-009|RMSF=1.421e-005|Dipole=0.6327931,0.0028931,0.154 9253|PG=C01 [X(C9H12O2)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 18:35:58 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6154112606,0.3185470616,0.0014402716 C,0,-2.6368872095,1.6589610306,0.06404477 C,0,-3.8658010014,2.239869455,0.7391274515 C,0,-3.8241243321,-0.3617180143,0.61761821 H,0,-1.8305855473,-0.2871508054,-0.4224044237 H,0,-1.8724654601,2.3262963219,-0.3003573944 H,0,-3.8582139455,3.3462347412,0.779276481 H,0,-3.7811299972,-1.4662011079,0.5545265376 C,0,-3.9107657047,0.0988044076,2.0958455394 H,0,-4.8160374892,-0.3326112364,2.5594431731 H,0,-3.0494216635,-0.3012928115,2.6578964868 C,0,-3.9354447658,1.641073789,2.1678846104 H,0,-3.0864499816,2.0143424615,2.7660255142 H,0,-4.8533176099,1.9982848002,2.6683547987 C,0,-6.9261535429,0.8705056744,1.0874532456 H,0,-7.9855936952,0.8672906047,0.7936539451 H,0,-6.7341315124,0.822983043,2.1686251525 O,0,-6.3343841413,2.0645183538,0.5455639584 O,0,-6.2973482842,-0.2481700782,0.4373207804 C,0,-5.0798754814,1.7347906746,-0.0886217892 H,0,-5.1401875822,2.2327226575,-1.0751625556 C,0,-5.0549212397,0.1792415371,-0.1613356988 H,0,-5.1006477024,-0.2261804702,-1.1901088648 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(3,20) 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(4,22) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1048 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1036 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5441 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1036 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1048 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0994 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0991 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4386 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4386 calculate D2E/DX2 analytically ! ! R21 R(18,20) 1.4439 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.4438 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.1067 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.5574 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.1067 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5818 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.2339 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.1778 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5821 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 126.2339 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.1775 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 113.146 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 107.3608 calculate D2E/DX2 analytically ! ! A9 A(2,3,20) 105.742 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 110.6569 calculate D2E/DX2 analytically ! ! A11 A(7,3,20) 110.4577 calculate D2E/DX2 analytically ! ! A12 A(12,3,20) 109.282 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 113.1468 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 107.3616 calculate D2E/DX2 analytically ! ! A15 A(1,4,22) 105.7399 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 110.6561 calculate D2E/DX2 analytically ! ! A17 A(8,4,22) 110.4579 calculate D2E/DX2 analytically ! ! A18 A(9,4,22) 109.2832 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 109.258 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 109.5248 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 109.9973 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.5146 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9374 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.5373 calculate D2E/DX2 analytically ! ! A25 A(3,12,9) 109.9968 calculate D2E/DX2 analytically ! ! A26 A(3,12,13) 109.5248 calculate D2E/DX2 analytically ! ! A27 A(3,12,14) 109.2586 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.537 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.9374 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.5148 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 115.5368 calculate D2E/DX2 analytically ! ! A32 A(16,15,18) 107.3472 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 107.3472 calculate D2E/DX2 analytically ! ! A34 A(17,15,18) 109.5454 calculate D2E/DX2 analytically ! ! A35 A(17,15,19) 109.5459 calculate D2E/DX2 analytically ! ! A36 A(18,15,19) 107.1808 calculate D2E/DX2 analytically ! ! A37 A(15,18,20) 109.4705 calculate D2E/DX2 analytically ! ! A38 A(15,19,22) 109.4699 calculate D2E/DX2 analytically ! ! A39 A(3,20,18) 111.7572 calculate D2E/DX2 analytically ! ! A40 A(3,20,21) 111.7903 calculate D2E/DX2 analytically ! ! A41 A(3,20,22) 109.6954 calculate D2E/DX2 analytically ! ! A42 A(18,20,21) 103.9715 calculate D2E/DX2 analytically ! ! A43 A(18,20,22) 105.2195 calculate D2E/DX2 analytically ! ! A44 A(21,20,22) 114.1183 calculate D2E/DX2 analytically ! ! A45 A(4,22,19) 111.7587 calculate D2E/DX2 analytically ! ! A46 A(4,22,20) 109.6952 calculate D2E/DX2 analytically ! ! A47 A(4,22,23) 111.79 calculate D2E/DX2 analytically ! ! A48 A(19,22,20) 105.2194 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 103.9709 calculate D2E/DX2 analytically ! ! A50 A(20,22,23) 114.1181 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 179.0563 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -179.055 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -179.9039 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -57.5186 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,22) 59.071 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) -0.7768 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 121.6086 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,22) -121.8018 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) 179.9044 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 57.5191 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,20) -59.0698 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) 0.7764 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -121.6089 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,20) 121.8022 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -54.7204 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 66.9572 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -176.7231 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) -178.6379 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -56.9603 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 59.3594 calculate D2E/DX2 analytically ! ! D23 D(20,3,12,9) 59.5171 calculate D2E/DX2 analytically ! ! D24 D(20,3,12,13) -178.8053 calculate D2E/DX2 analytically ! ! D25 D(20,3,12,14) -62.4856 calculate D2E/DX2 analytically ! ! D26 D(2,3,20,18) 172.2446 calculate D2E/DX2 analytically ! ! D27 D(2,3,20,21) -71.6826 calculate D2E/DX2 analytically ! ! D28 D(2,3,20,22) 55.9441 calculate D2E/DX2 analytically ! ! D29 D(7,3,20,18) -65.0011 calculate D2E/DX2 analytically ! ! D30 D(7,3,20,21) 51.0717 calculate D2E/DX2 analytically ! ! D31 D(7,3,20,22) 178.6984 calculate D2E/DX2 analytically ! ! D32 D(12,3,20,18) 56.9639 calculate D2E/DX2 analytically ! ! D33 D(12,3,20,21) 173.0367 calculate D2E/DX2 analytically ! ! D34 D(12,3,20,22) -59.3366 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 176.7204 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -66.9605 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 54.7177 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -59.3611 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 56.9579 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 178.6362 calculate D2E/DX2 analytically ! ! D41 D(22,4,9,10) 62.4843 calculate D2E/DX2 analytically ! ! D42 D(22,4,9,11) 178.8034 calculate D2E/DX2 analytically ! ! D43 D(22,4,9,12) -59.5183 calculate D2E/DX2 analytically ! ! D44 D(1,4,22,19) -172.2522 calculate D2E/DX2 analytically ! ! D45 D(1,4,22,20) -55.9509 calculate D2E/DX2 analytically ! ! D46 D(1,4,22,23) 71.675 calculate D2E/DX2 analytically ! ! D47 D(8,4,22,19) 64.9938 calculate D2E/DX2 analytically ! ! D48 D(8,4,22,20) -178.705 calculate D2E/DX2 analytically ! ! D49 D(8,4,22,23) -51.079 calculate D2E/DX2 analytically ! ! D50 D(9,4,22,19) -56.9711 calculate D2E/DX2 analytically ! ! D51 D(9,4,22,20) 59.3301 calculate D2E/DX2 analytically ! ! D52 D(9,4,22,23) -173.0439 calculate D2E/DX2 analytically ! ! D53 D(4,9,12,3) 0.0019 calculate D2E/DX2 analytically ! ! D54 D(4,9,12,13) -121.0706 calculate D2E/DX2 analytically ! ! D55 D(4,9,12,14) 121.0021 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,3) -120.998 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 117.9295 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 0.0022 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,3) 121.0748 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 0.0024 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -117.9249 calculate D2E/DX2 analytically ! ! D62 D(16,15,18,20) -133.5319 calculate D2E/DX2 analytically ! ! D63 D(17,15,18,20) 100.3009 calculate D2E/DX2 analytically ! ! D64 D(19,15,18,20) -18.4736 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,22) 133.5361 calculate D2E/DX2 analytically ! ! D66 D(17,15,19,22) -100.2964 calculate D2E/DX2 analytically ! ! D67 D(18,15,19,22) 18.4779 calculate D2E/DX2 analytically ! ! D68 D(15,18,20,3) -107.7529 calculate D2E/DX2 analytically ! ! D69 D(15,18,20,21) 131.5057 calculate D2E/DX2 analytically ! ! D70 D(15,18,20,22) 11.2359 calculate D2E/DX2 analytically ! ! D71 D(15,19,22,4) 107.7432 calculate D2E/DX2 analytically ! ! D72 D(15,19,22,20) -11.2461 calculate D2E/DX2 analytically ! ! D73 D(15,19,22,23) -131.5153 calculate D2E/DX2 analytically ! ! D74 D(3,20,22,4) 0.0046 calculate D2E/DX2 analytically ! ! D75 D(3,20,22,19) 120.3643 calculate D2E/DX2 analytically ! ! D76 D(3,20,22,23) -126.3114 calculate D2E/DX2 analytically ! ! D77 D(18,20,22,4) -120.3535 calculate D2E/DX2 analytically ! ! D78 D(18,20,22,19) 0.0062 calculate D2E/DX2 analytically ! ! D79 D(18,20,22,23) 113.3305 calculate D2E/DX2 analytically ! ! D80 D(21,20,22,4) 126.3213 calculate D2E/DX2 analytically ! ! D81 D(21,20,22,19) -113.319 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,23) 0.0053 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 -2.615411 0.318547 0.001440 2 6 0 -2.636887 1.658961 0.064045 3 6 0 -3.865801 2.239869 0.739127 4 6 0 -3.824124 -0.361718 0.617618 5 1 0 -1.830586 -0.287151 -0.422404 6 1 0 -1.872465 2.326296 -0.300357 7 1 0 -3.858214 3.346235 0.779276 8 1 0 -3.781130 -1.466201 0.554527 9 6 0 -3.910766 0.098804 2.095846 10 1 0 -4.816037 -0.332611 2.559443 11 1 0 -3.049422 -0.301293 2.657896 12 6 0 -3.935445 1.641074 2.167885 13 1 0 -3.086450 2.014342 2.766026 14 1 0 -4.853318 1.998285 2.668355 15 6 0 -6.926154 0.870506 1.087453 16 1 0 -7.985594 0.867291 0.793654 17 1 0 -6.734132 0.822983 2.168625 18 8 0 -6.334384 2.064518 0.545564 19 8 0 -6.297348 -0.248170 0.437321 20 6 0 -5.079875 1.734791 -0.088622 21 1 0 -5.140188 2.232723 -1.075163 22 6 0 -5.054921 0.179242 -0.161336 23 1 0 -5.100648 -0.226180 -1.190109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342047 0.000000 3 C 2.408140 1.517702 0.000000 4 C 1.517703 2.408136 2.604757 0.000000 5 H 1.078177 2.161968 3.446315 2.249756 0.000000 6 H 2.161968 1.078177 2.249752 3.446313 2.616631 7 H 3.363998 2.202292 1.107120 3.711632 4.330913 8 H 2.202301 3.364001 3.711631 1.107119 2.479753 9 C 2.472400 2.860956 2.535126 1.550724 3.289026 10 H 3.436589 3.865497 3.291528 2.180693 4.219764 11 H 2.762123 3.277323 3.287196 2.183243 3.312705 12 C 2.860952 2.472390 1.550727 2.535132 3.854618 13 H 3.277275 2.762083 2.183247 3.287169 4.127972 14 H 3.865511 3.436588 2.180704 3.291561 4.890084 15 C 4.479574 4.479602 3.370793 3.370713 5.439178 16 H 5.455968 5.455981 4.342768 4.342727 6.379315 17 H 4.681346 4.681402 3.504048 3.503895 5.656023 18 O 4.144303 3.750709 2.482361 3.491879 5.172186 19 O 3.750709 4.144329 3.491969 2.482385 4.548914 20 C 2.843843 2.448928 1.553786 2.543823 3.841555 21 H 3.346287 2.809539 2.217151 3.365806 4.210620 22 C 2.448900 2.843810 2.543822 1.553791 3.268336 23 H 2.809434 3.346158 3.365739 2.217151 3.359523 6 7 8 9 10 6 H 0.000000 7 H 2.479734 0.000000 8 H 4.330919 4.818298 0.000000 9 C 3.854631 3.504557 2.200389 0.000000 10 H 4.890078 4.197657 2.525025 1.104789 0.000000 11 H 4.128040 4.181844 2.513279 1.103582 1.769634 12 C 3.289017 2.200402 3.504553 1.544148 2.196405 13 H 3.312669 2.513310 4.181805 2.190416 2.922728 14 H 4.219754 2.525038 4.197680 2.196405 2.333737 15 C 5.439219 3.954296 3.954160 3.271841 2.840217 16 H 6.379333 4.814627 4.814549 4.346320 3.821500 17 H 5.656114 4.070380 4.070122 2.915669 2.273152 18 O 4.548937 2.798006 4.357197 3.484441 3.479557 19 O 5.172198 4.357299 2.797980 2.926922 2.589366 20 C 3.268362 2.200558 3.513791 2.969035 3.369868 21 H 3.359626 2.514420 4.264383 4.015019 4.460535 22 C 3.841510 3.513788 2.200565 2.531883 2.778794 23 H 4.210458 4.264302 2.514464 3.509833 3.761844 11 12 13 14 15 11 H 0.000000 12 C 2.190419 0.000000 13 H 2.318454 1.103582 0.000000 14 H 2.922705 1.104790 1.769638 0.000000 15 C 4.343783 3.271918 4.343880 2.840385 0.000000 16 H 5.404330 4.346373 5.404404 3.821623 1.099428 17 H 3.883358 2.915805 3.883530 2.273439 1.099119 18 O 4.566179 2.926797 3.934723 2.589244 1.438576 19 O 3.934820 3.484635 4.566366 3.479842 1.438577 20 C 3.976398 2.531862 3.492979 2.778791 2.353483 21 H 4.972752 3.509816 4.361222 3.761805 3.118047 22 C 3.492995 2.969082 3.976420 3.369972 2.353472 23 H 4.361229 4.015029 4.972719 4.460623 3.118089 16 17 18 19 20 16 H 0.000000 17 H 1.859749 0.000000 18 O 2.054604 2.082195 0.000000 19 O 2.054604 2.082202 2.315516 0.000000 20 C 3.158190 2.943318 1.443850 2.385579 0.000000 21 H 3.667863 3.879456 2.020186 3.127532 1.106723 22 C 3.158205 2.943275 2.385582 1.443847 1.557448 23 H 3.667957 3.879447 3.127614 2.020174 2.249247 21 22 23 21 H 0.000000 22 C 2.249252 0.000000 23 H 2.461906 1.106721 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 2.021353 -0.671148 -0.658664 2 6 0 2.021397 0.670899 -0.658811 3 6 0 0.793007 1.302367 -0.029743 4 6 0 0.792915 -1.302390 -0.029460 5 1 0 2.801821 -1.308507 -1.042212 6 1 0 2.801899 1.308123 -1.042512 7 1 0 0.818512 2.409135 -0.041000 8 1 0 0.818333 -2.409163 -0.040458 9 6 0 0.693243 -0.771923 1.424298 10 1 0 -0.225527 -1.166620 1.894017 11 1 0 1.539810 -1.159061 2.017038 12 6 0 0.693325 0.772225 1.424137 13 1 0 1.539959 1.159393 2.016763 14 1 0 -0.225386 1.167117 1.893810 15 6 0 -2.294383 0.000032 0.336586 16 1 0 -3.349502 0.000070 0.027609 17 1 0 -2.118374 0.000042 1.421521 18 8 0 -1.675202 1.157760 -0.251448 19 8 0 -1.675293 -1.157757 -0.251424 20 6 0 -0.417600 0.778668 -0.850974 21 1 0 -0.455735 1.230829 -1.860396 22 6 0 -0.417619 -0.778780 -0.850865 23 1 0 -0.455670 -1.231077 -1.860227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949213 1.1849806 1.0822371 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.819803144275 -1.268285989346 -1.244695257769 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 3.819886494334 1.267815280032 -1.244971679531 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 1.498565123515 2.461116211657 -0.056206193559 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 1.498392713133 -2.461161046313 -0.055672110680 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 5.294673952277 -2.472720149800 -1.969494967603 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 5.294822533568 2.471994893949 -1.970062295424 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 1.546762991700 4.552605497340 -0.077478005964 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 1.546424931232 -4.552657625996 -0.076454931272 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 1.310039329141 -1.458723019371 2.691533123998 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 -0.426183903247 -2.204591598644 3.579173318271 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 2.909819201568 -2.190308395709 3.811649499407 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 1.310193599211 1.459294084739 2.691228863070 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 2.910100803439 2.190934981952 3.811129601346 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 -0.425916989564 2.205531968892 3.578781888224 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 -4.335755577678 0.000061029559 0.636055078104 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 -6.329640612449 0.000133042922 0.052173383913 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 -4.003146097964 0.000079767642 2.686285365906 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 -3.165673027456 2.187848554735 -0.475167647121 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 -3.165844325310 -2.187843222662 -0.475122060762 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 -0.789150554516 1.471468327526 -1.608107662725 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 -0.861213543570 2.325930297381 -3.515638061731 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 -0.789186284924 -1.471681167721 -1.607901979443 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 -0.861092363803 -2.326397601096 -3.515320220787 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 389.1837388337 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: "\\icnas4.cc.ic.ac.uk\fm1914\YEAR 3\TS\Exercise2try2\EXO_Productopt_PM6.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) = -0.113671566194 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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 -- -1.16230 -1.10533 -1.04689 -0.97067 -0.95942 Alpha occ. eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77379 -0.76133 Alpha occ. eigenvalues -- -0.66505 -0.64970 -0.63610 -0.61520 -0.56583 Alpha occ. eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51799 -0.50282 Alpha occ. eigenvalues -- -0.49215 -0.48783 -0.47041 -0.46950 -0.43643 Alpha occ. eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02852 0.05997 0.08032 0.11104 0.12194 Alpha virt. eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 Alpha virt. eigenvalues -- 0.19605 0.20205 0.20289 0.20508 0.20909 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 -- -1.16230 -1.10533 -1.04689 -0.97067 -0.95942 1 1 C 1S 0.15824 -0.30171 -0.02468 -0.05135 -0.18342 2 1PX -0.06569 0.07886 0.01579 0.01941 0.07486 3 1PY 0.03787 -0.07253 0.01993 -0.01536 0.13849 4 1PZ 0.02862 -0.04317 -0.00573 0.04634 -0.03708 5 2 C 1S 0.15824 -0.30171 0.02465 -0.05139 0.18333 6 1PX -0.06569 0.07886 -0.01578 0.01942 -0.07486 7 1PY -0.03786 0.07252 0.01994 0.01534 0.13854 8 1PZ 0.02863 -0.04319 0.00573 0.04632 0.03707 9 3 C 1S 0.22571 -0.27842 0.10799 0.00083 0.43373 10 1PX -0.03593 -0.04883 -0.04216 0.05373 0.00445 11 1PY -0.07640 0.08342 0.00674 -0.00035 0.02853 12 1PZ -0.00663 0.00093 -0.00813 0.16254 -0.00330 13 4 C 1S 0.22571 -0.27841 -0.10801 0.00093 -0.43372 14 1PX -0.03593 -0.04884 0.04215 0.05373 -0.00446 15 1PY 0.07640 -0.08342 0.00673 0.00037 0.02853 16 1PZ -0.00665 0.00095 0.00813 0.16255 0.00335 17 5 H 1S 0.04015 -0.08889 -0.01121 -0.02054 -0.09243 18 6 H 1S 0.04015 -0.08889 0.01120 -0.02056 0.09239 19 7 H 1S 0.06959 -0.08781 0.05271 0.00064 0.20926 20 8 H 1S 0.06959 -0.08780 -0.05271 0.00069 -0.20926 21 9 C 1S 0.17726 -0.22225 -0.04501 0.36570 -0.20635 22 1PX -0.01157 -0.02574 0.00825 0.00638 -0.00774 23 1PY 0.03036 -0.03668 0.02679 0.07157 0.12069 24 1PZ -0.06260 0.06955 0.02130 0.04206 0.07921 25 10 H 1S 0.07569 -0.06726 -0.02817 0.16496 -0.09403 26 11 H 1S 0.05869 -0.08890 -0.01680 0.16831 -0.09723 27 12 C 1S 0.17726 -0.22226 0.04501 0.36565 0.20648 28 1PX -0.01157 -0.02574 -0.00825 0.00638 0.00775 29 1PY -0.03037 0.03669 0.02679 -0.07159 0.12065 30 1PZ -0.06259 0.06955 -0.02131 0.04210 -0.07922 31 13 H 1S 0.05869 -0.08891 0.01680 0.16828 0.09729 32 14 H 1S 0.07568 -0.06727 0.02817 0.16493 0.09409 33 15 C 1S 0.26397 0.27559 0.00001 0.31878 0.00000 34 1PX 0.13110 0.07963 0.00001 -0.02988 -0.00001 35 1PY -0.00001 -0.00001 0.25367 0.00001 -0.12557 36 1PZ -0.08696 -0.08815 -0.00001 0.03539 0.00000 37 16 H 1S 0.07396 0.09714 0.00001 0.14771 0.00000 38 17 H 1S 0.09619 0.08294 0.00000 0.16534 0.00000 39 18 O 1S 0.36544 0.34062 0.60495 0.01292 -0.18640 40 1PX 0.08411 -0.02080 0.07586 -0.16604 0.08850 41 1PY -0.16387 -0.13471 -0.08050 -0.05613 0.04194 42 1PZ -0.00321 0.01648 -0.00595 0.13355 -0.03574 43 19 O 1S 0.36545 0.34066 -0.60493 0.01289 0.18641 44 1PX 0.08412 -0.02078 -0.07588 -0.16603 -0.08850 45 1PY 0.16387 0.13472 -0.08048 0.05615 0.04194 46 1PZ -0.00321 0.01648 0.00594 0.13354 0.03574 47 20 C 1S 0.33288 -0.05028 0.18532 -0.33141 0.17857 48 1PX -0.05394 -0.18246 -0.11150 0.00974 0.11423 49 1PY -0.06842 0.00091 0.10305 0.04506 0.10166 50 1PZ 0.08299 0.00658 0.06886 0.06379 0.02701 51 21 H 1S 0.10439 -0.02330 0.07332 -0.16582 0.08718 52 22 C 1S 0.33288 -0.05027 -0.18533 -0.33137 -0.17861 53 1PX -0.05394 -0.18247 0.11150 0.00976 -0.11423 54 1PY 0.06843 -0.00092 0.10304 -0.04507 0.10165 55 1PZ 0.08298 0.00657 -0.06886 0.06381 -0.02702 56 23 H 1S 0.10439 -0.02330 -0.07333 -0.16580 -0.08721 6 7 8 9 10 O O O O O Eigenvalues -- -0.94986 -0.85910 -0.80711 -0.77379 -0.76133 1 1 C 1S 0.43794 -0.16349 -0.06969 -0.11528 0.31709 2 1PX 0.04541 -0.09078 -0.00617 -0.15251 0.00228 3 1PY 0.14782 -0.06983 0.05111 -0.16636 -0.22804 4 1PZ -0.03057 0.00195 -0.03047 0.08157 -0.01669 5 2 C 1S 0.43798 -0.16348 0.06968 -0.11530 -0.31709 6 1PX 0.04539 -0.09078 0.00617 -0.15249 -0.00229 7 1PY -0.14780 0.06984 0.05112 0.16637 -0.22805 8 1PZ -0.03053 0.00194 0.03046 0.08154 0.01674 9 3 C 1S -0.02391 0.07917 0.05798 0.34802 -0.07223 10 1PX 0.14704 -0.08025 0.13237 0.00754 -0.18176 11 1PY -0.02461 -0.01646 0.00836 0.12768 -0.00440 12 1PZ -0.09252 -0.06792 0.16763 -0.00996 0.19176 13 4 C 1S -0.02400 0.07915 -0.05800 0.34803 0.07221 14 1PX 0.14704 -0.08025 -0.13236 0.00753 0.18175 15 1PY 0.02459 0.01646 0.00834 -0.12768 -0.00444 16 1PZ -0.09252 -0.06791 -0.16764 -0.00996 -0.19176 17 5 H 1S 0.18199 -0.09066 -0.04606 -0.07544 0.23264 18 6 H 1S 0.18201 -0.09065 0.04606 -0.07545 -0.23264 19 7 H 1S -0.02107 0.02358 0.03254 0.23070 -0.03819 20 8 H 1S -0.02112 0.02357 -0.03255 0.23070 0.03817 21 9 C 1S -0.25363 -0.09773 -0.24764 -0.15302 -0.28989 22 1PX 0.03821 -0.03841 -0.02397 0.01032 0.03726 23 1PY -0.04243 -0.02414 0.13482 -0.13143 0.15414 24 1PZ -0.02666 -0.04436 -0.00704 -0.17880 -0.04867 25 10 H 1S -0.12616 -0.02606 -0.12993 -0.09072 -0.19233 26 11 H 1S -0.09976 -0.07013 -0.15122 -0.09544 -0.16070 27 12 C 1S -0.25359 -0.09775 0.24766 -0.15299 0.28991 28 1PX 0.03822 -0.03841 0.02399 0.01032 -0.03725 29 1PY 0.04245 0.02413 0.13481 0.13140 0.15414 30 1PZ -0.02668 -0.04437 0.00703 -0.17882 0.04864 31 13 H 1S -0.09973 -0.07014 0.15123 -0.09542 0.16071 32 14 H 1S -0.12614 -0.02608 0.12994 -0.09070 0.19233 33 15 C 1S 0.27557 0.44118 0.00001 -0.02437 0.00001 34 1PX -0.03405 -0.10671 0.00001 -0.00046 -0.00001 35 1PY -0.00001 0.00000 0.23123 0.00000 -0.10930 36 1PZ -0.01584 0.10141 0.00000 0.01018 -0.00001 37 16 H 1S 0.13853 0.23836 0.00001 -0.01202 0.00001 38 17 H 1S 0.10061 0.24145 0.00001 -0.01308 0.00000 39 18 O 1S 0.04572 -0.34420 0.09117 0.15487 -0.04717 40 1PX -0.14871 -0.10616 -0.25719 -0.03419 0.13218 41 1PY -0.06835 -0.14234 -0.05824 0.09965 0.02592 42 1PZ 0.07932 0.09836 0.18224 0.07690 -0.06174 43 19 O 1S 0.04574 -0.34419 -0.09119 0.15487 0.04715 44 1PX -0.14872 -0.10616 0.25719 -0.03420 -0.13219 45 1PY 0.06836 0.14235 -0.05825 -0.09964 0.02594 46 1PZ 0.07932 0.09836 -0.18222 0.07691 0.06173 47 20 C 1S -0.17370 0.18957 -0.32457 -0.15591 0.07223 48 1PX 0.02788 0.16207 0.03760 0.10701 -0.06240 49 1PY 0.00620 -0.13137 -0.16953 0.18620 0.03760 50 1PZ -0.01791 -0.05461 0.05092 0.14192 0.02808 51 21 H 1S -0.06675 0.08238 -0.20871 -0.10226 0.02652 52 22 C 1S -0.17373 0.18955 0.32458 -0.15590 -0.07222 53 1PX 0.02786 0.16208 -0.03760 0.10700 0.06241 54 1PY -0.00619 0.13136 -0.16952 -0.18619 0.03761 55 1PZ -0.01791 -0.05460 -0.05092 0.14195 -0.02809 56 23 H 1S -0.06677 0.08236 0.20872 -0.10225 -0.02651 11 12 13 14 15 O O O O O Eigenvalues -- -0.66505 -0.64970 -0.63610 -0.61520 -0.56583 1 1 C 1S -0.00661 0.06071 -0.21981 -0.00946 0.00154 2 1PX -0.06207 0.23675 -0.14301 -0.13372 -0.07828 3 1PY 0.15199 -0.06130 0.15226 0.17718 0.03448 4 1PZ 0.03497 -0.16125 0.04769 -0.02317 0.17272 5 2 C 1S -0.00657 0.06067 0.21982 -0.00942 0.00157 6 1PX -0.06206 0.23674 0.14308 -0.13370 -0.07827 7 1PY -0.15196 0.06123 0.15229 -0.17715 -0.03442 8 1PZ 0.03500 -0.16126 -0.04775 -0.02314 0.17270 9 3 C 1S -0.03269 -0.01013 -0.21942 -0.06410 -0.02084 10 1PX -0.08968 -0.14012 0.15401 -0.09997 0.16761 11 1PY -0.21642 0.19501 -0.07057 -0.16507 -0.01608 12 1PZ 0.03847 -0.02350 0.05840 -0.11600 0.06735 13 4 C 1S -0.03267 -0.01016 0.21943 -0.06407 -0.02075 14 1PX -0.08970 -0.14011 -0.15402 -0.09997 0.16764 15 1PY 0.21643 -0.19500 -0.07065 0.16504 0.01600 16 1PZ 0.03840 -0.02347 -0.05838 -0.11605 0.06743 17 5 H 1S -0.09774 0.19916 -0.24810 -0.13389 -0.09447 18 6 H 1S -0.09770 0.19912 0.24816 -0.13384 -0.09443 19 7 H 1S -0.15762 0.12092 -0.14628 -0.14052 -0.01970 20 8 H 1S -0.15760 0.12090 0.14634 -0.14050 -0.01960 21 9 C 1S -0.04844 -0.01112 -0.13900 0.01439 -0.02910 22 1PX -0.10773 -0.19315 -0.04055 -0.10511 0.32612 23 1PY 0.07308 -0.09565 0.06364 0.12433 -0.01892 24 1PZ -0.14272 0.09902 -0.12582 0.03414 -0.02805 25 10 H 1S -0.01562 0.16400 -0.09024 0.05057 -0.18705 26 11 H 1S -0.14254 -0.04122 -0.14482 -0.06629 0.15406 27 12 C 1S -0.04841 -0.01113 0.13900 0.01439 -0.02903 28 1PX -0.10773 -0.19314 0.04057 -0.10512 0.32613 29 1PY -0.07308 0.09568 0.06371 -0.12431 0.01891 30 1PZ -0.14269 0.09898 0.12585 0.03417 -0.02796 31 13 H 1S -0.14251 -0.04123 0.14485 -0.06628 0.15415 32 14 H 1S -0.01561 0.16398 0.09025 0.05057 -0.18698 33 15 C 1S -0.07737 0.07938 0.00001 0.02799 0.10535 34 1PX 0.27672 0.07893 -0.00002 -0.21656 0.03308 35 1PY -0.00004 0.00001 -0.23862 -0.00002 0.00010 36 1PZ 0.11510 0.34928 -0.00002 0.23837 0.40037 37 16 H 1S -0.22765 -0.06648 0.00002 0.11555 -0.04344 38 17 H 1S 0.05580 0.28488 -0.00001 0.16199 0.31861 39 18 O 1S -0.05763 -0.05703 0.03775 0.20485 -0.04474 40 1PX 0.15475 0.22516 0.19364 -0.06684 0.25191 41 1PY -0.10012 0.07874 0.06836 0.36412 0.06043 42 1PZ 0.17885 0.10559 -0.22011 0.06027 -0.01429 43 19 O 1S -0.05764 -0.05703 -0.03779 0.20484 -0.04469 44 1PX 0.15469 0.22518 -0.19363 -0.06694 0.25211 45 1PY 0.10013 -0.07875 0.06842 -0.36410 -0.06055 46 1PZ 0.17888 0.10559 0.22007 0.06032 -0.01431 47 20 C 1S -0.04274 0.03128 -0.02111 0.02618 0.00299 48 1PX 0.03814 -0.03763 -0.21932 0.16256 -0.19451 49 1PY -0.14345 0.14463 -0.01239 0.16558 0.06391 50 1PZ 0.30537 0.09076 -0.05363 -0.06447 -0.03905 51 21 H 1S -0.24082 0.00646 0.02155 0.09704 0.04882 52 22 C 1S -0.04273 0.03128 0.02113 0.02620 0.00284 53 1PX 0.03817 -0.03767 0.21928 0.16261 -0.19461 54 1PY 0.14348 -0.14462 -0.01240 -0.16560 -0.06386 55 1PZ 0.30535 0.09077 0.05364 -0.06448 -0.03884 56 23 H 1S -0.24081 0.00646 -0.02152 0.09708 0.04859 16 17 18 19 20 O O O O O Eigenvalues -- -0.56244 -0.55612 -0.51825 -0.51799 -0.50282 1 1 C 1S 0.04324 -0.00280 -0.08507 0.03782 -0.00968 2 1PX 0.02596 -0.13199 -0.06761 -0.18568 -0.01427 3 1PY -0.02030 -0.13597 0.03891 0.38437 0.11906 4 1PZ -0.04601 -0.04831 0.05806 0.06159 -0.13034 5 2 C 1S -0.04324 -0.00280 0.08462 0.03882 -0.00968 6 1PX -0.02601 -0.13197 0.06979 -0.18490 -0.01430 7 1PY -0.02026 0.13597 0.04342 -0.38386 -0.11909 8 1PZ 0.04613 -0.04835 -0.05878 0.06100 -0.13031 9 3 C 1S 0.12247 -0.02476 -0.02464 0.00912 -0.00888 10 1PX 0.04570 0.09811 -0.18758 0.02222 -0.17921 11 1PY 0.12016 0.03193 -0.25211 0.13708 0.03591 12 1PZ 0.12066 -0.21992 -0.04041 0.00608 -0.18221 13 4 C 1S -0.12249 -0.02475 0.02453 0.00940 -0.00889 14 1PX -0.04554 0.09811 0.18732 0.02441 -0.17920 15 1PY 0.12013 -0.03198 -0.25050 -0.14002 -0.03598 16 1PZ -0.12065 -0.21990 0.04043 0.00657 -0.18219 17 5 H 1S 0.05628 0.00124 -0.11686 -0.26383 -0.03320 18 6 H 1S -0.05632 0.00125 0.11995 -0.26244 -0.03320 19 7 H 1S 0.14421 0.01236 -0.20462 0.10444 0.01925 20 8 H 1S -0.14422 0.01236 0.20339 0.10682 0.01927 21 9 C 1S 0.09741 -0.01265 -0.02542 -0.03843 -0.03529 22 1PX -0.01821 0.08816 0.16141 -0.15516 0.24466 23 1PY -0.03631 0.01489 -0.00845 -0.25955 -0.09179 24 1PZ 0.15276 0.24555 0.03643 0.12848 0.25119 25 10 H 1S 0.11187 0.02047 -0.10342 0.18185 -0.07266 26 11 H 1S 0.10447 0.13071 0.09246 0.00788 0.24810 27 12 C 1S -0.09744 -0.01264 0.02586 -0.03813 -0.03528 28 1PX 0.01849 0.08817 -0.15957 -0.15702 0.24463 29 1PY -0.03632 -0.01484 -0.01144 0.25947 0.09181 30 1PZ -0.15275 0.24556 -0.03793 0.12797 0.25116 31 13 H 1S -0.10432 0.13072 -0.09254 0.00678 0.24807 32 14 H 1S -0.11202 0.02048 0.10128 0.18305 -0.07263 33 15 C 1S 0.00004 -0.08489 -0.00006 0.01081 0.02041 34 1PX 0.00000 0.42895 -0.00065 0.11331 -0.20882 35 1PY -0.28720 -0.00002 0.09051 0.00052 0.00001 36 1PZ 0.00013 0.08830 0.00042 -0.06688 -0.13796 37 16 H 1S -0.00001 -0.36318 0.00037 -0.06483 0.20016 38 17 H 1S 0.00010 0.05830 0.00009 -0.01269 -0.13755 39 18 O 1S 0.07870 0.07510 -0.08607 -0.06837 -0.01419 40 1PX 0.26322 -0.13326 0.22982 0.01960 0.09766 41 1PY 0.13846 -0.04252 -0.15368 -0.13649 0.00912 42 1PZ -0.09424 0.26201 0.26669 -0.05793 0.02297 43 19 O 1S -0.07875 0.07510 0.08687 -0.06736 -0.01420 44 1PX -0.26303 -0.13326 -0.23003 0.01690 0.09770 45 1PY 0.13848 0.04253 -0.15526 0.13468 -0.00911 46 1PZ 0.09421 0.26201 -0.26598 -0.06105 0.02298 47 20 C 1S -0.19909 0.00196 0.07505 -0.05980 0.05653 48 1PX -0.14439 0.17619 0.07870 -0.08915 0.10590 49 1PY -0.06739 -0.07020 -0.00915 0.10039 0.01459 50 1PZ 0.26804 -0.12514 0.28836 -0.08207 0.29138 51 21 H 1S -0.29219 0.05812 -0.16154 0.05506 -0.17336 52 22 C 1S 0.19910 0.00195 -0.07434 -0.06067 0.05652 53 1PX 0.14426 0.17621 -0.07764 -0.09005 0.10583 54 1PY -0.06745 0.07018 -0.00795 -0.10050 -0.01456 55 1PZ -0.26804 -0.12510 -0.28740 -0.08545 0.29139 56 23 H 1S 0.29222 0.05810 0.16088 0.05696 -0.17337 21 22 23 24 25 O O O O O Eigenvalues -- -0.49215 -0.48783 -0.47041 -0.46950 -0.43643 1 1 C 1S -0.05291 0.03233 -0.02062 -0.02972 -0.01477 2 1PX 0.24988 -0.25153 0.01785 0.08388 -0.09606 3 1PY 0.21720 0.01534 0.00463 0.15731 0.00606 4 1PZ -0.01625 0.15366 0.02720 -0.08311 0.00969 5 2 C 1S -0.05291 -0.03233 0.02064 -0.02970 0.01477 6 1PX 0.24986 0.25152 -0.01792 0.08388 0.09606 7 1PY -0.21723 0.01528 0.00475 -0.15732 0.00611 8 1PZ -0.01620 -0.15366 -0.02712 -0.08310 -0.00965 9 3 C 1S -0.00513 -0.08883 -0.00092 0.01414 0.04464 10 1PX -0.18726 -0.16421 -0.09147 -0.17501 -0.04681 11 1PY 0.02908 0.40736 -0.10861 0.07113 -0.07981 12 1PZ 0.26796 -0.04251 -0.10598 -0.02757 0.26574 13 4 C 1S -0.00512 0.08883 0.00091 0.01412 -0.04465 14 1PX -0.18728 0.16424 0.09162 -0.17491 0.04684 15 1PY -0.02898 0.40736 -0.10854 -0.07124 -0.07981 16 1PZ 0.26798 0.04242 0.10603 -0.02752 -0.26568 17 5 H 1S 0.00984 -0.17610 -0.01129 -0.02257 -0.07509 18 6 H 1S 0.00983 0.17610 0.01131 -0.02254 0.07511 19 7 H 1S 0.01580 0.26655 -0.08499 0.06017 -0.04417 20 8 H 1S 0.01579 -0.26655 0.08495 0.06026 0.04412 21 9 C 1S 0.00134 0.04117 -0.02285 0.05077 -0.01985 22 1PX 0.15933 0.18912 0.13061 0.10988 0.30183 23 1PY -0.26379 0.01242 0.00025 0.34802 0.01173 24 1PZ -0.17372 -0.16572 -0.04833 -0.08958 0.30084 25 10 H 1S -0.08232 -0.15554 -0.11209 -0.17055 -0.10639 26 11 H 1S 0.09467 0.05959 0.04568 -0.03929 0.30662 27 12 C 1S 0.00134 -0.04117 0.02282 0.05079 0.01985 28 1PX 0.15936 -0.18911 -0.13071 0.10970 -0.30187 29 1PY 0.26373 0.01246 0.00047 -0.34806 0.01180 30 1PZ -0.17376 0.16572 0.04838 -0.08953 -0.30085 31 13 H 1S 0.09469 -0.05959 -0.04568 -0.03937 -0.30661 32 14 H 1S -0.08232 0.15553 0.11222 -0.17046 0.10643 33 15 C 1S -0.04524 0.00001 -0.00002 0.06672 0.00000 34 1PX 0.09143 0.00000 -0.00008 0.19800 0.00000 35 1PY -0.00002 0.04298 -0.21382 -0.00008 0.00920 36 1PZ 0.03493 0.00001 0.00005 -0.13655 0.00000 37 16 H 1S -0.10275 0.00000 0.00003 -0.08628 0.00000 38 17 H 1S -0.00341 0.00000 0.00002 -0.06338 -0.00001 39 18 O 1S 0.07608 -0.02780 0.17409 -0.08425 -0.00397 40 1PX -0.17180 0.02274 -0.12589 0.01744 -0.17880 41 1PY 0.10338 0.00153 0.55153 -0.18354 -0.05577 42 1PZ 0.16999 0.10111 0.06394 0.04156 -0.24418 43 19 O 1S 0.07606 0.02779 -0.17404 -0.08437 0.00398 44 1PX -0.17181 -0.02270 0.12593 0.01755 0.17878 45 1PY -0.10331 0.00154 0.55140 0.18388 -0.05580 46 1PZ 0.16998 -0.10111 -0.06398 0.04156 0.24423 47 20 C 1S 0.06953 -0.02852 -0.04799 -0.04205 -0.01042 48 1PX 0.13764 -0.01747 0.20667 0.04615 -0.05516 49 1PY -0.11766 0.02827 0.05051 0.37449 -0.02498 50 1PZ -0.09868 -0.00075 0.00586 -0.04802 -0.10509 51 21 H 1S 0.07067 -0.00199 -0.01749 0.13799 0.06783 52 22 C 1S 0.06955 0.02852 0.04801 -0.04202 0.01043 53 1PX 0.13764 0.01746 -0.20672 0.04599 0.05515 54 1PY 0.11765 0.02826 0.05077 -0.37448 -0.02494 55 1PZ -0.09868 0.00076 -0.00588 -0.04800 0.10508 56 23 H 1S 0.07068 0.00198 0.01741 0.13803 -0.06782 26 27 28 29 30 O O O O O Eigenvalues -- -0.41418 -0.41380 -0.38131 -0.38062 -0.35623 1 1 C 1S 0.00903 0.03147 0.01210 -0.01692 0.01351 2 1PX -0.02428 -0.26516 0.22571 0.09108 -0.17393 3 1PY -0.18160 -0.02039 0.00259 0.01400 -0.00736 4 1PZ 0.00612 0.08458 0.53065 -0.09736 -0.26790 5 2 C 1S 0.00903 -0.03148 0.01210 0.01693 0.01350 6 1PX -0.02427 0.26516 0.22575 -0.09101 -0.17391 7 1PY 0.18160 -0.02043 -0.00249 0.01404 0.00731 8 1PZ 0.00607 -0.08460 0.53061 0.09752 -0.26791 9 3 C 1S -0.00590 -0.01909 -0.02798 -0.04313 -0.04165 10 1PX -0.03640 -0.18365 0.03594 0.26208 0.13010 11 1PY -0.30912 -0.00397 0.03299 0.03776 0.04746 12 1PZ 0.01627 0.27279 -0.06815 0.13555 0.11131 13 4 C 1S -0.00590 0.01910 -0.02799 0.04313 -0.04165 14 1PX -0.03634 0.18363 0.03603 -0.26208 0.13010 15 1PY 0.30913 -0.00405 -0.03302 0.03777 -0.04744 16 1PZ 0.01625 -0.27280 -0.06810 -0.13559 0.11131 17 5 H 1S 0.08462 -0.16927 -0.01596 0.07738 -0.01600 18 6 H 1S 0.08462 0.16927 -0.01593 -0.07738 -0.01599 19 7 H 1S -0.27156 -0.01858 0.01455 0.01502 0.02181 20 8 H 1S -0.27156 0.01858 0.01455 -0.01504 0.02181 21 9 C 1S -0.00908 -0.00894 -0.04195 0.00463 0.03836 22 1PX 0.00635 -0.29035 -0.06040 0.11546 -0.00840 23 1PY -0.33108 0.01317 0.05790 0.00487 0.00394 24 1PZ -0.03973 0.22733 0.11651 0.08390 -0.08843 25 10 H 1S 0.07227 0.27079 0.04462 -0.06647 -0.00799 26 11 H 1S 0.07889 -0.09569 -0.02353 0.12109 -0.03079 27 12 C 1S -0.00909 0.00893 -0.04196 -0.00465 0.03836 28 1PX 0.00644 0.29037 -0.06033 -0.11546 -0.00836 29 1PY 0.33107 0.01309 -0.05788 0.00486 -0.00396 30 1PZ -0.03975 -0.22733 0.11655 -0.08386 -0.08844 31 13 H 1S 0.07895 0.09571 -0.02347 -0.12108 -0.03078 32 14 H 1S 0.07225 -0.27080 0.04457 0.06647 -0.00802 33 15 C 1S 0.05202 0.00000 -0.00673 0.00000 -0.01459 34 1PX 0.07108 0.00000 -0.07842 -0.00001 -0.14702 35 1PY 0.00000 0.02781 0.00000 0.02992 0.00000 36 1PZ -0.12554 0.00000 -0.15067 -0.00002 -0.15868 37 16 H 1S 0.00507 -0.00001 0.12189 0.00002 0.20125 38 17 H 1S -0.06752 0.00001 -0.17655 -0.00003 -0.24078 39 18 O 1S -0.05295 0.00371 -0.00883 -0.01775 -0.01075 40 1PX 0.06636 -0.00976 0.10647 0.24202 0.24394 41 1PY -0.11026 0.13620 0.02746 0.11383 0.04957 42 1PZ 0.02220 0.17196 0.27356 0.41352 0.42974 43 19 O 1S -0.05295 -0.00370 -0.00884 0.01775 -0.01076 44 1PX 0.06637 0.00974 0.10651 -0.24195 0.24390 45 1PY 0.11026 0.13620 -0.02751 0.11384 -0.04959 46 1PZ 0.02220 -0.17202 0.27367 -0.41345 0.42973 47 20 C 1S -0.02578 0.04922 0.05998 -0.02058 -0.01680 48 1PX 0.05102 0.05528 0.04706 -0.13608 -0.10712 49 1PY 0.33978 0.04791 0.03882 0.01095 -0.05130 50 1PZ -0.00641 -0.03951 0.00646 -0.21611 -0.10993 51 21 H 1S 0.11311 0.08320 0.04806 0.19151 0.08580 52 22 C 1S -0.02579 -0.04922 0.05997 0.02060 -0.01682 53 1PX 0.05098 -0.05527 0.04700 0.13608 -0.10712 54 1PY -0.33978 0.04792 -0.03883 0.01090 0.05128 55 1PZ -0.00640 0.03952 0.00640 0.21612 -0.10993 56 23 H 1S 0.11313 -0.08322 0.04812 -0.19146 0.08578 31 32 33 34 35 V V V V V Eigenvalues -- 0.02852 0.05997 0.08032 0.11104 0.12194 1 1 C 1S -0.00283 -0.04001 -0.06410 -0.04732 0.00578 2 1PX 0.28698 0.13200 0.10016 0.08248 -0.01297 3 1PY -0.00973 0.04032 0.04487 0.03768 0.00855 4 1PZ 0.59412 0.12745 -0.02552 -0.06700 -0.00263 5 2 C 1S 0.00282 0.04001 -0.06410 -0.04731 -0.00576 6 1PX -0.28698 -0.13201 0.10015 0.08247 0.01293 7 1PY -0.00985 0.04030 -0.04488 -0.03770 0.00856 8 1PZ -0.59412 -0.12745 -0.02552 -0.06699 0.00264 9 3 C 1S 0.00801 -0.03431 0.02135 -0.07685 -0.02714 10 1PX -0.03961 0.01219 0.06241 0.29840 0.04397 11 1PY -0.00378 0.02333 -0.01392 0.05308 0.06676 12 1PZ -0.03404 0.03617 -0.06637 0.09580 -0.04121 13 4 C 1S -0.00801 0.03429 0.02136 -0.07684 0.02714 14 1PX 0.03961 -0.01217 0.06240 0.29839 -0.04401 15 1PY -0.00378 0.02332 0.01390 -0.05307 0.06678 16 1PZ 0.03403 -0.03615 -0.06638 0.09580 0.04126 17 5 H 1S -0.00170 0.02463 -0.01300 -0.04876 0.01394 18 6 H 1S 0.00170 -0.02462 -0.01300 -0.04876 -0.01392 19 7 H 1S 0.00461 -0.02565 0.00939 -0.00042 -0.11355 20 8 H 1S -0.00461 0.02565 0.00940 -0.00041 0.11355 21 9 C 1S -0.04842 0.00463 0.02702 0.00724 -0.01363 22 1PX -0.01341 -0.00778 0.00275 0.01557 -0.00908 23 1PY 0.05095 0.00507 -0.01920 0.00099 0.09724 24 1PZ 0.10234 0.00493 -0.05003 -0.00647 0.07464 25 10 H 1S 0.02889 0.00562 0.01781 0.03027 0.00354 26 11 H 1S -0.00217 -0.00184 -0.00676 -0.04707 0.02179 27 12 C 1S 0.04842 -0.00464 0.02703 0.00724 0.01361 28 1PX 0.01342 0.00778 0.00275 0.01556 0.00908 29 1PY 0.05093 0.00507 0.01919 -0.00098 0.09721 30 1PZ -0.10236 -0.00492 -0.05004 -0.00647 -0.07461 31 13 H 1S 0.00217 0.00184 -0.00677 -0.04707 -0.02180 32 14 H 1S -0.02889 -0.00563 0.01780 0.03027 -0.00356 33 15 C 1S 0.00000 0.00000 -0.22539 0.28928 0.00000 34 1PX -0.00001 0.00003 -0.22606 0.34822 0.00001 35 1PY -0.13171 0.59249 0.00002 -0.00003 -0.04671 36 1PZ 0.00000 -0.00001 0.20893 -0.30277 0.00000 37 16 H 1S 0.00000 0.00000 0.12644 0.04768 0.00001 38 17 H 1S 0.00000 0.00000 0.06941 0.01855 0.00000 39 18 O 1S 0.04730 -0.19529 0.15991 -0.02962 0.02819 40 1PX 0.05092 -0.07187 0.25240 0.18604 0.06835 41 1PY -0.06199 0.25955 -0.31810 0.22521 -0.13453 42 1PZ 0.02516 -0.07150 -0.07625 -0.16568 -0.03347 43 19 O 1S -0.04730 0.19529 0.15992 -0.02962 -0.02818 44 1PX -0.05094 0.07188 0.25244 0.18603 -0.06833 45 1PY -0.06199 0.25953 0.31809 -0.22523 -0.13453 46 1PZ -0.02516 0.07152 -0.07623 -0.16567 0.03347 47 20 C 1S -0.08348 0.05348 -0.15087 0.06789 -0.31780 48 1PX -0.00596 -0.29086 0.34610 0.31526 0.16239 49 1PY -0.09147 0.22035 -0.07963 0.02512 0.55504 50 1PZ -0.10579 0.16546 -0.20218 0.04059 -0.02807 51 21 H 1S 0.02750 -0.06175 -0.02780 -0.05215 0.00588 52 22 C 1S 0.08348 -0.05346 -0.15088 0.06789 0.31778 53 1PX 0.00594 0.29087 0.34613 0.31524 -0.16236 54 1PY -0.09146 0.22031 0.07959 -0.02512 0.55506 55 1PZ 0.10581 -0.16545 -0.20217 0.04061 0.02796 56 23 H 1S -0.02750 0.06176 -0.02780 -0.05217 -0.00588 36 37 38 39 40 V V V V V Eigenvalues -- 0.12541 0.13407 0.13938 0.14476 0.14675 1 1 C 1S 0.03626 -0.08841 0.07725 -0.01407 0.12990 2 1PX -0.08299 0.20885 -0.08387 -0.02044 -0.23031 3 1PY -0.02630 0.07498 -0.08383 0.06421 -0.24448 4 1PZ -0.01701 -0.11201 0.13830 -0.11636 0.05144 5 2 C 1S 0.03626 -0.08838 -0.07729 0.01408 -0.12988 6 1PX -0.08298 0.20883 0.08397 0.02042 0.23026 7 1PY 0.02630 -0.07499 -0.08390 0.06424 -0.24449 8 1PZ -0.01700 -0.11191 -0.13834 0.11636 -0.05136 9 3 C 1S -0.02732 -0.04029 -0.11324 -0.05351 0.11037 10 1PX 0.13723 0.35777 0.41165 -0.12681 0.13601 11 1PY 0.02614 0.03898 0.09726 0.09650 -0.14633 12 1PZ 0.42455 -0.23568 0.08289 -0.28351 -0.30716 13 4 C 1S -0.02734 -0.04036 0.11323 0.05352 -0.11040 14 1PX 0.13727 0.35798 -0.41145 0.12676 -0.13607 15 1PY -0.02608 -0.03911 0.09726 0.09656 -0.14627 16 1PZ 0.42457 -0.23557 -0.08299 0.28351 0.30720 17 5 H 1S 0.01562 -0.12114 -0.00274 0.03314 -0.09974 18 6 H 1S 0.01563 -0.12114 0.00267 -0.03313 0.09975 19 7 H 1S -0.00675 -0.03279 -0.02857 -0.09274 0.08654 20 8 H 1S -0.00676 -0.03279 0.02855 0.09275 -0.08654 21 9 C 1S -0.09278 0.07554 0.04933 0.07554 -0.14167 22 1PX -0.01105 0.03571 -0.02851 -0.01036 -0.02268 23 1PY 0.07318 -0.05317 0.20089 0.51539 -0.15485 24 1PZ 0.27394 -0.20870 0.03228 0.21910 0.16859 25 10 H 1S -0.04924 0.09158 -0.02759 0.04547 -0.06077 26 11 H 1S -0.08785 0.00080 0.08329 0.01612 -0.02341 27 12 C 1S -0.09278 0.07556 -0.04930 -0.07554 0.14167 28 1PX -0.01105 0.03570 0.02854 0.01041 0.02266 29 1PY -0.07314 0.05309 0.20089 0.51534 -0.15488 30 1PZ 0.27397 -0.20873 -0.03240 -0.21919 -0.16857 31 13 H 1S -0.08784 0.00084 -0.08330 -0.01612 0.02342 32 14 H 1S -0.04924 0.09157 0.02762 -0.04548 0.06076 33 15 C 1S -0.15239 -0.12473 -0.00003 0.00000 0.00001 34 1PX -0.19258 -0.17926 -0.00005 0.00001 0.00003 35 1PY 0.00000 0.00001 0.07932 0.05124 0.29330 36 1PZ 0.13617 0.10425 0.00003 -0.00001 -0.00002 37 16 H 1S -0.04236 -0.08161 -0.00003 0.00001 0.00001 38 17 H 1S 0.03112 0.00725 0.00000 0.00001 0.00000 39 18 O 1S 0.03191 -0.01169 0.00992 -0.01063 -0.02099 40 1PX -0.10499 -0.17935 0.01666 0.01894 0.16828 41 1PY -0.14781 -0.08022 0.02565 0.03518 0.06925 42 1PZ 0.02400 0.08022 -0.06312 0.00517 -0.08725 43 19 O 1S 0.03190 -0.01169 -0.00992 0.01063 0.02100 44 1PX -0.10499 -0.17939 -0.01677 -0.01892 -0.16825 45 1PY 0.14782 0.08021 0.02571 0.03517 0.06925 46 1PZ 0.02398 0.08020 0.06316 -0.00518 0.08722 47 20 C 1S 0.11951 0.14942 0.27380 0.00139 -0.11268 48 1PX 0.14554 -0.06297 0.30817 -0.10480 0.00157 49 1PY 0.10201 0.11126 -0.01390 -0.12937 -0.05925 50 1PZ 0.22572 0.21634 0.14772 -0.09187 -0.15458 51 21 H 1S 0.13646 0.05325 -0.09503 -0.04910 -0.04792 52 22 C 1S 0.11953 0.14963 -0.27371 -0.00141 0.11266 53 1PX 0.14555 -0.06287 -0.30819 0.10479 -0.00156 54 1PY -0.10203 -0.11116 -0.01398 -0.12934 -0.05922 55 1PZ 0.22578 0.21647 -0.14761 0.09188 0.15457 56 23 H 1S 0.13645 0.05322 0.09507 0.04909 0.04792 41 42 43 44 45 V V V V V Eigenvalues -- 0.15436 0.16557 0.17454 0.18614 0.19248 1 1 C 1S -0.16720 -0.06168 -0.03094 -0.00771 0.00939 2 1PX 0.24407 0.10204 0.06789 -0.01340 0.00539 3 1PY 0.11408 0.10925 0.25257 0.00301 -0.01135 4 1PZ -0.13612 -0.05268 -0.06513 0.00481 0.00852 5 2 C 1S -0.16722 0.06166 0.03094 -0.00772 0.00940 6 1PX 0.24409 -0.10201 -0.06787 -0.01339 0.00538 7 1PY -0.11415 0.10925 0.25259 -0.00300 0.01137 8 1PZ -0.13610 0.05265 0.06507 0.00481 0.00852 9 3 C 1S 0.35974 -0.00416 -0.25051 -0.00815 -0.06478 10 1PX 0.11389 -0.15638 -0.04118 -0.02973 0.00161 11 1PY -0.32640 0.01393 0.22902 -0.02460 -0.01860 12 1PZ 0.01672 0.18605 -0.10299 -0.00886 -0.05555 13 4 C 1S 0.35973 0.00422 0.25051 -0.00813 -0.06478 14 1PX 0.11389 0.15637 0.04121 -0.02975 0.00163 15 1PY 0.32638 0.01391 0.22903 0.02461 0.01859 16 1PZ 0.01670 -0.18604 0.10294 -0.00886 -0.05557 17 5 H 1S -0.02751 0.02943 0.12800 0.02032 -0.01857 18 6 H 1S -0.02750 -0.02943 -0.12800 0.02032 -0.01857 19 7 H 1S 0.06396 -0.00376 -0.02959 0.03043 0.06543 20 8 H 1S 0.06395 0.00376 0.02958 0.03043 0.06543 21 9 C 1S -0.11203 0.08243 -0.27047 -0.06090 -0.00282 22 1PX -0.00886 0.02058 -0.00910 0.11111 -0.19072 23 1PY 0.05445 0.03101 -0.27679 0.03005 -0.00834 24 1PZ 0.25323 -0.14059 0.29882 -0.02540 -0.06512 25 10 H 1S -0.00507 0.03930 -0.02105 0.12890 -0.14875 26 11 H 1S -0.03352 0.00287 -0.04283 -0.02724 0.20064 27 12 C 1S -0.11201 -0.08245 0.27047 -0.06085 -0.00283 28 1PX -0.00885 -0.02056 0.00905 0.11106 -0.19069 29 1PY -0.05442 0.03103 -0.27685 -0.03008 0.00834 30 1PZ 0.25321 0.14062 -0.29876 -0.02540 -0.06511 31 13 H 1S -0.03352 -0.00288 0.04284 -0.02724 0.20063 32 14 H 1S -0.00506 -0.03930 0.02103 0.12885 -0.14873 33 15 C 1S 0.04703 -0.00001 0.00001 -0.45637 0.00229 34 1PX 0.04365 0.00002 -0.00001 0.17144 0.24404 35 1PY -0.00002 0.42563 0.00842 -0.00003 0.00000 36 1PZ -0.00648 -0.00003 0.00001 -0.36822 0.20526 37 16 H 1S 0.00378 0.00001 -0.00001 0.36591 0.26834 38 17 H 1S -0.04127 0.00002 -0.00001 0.60178 -0.21064 39 18 O 1S -0.01676 0.01287 0.01095 -0.02860 -0.00191 40 1PX 0.01597 0.30435 0.00929 -0.02661 0.00306 41 1PY 0.04679 0.06563 0.00091 0.01177 0.02262 42 1PZ 0.01590 -0.18589 -0.01540 0.04212 -0.07113 43 19 O 1S -0.01675 -0.01287 -0.01095 -0.02860 -0.00191 44 1PX 0.01599 -0.30433 -0.00930 -0.02659 0.00306 45 1PY -0.04679 0.06565 0.00091 -0.01177 -0.02262 46 1PZ 0.01589 0.18588 0.01540 0.04211 -0.07112 47 20 C 1S -0.10066 -0.10728 0.11797 -0.05786 -0.20640 48 1PX -0.14449 0.29378 0.10698 -0.03792 0.03779 49 1PY -0.05557 -0.13337 -0.01818 -0.03126 -0.13735 50 1PZ -0.06068 -0.20423 -0.02373 0.07026 0.23666 51 21 H 1S 0.04825 -0.04341 -0.11612 0.11416 0.38838 52 22 C 1S -0.10066 0.10726 -0.11795 -0.05788 -0.20640 53 1PX -0.14444 -0.29382 -0.10699 -0.03792 0.03775 54 1PY 0.05558 -0.13332 -0.01818 0.03128 0.13738 55 1PZ -0.06071 0.20418 0.02373 0.07024 0.23665 56 23 H 1S 0.04824 0.04340 0.11611 0.11417 0.38838 46 47 48 49 50 V V V V V Eigenvalues -- 0.19605 0.20205 0.20289 0.20508 0.20909 1 1 C 1S 0.01784 -0.04899 0.20252 0.37693 -0.13168 2 1PX 0.01807 -0.06883 -0.05219 -0.02000 -0.09922 3 1PY -0.00750 0.03354 0.21041 0.27552 0.08754 4 1PZ -0.01688 0.03731 0.02304 0.03262 0.04120 5 2 C 1S 0.01785 -0.04894 -0.20255 -0.37692 -0.13170 6 1PX 0.01807 -0.06885 0.05217 0.02003 -0.09923 7 1PY 0.00748 -0.03358 0.21038 0.27552 -0.08752 8 1PZ -0.01688 0.03732 -0.02308 -0.03268 0.04122 9 3 C 1S 0.05742 -0.07875 0.07202 0.25207 -0.24503 10 1PX 0.02762 -0.06038 0.05640 0.04969 0.07024 11 1PY 0.05809 -0.05174 0.08448 0.07050 -0.28627 12 1PZ 0.03446 -0.04163 -0.06139 0.01625 0.01224 13 4 C 1S 0.05741 -0.07873 -0.07207 -0.25205 -0.24504 14 1PX 0.02761 -0.06036 -0.05641 -0.04968 0.07026 15 1PY -0.05809 0.05171 0.08453 0.07048 0.28627 16 1PZ 0.03446 -0.04166 0.06136 -0.01626 0.01217 17 5 H 1S -0.03584 0.11775 0.00145 -0.12622 0.22203 18 6 H 1S -0.03583 0.11775 -0.00139 0.12620 0.22204 19 7 H 1S -0.09893 0.10669 -0.14568 -0.25846 0.43301 20 8 H 1S -0.09893 0.10665 0.14575 0.25842 0.43302 21 9 C 1S 0.02447 0.02108 -0.01032 0.03272 -0.04871 22 1PX 0.02439 0.36723 0.00421 -0.01352 -0.08489 23 1PY -0.00540 -0.01995 -0.02316 -0.04492 0.00155 24 1PZ 0.04287 0.00099 0.03169 -0.10206 -0.06202 25 10 H 1S -0.00479 0.32052 -0.01085 -0.01988 -0.01491 26 11 H 1S -0.06385 -0.32399 -0.02056 0.02074 0.12424 27 12 C 1S 0.02446 0.02108 0.01033 -0.03272 -0.04871 28 1PX 0.02440 0.36722 -0.00410 0.01351 -0.08486 29 1PY 0.00540 0.01992 -0.02316 -0.04491 -0.00155 30 1PZ 0.04288 0.00098 -0.03168 0.10207 -0.06200 31 13 H 1S -0.06385 -0.32399 0.02045 -0.02073 0.12421 32 14 H 1S -0.00478 0.32050 0.01095 0.01987 -0.01489 33 15 C 1S -0.19476 0.11852 0.00000 0.00001 -0.04464 34 1PX 0.41902 0.05401 0.00004 -0.00002 0.01795 35 1PY -0.00002 -0.00001 0.09487 -0.03861 -0.00001 36 1PZ 0.35489 0.17669 0.00005 -0.00002 0.03967 37 16 H 1S 0.57479 0.01565 0.00004 -0.00002 0.04855 38 17 H 1S -0.24591 -0.25937 -0.00006 0.00001 -0.01013 39 18 O 1S -0.00765 0.00405 -0.01116 0.00261 -0.00257 40 1PX -0.10401 0.00794 0.04232 -0.01559 -0.04089 41 1PY -0.02797 0.00648 0.02772 -0.00154 -0.02167 42 1PZ 0.00288 -0.04264 -0.06205 0.04032 0.01610 43 19 O 1S -0.00765 0.00404 0.01116 -0.00260 -0.00257 44 1PX -0.10400 0.00795 -0.04234 0.01560 -0.04089 45 1PY 0.02797 -0.00649 0.02774 -0.00155 0.02167 46 1PZ 0.00286 -0.04266 0.06204 -0.04032 0.01609 47 20 C 1S 0.15210 -0.09856 -0.19424 0.09496 0.10900 48 1PX -0.04334 0.01117 0.05054 -0.08397 0.00598 49 1PY 0.10559 -0.06598 -0.16410 0.03804 0.10511 50 1PZ -0.10065 0.09163 0.31097 -0.19723 -0.04306 51 21 H 1S -0.22153 0.15820 0.44024 -0.23029 -0.14181 52 22 C 1S 0.15207 -0.09864 0.19424 -0.09497 0.10898 53 1PX -0.04333 0.01117 -0.05052 0.08396 0.00599 54 1PY -0.10558 0.06604 -0.16414 0.03808 -0.10510 55 1PZ -0.10058 0.09174 -0.31093 0.19723 -0.04299 56 23 H 1S -0.22146 0.15837 -0.44022 0.23030 -0.14175 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 -0.27529 -0.02755 -0.29294 0.02312 -0.02366 2 1PX -0.16234 0.00328 -0.22801 -0.29300 -0.00423 3 1PY 0.24866 0.03521 -0.14223 0.32931 0.02196 4 1PZ 0.07750 -0.00136 0.11280 0.15002 0.01974 5 2 C 1S -0.27529 0.02759 0.29294 -0.02313 -0.02370 6 1PX -0.16236 -0.00325 0.22799 0.29301 -0.00428 7 1PY -0.24863 0.03525 -0.14227 0.32925 -0.02188 8 1PZ 0.07756 0.00134 -0.11277 -0.15009 0.01973 9 3 C 1S 0.13909 -0.01245 0.23106 -0.02369 -0.05497 10 1PX 0.09394 -0.07698 -0.00163 0.03721 0.01324 11 1PY 0.17037 -0.01365 0.22679 -0.26037 -0.04019 12 1PZ -0.04406 -0.00639 0.01497 -0.00809 -0.10462 13 4 C 1S 0.13909 0.01244 -0.23106 0.02369 -0.05493 14 1PX 0.09393 0.07696 0.00165 -0.03723 0.01326 15 1PY -0.17039 -0.01364 0.22679 -0.26037 0.04009 16 1PZ -0.04402 0.00640 -0.01502 0.00815 -0.10476 17 5 H 1S 0.45137 0.03527 0.30839 0.37883 0.03458 18 6 H 1S 0.45137 -0.03533 -0.30838 -0.37881 0.03459 19 7 H 1S -0.24420 0.02212 -0.33408 0.23184 0.06955 20 8 H 1S -0.24421 -0.02210 0.33409 -0.23184 0.06949 21 9 C 1S -0.00156 -0.01832 0.03258 0.02491 0.37610 22 1PX -0.05277 -0.47330 0.00108 0.03250 -0.02736 23 1PY 0.00940 -0.00110 -0.08135 0.06261 -0.22361 24 1PZ -0.00927 -0.04042 -0.03056 -0.04871 0.16075 25 10 H 1S -0.03045 -0.34817 -0.03824 0.04435 -0.36952 26 11 H 1S 0.04572 0.37572 -0.03803 0.00205 -0.33297 27 12 C 1S -0.00156 0.01833 -0.03259 -0.02491 0.37522 28 1PX -0.05270 0.47335 -0.00108 -0.03250 -0.02728 29 1PY -0.00940 -0.00113 -0.08134 0.06263 0.22351 30 1PZ -0.00926 0.04042 0.03057 0.04870 0.16021 31 13 H 1S 0.04567 -0.37577 0.03804 -0.00204 -0.33219 32 14 H 1S -0.03040 0.34819 0.03825 -0.04436 -0.36871 33 15 C 1S -0.00139 -0.00001 0.00000 0.00000 -0.04974 34 1PX 0.00284 0.00000 0.00000 0.00000 0.01221 35 1PY 0.00000 -0.00201 0.00696 -0.01032 -0.00001 36 1PZ -0.00986 -0.00002 0.00000 0.00000 -0.06535 37 16 H 1S -0.00001 0.00000 0.00000 0.00000 0.02189 38 17 H 1S 0.01013 0.00003 0.00000 0.00000 0.11560 39 18 O 1S -0.00250 -0.00061 0.00008 -0.00118 -0.00568 40 1PX -0.00142 0.00257 0.00689 -0.00432 -0.00037 41 1PY 0.00718 -0.00157 0.00928 -0.00590 0.00811 42 1PZ 0.00175 -0.00251 0.00394 0.00952 0.01421 43 19 O 1S -0.00250 0.00061 -0.00008 0.00118 -0.00568 44 1PX -0.00142 -0.00256 -0.00689 0.00432 -0.00036 45 1PY -0.00718 -0.00157 0.00928 -0.00590 -0.00812 46 1PZ 0.00175 0.00251 -0.00395 -0.00952 0.01422 47 20 C 1S -0.00347 -0.02506 0.00927 -0.01055 -0.01078 48 1PX -0.00797 -0.01569 -0.03356 -0.02416 -0.01581 49 1PY -0.01124 -0.01597 -0.05425 0.04838 -0.00814 50 1PZ 0.02481 -0.00245 -0.03879 -0.03506 0.02588 51 21 H 1S 0.02357 0.01913 -0.01116 -0.03473 0.02313 52 22 C 1S -0.00347 0.02505 -0.00927 0.01055 -0.01080 53 1PX -0.00797 0.01569 0.03355 0.02416 -0.01584 54 1PY 0.01124 -0.01596 -0.05424 0.04838 0.00818 55 1PZ 0.02480 0.00245 0.03880 0.03505 0.02590 56 23 H 1S 0.02357 -0.01913 0.01116 0.03473 0.02316 56 V Eigenvalues -- 0.23427 1 1 C 1S -0.01916 2 1PX -0.02026 3 1PY -0.03266 4 1PZ -0.00953 5 2 C 1S 0.01911 6 1PX 0.02025 7 1PY -0.03271 8 1PZ 0.00958 9 3 C 1S 0.01807 10 1PX 0.00557 11 1PY 0.03951 12 1PZ -0.06055 13 4 C 1S -0.01818 14 1PX -0.00553 15 1PY 0.03961 16 1PZ 0.06031 17 5 H 1S 0.00481 18 6 H 1S -0.00473 19 7 H 1S -0.03244 20 8 H 1S 0.03258 21 9 C 1S -0.40445 22 1PX 0.03203 23 1PY 0.06394 24 1PZ -0.22855 25 10 H 1S 0.38029 26 11 H 1S 0.35192 27 12 C 1S 0.40526 28 1PX -0.03209 29 1PY 0.06448 30 1PZ 0.22889 31 13 H 1S -0.35264 32 14 H 1S -0.38111 33 15 C 1S -0.00004 34 1PX 0.00001 35 1PY 0.01165 36 1PZ -0.00006 37 16 H 1S 0.00002 38 17 H 1S 0.00009 39 18 O 1S -0.00202 40 1PX 0.00362 41 1PY 0.00710 42 1PZ 0.00664 43 19 O 1S 0.00201 44 1PX -0.00362 45 1PY 0.00708 46 1PZ -0.00661 47 20 C 1S -0.00371 48 1PX -0.01592 49 1PY -0.01637 50 1PZ 0.01083 51 21 H 1S 0.01325 52 22 C 1S 0.00369 53 1PX 0.01588 54 1PY -0.01635 55 1PZ -0.01077 56 23 H 1S -0.01320 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12000 2 1PX 0.03872 1.02951 3 1PY -0.05291 -0.02912 1.01269 4 1PZ -0.02524 -0.00443 0.01919 1.01031 5 2 C 1S 0.32005 0.00488 0.50780 -0.00490 1.12000 6 1PX 0.00484 0.29686 0.02270 0.33615 0.03873 7 1PY -0.50780 -0.02268 -0.61109 0.00918 0.05290 8 1PZ -0.00479 0.33615 -0.00889 0.80423 -0.02525 9 3 C 1S -0.00242 0.00689 -0.00586 -0.00237 0.22520 10 1PX -0.00001 0.00479 -0.02146 -0.00794 0.38221 11 1PY 0.00940 0.01075 0.01416 -0.00771 -0.19255 12 1PZ 0.00116 -0.02146 0.01064 -0.02956 -0.19452 13 4 C 1S 0.22520 -0.34945 -0.17962 0.17951 -0.00242 14 1PX 0.38222 -0.42399 -0.28940 0.29556 -0.00002 15 1PY 0.19248 -0.24897 -0.06274 0.12767 -0.00940 16 1PZ -0.19456 0.29914 0.14744 0.01140 0.00116 17 5 H 1S 0.58455 0.57051 -0.46556 -0.28135 -0.01639 18 6 H 1S -0.01639 0.00234 -0.02193 -0.00021 0.58455 19 7 H 1S 0.03703 -0.00111 0.04602 -0.00056 -0.01034 20 8 H 1S -0.01034 0.01140 0.00278 -0.00547 0.03703 21 9 C 1S -0.00287 0.00020 -0.00070 -0.00109 -0.01476 22 1PX -0.01217 0.01969 0.01379 0.01598 -0.00046 23 1PY 0.00004 -0.00412 0.00493 0.00394 -0.01005 24 1PZ 0.00256 -0.02544 -0.00542 -0.02039 0.01035 25 10 H 1S 0.03715 -0.04872 -0.02408 0.01372 0.00564 26 11 H 1S -0.00608 0.00777 0.00546 -0.00761 0.00302 27 12 C 1S -0.01476 -0.01107 -0.00237 -0.04905 -0.00287 28 1PX -0.00046 -0.00975 0.00154 -0.01742 -0.01217 29 1PY 0.01005 -0.02661 -0.00863 -0.02197 -0.00004 30 1PZ 0.01034 0.03500 0.00657 0.08247 0.00256 31 13 H 1S 0.00302 -0.00371 -0.00010 -0.00021 -0.00608 32 14 H 1S 0.00564 0.01045 0.00236 0.02657 0.03715 33 15 C 1S -0.00020 0.00265 0.00099 0.00174 -0.00020 34 1PX -0.00389 0.00829 0.00290 0.00222 -0.00389 35 1PY 0.00878 -0.01358 -0.00563 0.01088 -0.00878 36 1PZ 0.00154 -0.00615 -0.00176 -0.00401 0.00155 37 16 H 1S 0.00607 -0.00987 -0.00380 -0.00056 0.00607 38 17 H 1S 0.00088 -0.00085 -0.00067 0.00103 0.00088 39 18 O 1S -0.00160 0.00072 0.00140 -0.00725 0.01290 40 1PX 0.00889 -0.02227 -0.00021 -0.02907 0.03844 41 1PY -0.00227 0.00438 -0.00010 0.00854 -0.01224 42 1PZ -0.00390 0.00095 0.00233 -0.01024 -0.00433 43 19 O 1S 0.01290 -0.02086 -0.00776 0.00459 -0.00160 44 1PX 0.03844 -0.04979 -0.02564 0.02533 0.00889 45 1PY 0.01224 -0.02118 -0.00930 0.00431 0.00227 46 1PZ -0.00432 0.00929 0.00099 0.00813 -0.00390 47 20 C 1S -0.01459 0.03469 -0.00256 0.04791 -0.01466 48 1PX -0.00849 0.02979 -0.00179 0.04500 0.01248 49 1PY 0.00812 0.00522 -0.00731 0.03840 -0.01048 50 1PZ -0.00477 0.02366 -0.00686 0.04893 -0.01068 51 21 H 1S 0.00203 -0.00362 0.00225 -0.00742 0.00148 52 22 C 1S -0.01466 0.02041 0.00843 -0.00773 -0.01459 53 1PX 0.01248 -0.03025 -0.00113 -0.02454 -0.00849 54 1PY 0.01048 -0.02337 -0.00182 0.00424 -0.00812 55 1PZ -0.01068 0.02802 0.00628 -0.01200 -0.00477 56 23 H 1S 0.00147 0.00247 -0.00047 0.01021 0.00203 6 7 8 9 10 6 1PX 1.02951 7 1PY 0.02912 1.01268 8 1PZ -0.00444 -0.01919 1.01032 9 3 C 1S -0.34944 0.17968 0.17947 1.09983 10 1PX -0.42394 0.28948 0.29549 -0.00684 0.96240 11 1PY 0.24907 -0.06284 -0.12768 0.05661 0.00948 12 1PZ 0.29909 -0.14745 0.01146 0.00098 0.00029 13 4 C 1S 0.00689 0.00586 -0.00237 -0.03707 -0.00431 14 1PX 0.00479 0.02145 -0.00794 -0.00432 -0.05058 15 1PY -0.01075 0.01415 0.00770 -0.02025 -0.00595 16 1PZ -0.02145 -0.01065 -0.02956 -0.00377 0.00265 17 5 H 1S 0.00235 0.02193 -0.00021 0.04294 0.06609 18 6 H 1S 0.57054 0.46546 -0.28146 -0.01980 -0.02617 19 7 H 1S 0.01140 -0.00278 -0.00547 0.53546 0.02434 20 8 H 1S -0.00111 -0.04602 -0.00055 0.01539 0.00163 21 9 C 1S -0.01107 0.00236 -0.04905 -0.00003 -0.00033 22 1PX -0.00975 -0.00154 -0.01742 -0.00031 0.00050 23 1PY 0.02661 -0.00863 0.02199 -0.00261 0.00198 24 1PZ 0.03500 -0.00655 0.08246 0.00413 0.00082 25 10 H 1S 0.01045 -0.00235 0.02657 0.01750 -0.00133 26 11 H 1S -0.00371 0.00010 -0.00021 0.01809 -0.00386 27 12 C 1S 0.00020 0.00070 -0.00109 0.19718 -0.03172 28 1PX 0.01968 -0.01379 0.01598 0.02657 0.08477 29 1PY 0.00412 0.00493 -0.00394 0.13337 -0.02002 30 1PZ -0.02544 0.00541 -0.02039 -0.41753 0.05771 31 13 H 1S 0.00777 -0.00547 -0.00761 -0.00626 0.01387 32 14 H 1S -0.04872 0.02409 0.01372 -0.00415 -0.01159 33 15 C 1S 0.00265 -0.00099 0.00174 0.00879 -0.01835 34 1PX 0.00829 -0.00290 0.00222 0.01093 -0.01897 35 1PY 0.01358 -0.00564 -0.01088 0.00832 -0.02556 36 1PZ -0.00616 0.00176 -0.00401 -0.01226 0.02127 37 16 H 1S -0.00987 0.00380 -0.00056 -0.00630 0.00859 38 17 H 1S -0.00085 0.00067 0.00103 0.00668 -0.00887 39 18 O 1S -0.02086 0.00776 0.00459 0.00006 0.00817 40 1PX -0.04979 0.02565 0.02533 -0.04828 0.06062 41 1PY 0.02118 -0.00931 -0.00431 -0.00567 -0.01562 42 1PZ 0.00930 -0.00100 0.00812 -0.05642 0.06136 43 19 O 1S 0.00072 -0.00141 -0.00725 0.00211 -0.00548 44 1PX -0.02227 0.00021 -0.02908 0.00744 -0.01629 45 1PY -0.00438 -0.00011 -0.00854 0.00310 -0.00974 46 1PZ 0.00095 -0.00233 -0.01024 -0.00853 0.00910 47 20 C 1S 0.02041 -0.00844 -0.00773 0.20823 -0.36468 48 1PX -0.03024 0.00113 -0.02454 0.30777 -0.37647 49 1PY 0.02337 -0.00182 -0.00423 0.13929 -0.22886 50 1PZ 0.02802 -0.00629 -0.01200 0.24706 -0.37331 51 21 H 1S 0.00247 0.00048 0.01021 -0.02366 0.03723 52 22 C 1S 0.03470 0.00257 0.04791 -0.00741 0.01258 53 1PX 0.02979 0.00180 0.04499 0.00207 -0.00537 54 1PY -0.00521 -0.00732 -0.03840 -0.01013 0.02647 55 1PZ 0.02366 0.00687 0.04894 -0.00510 0.01075 56 23 H 1S -0.00362 -0.00225 -0.00741 0.02218 -0.03761 11 12 13 14 15 11 1PY 1.07546 12 1PZ -0.00619 0.98444 13 4 C 1S 0.02025 -0.00378 1.09983 14 1PX 0.00596 0.00265 -0.00684 0.96241 15 1PY 0.00082 -0.00197 -0.05661 -0.00947 1.07546 16 1PZ 0.00196 -0.05951 0.00099 0.00029 0.00617 17 5 H 1S -0.03376 -0.03483 -0.01980 -0.02617 -0.01024 18 6 H 1S 0.01024 0.01550 0.04294 0.06609 0.03375 19 7 H 1S 0.82347 -0.01055 0.01539 0.00163 0.00719 20 8 H 1S -0.00719 0.00139 0.53546 0.02428 -0.82347 21 9 C 1S 0.00890 0.00314 0.19718 -0.03171 0.15926 22 1PX -0.00070 -0.00116 0.02657 0.08478 0.01703 23 1PY 0.01855 -0.02326 -0.13346 0.02003 -0.01090 24 1PZ 0.01146 0.00715 -0.41750 0.05770 -0.26576 25 10 H 1S -0.01157 0.03355 -0.00415 -0.01159 -0.00382 26 11 H 1S -0.01190 0.03300 -0.00626 0.01387 -0.00456 27 12 C 1S -0.15917 0.39431 -0.00002 -0.00033 -0.00890 28 1PX -0.01702 0.05171 -0.00032 0.00050 0.00070 29 1PY -0.01078 0.25550 0.00261 -0.00198 0.01855 30 1PZ 0.26561 -0.64941 0.00413 0.00082 -0.01146 31 13 H 1S 0.00456 -0.00340 0.01808 -0.00386 0.01190 32 14 H 1S 0.00382 -0.00379 0.01750 -0.00133 0.01158 33 15 C 1S -0.00514 -0.01028 0.00879 -0.01834 0.00514 34 1PX -0.00600 -0.01100 0.01093 -0.01896 0.00599 35 1PY 0.00229 -0.00231 -0.00832 0.02556 0.00230 36 1PZ 0.00586 0.01049 -0.01226 0.02126 -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 -0.01003 -0.01150 0.00211 -0.00548 0.00066 40 1PX 0.01961 0.03065 0.00744 -0.01628 0.00771 41 1PY 0.00218 0.01264 -0.00310 0.00973 -0.00364 42 1PZ 0.03612 0.05215 -0.00853 0.00910 -0.00941 43 19 O 1S -0.00066 -0.00118 0.00006 0.00816 0.01003 44 1PX -0.00772 -0.00976 -0.04828 0.06062 -0.01961 45 1PY -0.00364 -0.00500 0.00567 0.01562 0.00218 46 1PZ 0.00941 0.00854 -0.05642 0.06137 -0.03612 47 20 C 1S -0.15959 -0.22209 -0.00741 0.01258 -0.01817 48 1PX -0.20808 -0.31498 0.00206 -0.00536 0.01238 49 1PY -0.00725 -0.14069 0.01013 -0.02647 0.02789 50 1PZ -0.14658 -0.14698 -0.00510 0.01075 0.00505 51 21 H 1S 0.01496 0.01860 0.02218 -0.03761 0.01537 52 22 C 1S 0.01817 0.00496 0.20822 -0.36466 0.15957 53 1PX -0.01239 -0.00417 0.30775 -0.37641 0.20803 54 1PY 0.02789 0.02251 -0.13926 0.22881 -0.00722 55 1PZ -0.00505 0.00396 0.24711 -0.37336 0.14659 56 23 H 1S -0.01537 -0.02276 -0.02366 0.03723 -0.01496 16 17 18 19 20 16 1PZ 0.98444 17 5 H 1S 0.01550 0.85345 18 6 H 1S -0.03484 -0.00689 0.85345 19 7 H 1S 0.00139 -0.01185 -0.01149 0.86011 20 8 H 1S -0.01036 -0.01150 -0.01185 0.00532 0.86011 21 9 C 1S 0.39427 0.01851 0.00681 0.03331 -0.01104 22 1PX 0.05171 0.00307 -0.00116 0.00005 -0.00102 23 1PY -0.25564 -0.01029 0.00328 0.05815 -0.00279 24 1PZ -0.64929 -0.03684 -0.00490 -0.00449 0.01201 25 10 H 1S -0.00379 -0.00664 0.00644 -0.00483 -0.00049 26 11 H 1S -0.00340 0.00551 0.00091 -0.00506 -0.00273 27 12 C 1S 0.00314 0.00681 0.01851 -0.01104 0.03331 28 1PX -0.00116 -0.00116 0.00307 -0.00102 0.00005 29 1PY 0.02326 -0.00328 0.01028 0.00279 -0.05815 30 1PZ 0.00715 -0.00490 -0.03685 0.01201 -0.00448 31 13 H 1S 0.03300 0.00091 0.00551 -0.00273 -0.00506 32 14 H 1S 0.03355 0.00644 -0.00664 -0.00049 -0.00483 33 15 C 1S -0.01028 0.00076 0.00077 -0.00323 -0.00323 34 1PX -0.01100 0.00110 0.00110 -0.00224 -0.00224 35 1PY 0.00231 -0.00645 0.00645 0.00594 -0.00595 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 0.00016 0.00016 39 18 O 1S -0.00118 0.00350 -0.00370 -0.00230 0.00268 40 1PX -0.00976 0.00541 -0.01193 -0.00555 -0.00665 41 1PY 0.00500 -0.00254 0.00426 0.00011 0.00684 42 1PZ 0.00854 -0.00024 -0.00456 0.00637 0.00603 43 19 O 1S -0.01150 -0.00370 0.00350 0.00268 -0.00230 44 1PX 0.03066 -0.01193 0.00541 -0.00665 -0.00555 45 1PY -0.01264 -0.00426 0.00254 -0.00684 -0.00011 46 1PZ 0.05217 -0.00456 -0.00024 0.00603 0.00637 47 20 C 1S 0.00497 0.00351 0.02437 -0.00839 0.03692 48 1PX -0.00417 0.00779 0.02190 -0.02219 0.00140 49 1PY -0.02252 -0.00488 0.01368 0.01115 -0.05762 50 1PZ 0.00396 -0.00090 0.02649 -0.00197 0.00178 51 21 H 1S -0.02277 0.00296 0.00143 -0.00225 -0.00704 52 22 C 1S -0.22214 0.02437 0.00351 0.03692 -0.00839 53 1PX -0.31502 0.02190 0.00779 0.00140 -0.02219 54 1PY 0.14069 -0.01368 0.00488 0.05762 -0.01115 55 1PZ -0.14707 0.02649 -0.00090 0.00177 -0.00197 56 23 H 1S 0.01860 0.00143 0.00296 -0.00704 -0.00225 21 22 23 24 25 21 9 C 1S 1.09258 22 1PX -0.00586 1.14960 23 1PY -0.02460 0.00249 1.00039 24 1PZ 0.04291 0.00721 -0.03346 1.01408 25 10 H 1S 0.51230 -0.71693 -0.27985 0.33706 0.85913 26 11 H 1S 0.51291 0.66750 -0.27730 0.43204 0.01767 27 12 C 1S 0.20383 0.00200 0.43997 -0.02363 -0.00864 28 1PX 0.00195 0.06395 -0.00148 -0.00486 0.00654 29 1PY -0.43997 0.00139 -0.74770 0.00397 0.00770 30 1PZ -0.02354 -0.00486 -0.00380 0.09918 0.00887 31 13 H 1S -0.00526 -0.00694 -0.00698 0.00403 0.03972 32 14 H 1S -0.00864 0.00654 -0.00770 0.00888 -0.02289 33 15 C 1S -0.00890 0.01288 0.00273 -0.00722 0.00116 34 1PX 0.00036 -0.00139 0.00081 -0.00673 0.00880 35 1PY -0.00370 0.00254 0.00276 0.00697 -0.00476 36 1PZ -0.01441 0.01886 0.00776 -0.00786 0.00358 37 16 H 1S 0.00336 -0.00627 0.00082 0.00371 0.00200 38 17 H 1S -0.00135 -0.00740 0.00217 0.00063 0.02953 39 18 O 1S 0.00008 0.00090 -0.00106 -0.00149 -0.00032 40 1PX 0.00285 0.00260 0.00089 -0.00481 -0.00373 41 1PY -0.00101 -0.00110 0.00217 0.00439 0.00177 42 1PZ 0.00554 -0.00390 0.00160 -0.00244 -0.00108 43 19 O 1S -0.00720 0.00571 0.00384 0.00579 0.00217 44 1PX -0.01748 0.00300 0.00855 0.01520 0.00878 45 1PY -0.00816 0.00257 0.00508 0.01307 -0.00494 46 1PZ -0.00616 0.00201 0.00154 -0.01217 0.01510 47 20 C 1S -0.01767 -0.00315 -0.00574 0.01846 0.00560 48 1PX -0.01109 -0.00181 -0.01161 0.00894 0.00355 49 1PY 0.00490 0.00243 -0.00489 -0.00649 0.00058 50 1PZ -0.01062 -0.00460 -0.00279 0.01011 0.00500 51 21 H 1S 0.00845 -0.00054 0.00297 -0.00622 0.00205 52 22 C 1S 0.00052 0.01429 -0.00209 -0.00258 -0.00985 53 1PX -0.00776 0.02078 0.00432 0.02751 -0.01470 54 1PY -0.00107 -0.01173 0.00678 -0.00263 0.00583 55 1PZ -0.00275 -0.00088 0.00732 0.00454 -0.00776 56 23 H 1S 0.03049 -0.00175 -0.01628 -0.05368 0.00824 26 27 28 29 30 26 11 H 1S 0.86613 27 12 C 1S -0.00526 1.09258 28 1PX -0.00694 -0.00586 1.14961 29 1PY 0.00699 0.02461 -0.00251 1.00040 30 1PZ 0.00403 0.04291 0.00721 0.03347 1.01406 31 13 H 1S -0.02323 0.51291 0.66755 0.27731 0.43196 32 14 H 1S 0.03972 0.51230 -0.71689 0.28000 0.33702 33 15 C 1S 0.00505 -0.00890 0.01288 -0.00273 -0.00722 34 1PX 0.00243 0.00036 -0.00139 -0.00081 -0.00673 35 1PY 0.00016 0.00370 -0.00254 0.00276 -0.00697 36 1PZ 0.00261 -0.01440 0.01885 -0.00776 -0.00786 37 16 H 1S -0.00256 0.00336 -0.00627 -0.00082 0.00371 38 17 H 1S 0.00170 -0.00135 -0.00740 -0.00217 0.00063 39 18 O 1S -0.00003 -0.00720 0.00571 -0.00384 0.00579 40 1PX 0.00203 -0.01749 0.00300 -0.00855 0.01520 41 1PY -0.00128 0.00817 -0.00257 0.00508 -0.01308 42 1PZ -0.00203 -0.00617 0.00201 -0.00154 -0.01217 43 19 O 1S 0.00366 0.00008 0.00090 0.00106 -0.00149 44 1PX 0.00413 0.00285 0.00260 -0.00089 -0.00481 45 1PY 0.00568 0.00101 0.00110 0.00217 -0.00439 46 1PZ -0.00320 0.00554 -0.00390 -0.00159 -0.00244 47 20 C 1S 0.00338 0.00052 0.01429 0.00209 -0.00258 48 1PX 0.00105 -0.00776 0.02078 -0.00432 0.02752 49 1PY -0.00104 0.00107 0.01173 0.00678 0.00263 50 1PZ 0.00139 -0.00275 -0.00088 -0.00732 0.00453 51 21 H 1S 0.00327 0.03048 -0.00175 0.01626 -0.05368 52 22 C 1S 0.03585 -0.01767 -0.00315 0.00574 0.01845 53 1PX 0.04603 -0.01109 -0.00180 0.01161 0.00894 54 1PY -0.01887 -0.00490 -0.00243 -0.00488 0.00649 55 1PZ 0.03340 -0.01062 -0.00460 0.00279 0.01011 56 23 H 1S -0.01336 0.00845 -0.00055 -0.00297 -0.00622 31 32 33 34 35 31 13 H 1S 0.86613 32 14 H 1S 0.01766 0.85913 33 15 C 1S 0.00505 0.00116 1.11959 34 1PX 0.00243 0.00879 -0.10229 0.97718 35 1PY -0.00015 0.00476 0.00000 -0.00001 0.68493 36 1PZ 0.00261 0.00358 0.09382 0.10552 0.00000 37 16 H 1S -0.00256 0.00200 0.55523 -0.76405 0.00003 38 17 H 1S 0.00170 0.02951 0.56228 0.16470 0.00001 39 18 O 1S 0.00366 0.00217 0.06678 0.11946 0.24954 40 1PX 0.00413 0.00879 -0.14249 -0.02619 -0.26706 41 1PY -0.00568 0.00494 -0.34605 -0.38226 -0.44642 42 1PZ -0.00320 0.01511 0.14016 0.13908 0.32225 43 19 O 1S -0.00003 -0.00032 0.06677 0.11944 -0.24955 44 1PX 0.00204 -0.00373 -0.14246 -0.02614 0.26703 45 1PY 0.00128 -0.00177 0.34607 0.38223 -0.44648 46 1PZ -0.00203 -0.00108 0.14015 0.13905 -0.32227 47 20 C 1S 0.03585 -0.00985 0.01530 -0.00691 0.04063 48 1PX 0.04603 -0.01470 -0.03949 0.01294 0.05151 49 1PY 0.01888 -0.00583 0.05105 0.02343 -0.03315 50 1PZ 0.03340 -0.00776 0.01479 -0.01426 -0.05033 51 21 H 1S -0.01335 0.00824 0.03631 0.03540 0.06598 52 22 C 1S 0.00338 0.00560 0.01530 -0.00691 -0.04064 53 1PX 0.00105 0.00355 -0.03949 0.01293 -0.05151 54 1PY 0.00104 -0.00058 -0.05105 -0.02344 -0.03314 55 1PZ 0.00139 0.00500 0.01479 -0.01425 0.05033 56 23 H 1S 0.00327 0.00205 0.03632 0.03540 -0.06600 36 37 38 39 40 36 1PZ 0.98879 37 16 H 1S -0.25054 0.86782 38 17 H 1S 0.78366 -0.05581 0.88860 39 18 O 1S -0.10810 -0.00557 0.00896 1.85785 40 1PX 0.12673 0.02126 -0.04593 -0.10665 1.41750 41 1PY 0.34676 0.04594 0.03254 0.24140 0.00223 42 1PZ -0.01766 0.05329 -0.08897 -0.00892 0.28167 43 19 O 1S -0.10809 -0.00557 0.00897 0.02684 -0.03345 44 1PX 0.12670 0.02125 -0.04593 -0.03345 -0.03768 45 1PY -0.34676 -0.04594 -0.03253 -0.00760 -0.01437 46 1PZ -0.01765 0.05329 -0.08897 0.04538 -0.00423 47 20 C 1S -0.00199 0.03824 0.01163 0.07606 0.34392 48 1PX -0.00145 -0.05737 -0.02984 -0.24953 -0.54789 49 1PY -0.03110 0.01240 -0.00073 0.07988 0.21309 50 1PZ 0.00257 0.03959 0.01022 0.13708 0.37179 51 21 H 1S -0.02695 0.00233 -0.00881 -0.01059 0.01572 52 22 C 1S -0.00199 0.03824 0.01163 0.01239 0.00237 53 1PX -0.00144 -0.05738 -0.02984 0.02836 -0.03289 54 1PY 0.03110 -0.01240 0.00074 0.03706 -0.03631 55 1PZ 0.00256 0.03958 0.01022 -0.02003 0.00904 56 23 H 1S -0.02696 0.00233 -0.00880 0.01649 0.03079 41 42 43 44 45 41 1PY 1.42861 42 1PZ 0.12209 1.78287 43 19 O 1S 0.00761 0.04538 1.85785 44 1PX 0.01439 -0.00422 -0.10668 1.41746 45 1PY 0.16639 0.02615 -0.24139 -0.00223 1.42861 46 1PZ -0.02616 0.01854 -0.00893 0.28164 -0.12213 47 20 C 1S -0.12995 -0.12649 0.01238 0.00237 -0.06516 48 1PX 0.26586 0.31127 0.02836 -0.03288 0.02205 49 1PY 0.07995 -0.06248 -0.03706 0.03631 0.06037 50 1PZ -0.13874 -0.02591 -0.02002 0.00903 -0.01552 51 21 H 1S 0.04108 0.05057 0.01648 0.03078 0.02385 52 22 C 1S 0.06516 -0.00151 0.07606 0.34394 0.12992 53 1PX -0.02205 0.03872 -0.24955 -0.54798 -0.26582 54 1PY 0.06037 0.03962 -0.07986 -0.21303 0.08000 55 1PZ 0.01551 -0.02268 0.13706 0.37178 0.13868 56 23 H 1S -0.02386 0.00160 -0.01059 0.01571 -0.04108 46 47 48 49 50 46 1PZ 1.78290 47 20 C 1S -0.00150 1.12717 48 1PX 0.03873 0.07927 0.80612 49 1PY -0.03964 -0.01051 0.05584 0.96570 50 1PZ -0.02269 -0.08141 0.08755 -0.06030 0.99838 51 21 H 1S 0.00161 0.55324 -0.03087 0.33016 -0.73438 52 22 C 1S -0.12647 0.21300 0.00366 -0.43927 0.01582 53 1PX 0.31124 0.00367 0.11225 -0.00695 -0.01405 54 1PY 0.06243 0.43928 0.00692 -0.71659 -0.01547 55 1PZ -0.02586 0.01576 -0.01405 0.01558 0.09519 56 23 H 1S 0.05056 -0.02612 0.01572 0.02198 -0.01330 51 52 53 54 55 51 21 H 1S 0.86224 52 22 C 1S -0.02612 1.12717 53 1PX 0.01572 0.07928 0.80610 54 1PY -0.02198 0.01049 -0.05583 0.96572 55 1PZ -0.01329 -0.08141 0.08754 0.06030 0.99839 56 23 H 1S -0.00808 0.55324 -0.03081 -0.33026 -0.73434 56 56 23 H 1S 0.86224 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12000 2 1PX 0.00000 1.02951 3 1PY 0.00000 0.00000 1.01269 4 1PZ 0.00000 0.00000 0.00000 1.01031 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12000 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 1.02951 7 1PY 0.00000 1.01268 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 0.96240 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 1.00039 24 1PZ 0.00000 0.00000 0.00000 1.01408 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85913 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 0.86613 27 12 C 1S 0.00000 1.09258 28 1PX 0.00000 0.00000 1.14961 29 1PY 0.00000 0.00000 0.00000 1.00040 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01406 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 0.86613 32 14 H 1S 0.00000 0.85913 33 15 C 1S 0.00000 0.00000 1.11959 34 1PX 0.00000 0.00000 0.00000 0.97718 35 1PY 0.00000 0.00000 0.00000 0.00000 0.68493 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 0.98879 37 16 H 1S 0.00000 0.86782 38 17 H 1S 0.00000 0.00000 0.88860 39 18 O 1S 0.00000 0.00000 0.00000 1.85785 40 1PX 0.00000 0.00000 0.00000 0.00000 1.41750 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 1.42861 42 1PZ 0.00000 1.78287 43 19 O 1S 0.00000 0.00000 1.85785 44 1PX 0.00000 0.00000 0.00000 1.41746 45 1PY 0.00000 0.00000 0.00000 0.00000 1.42861 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 1.78290 47 20 C 1S 0.00000 1.12717 48 1PX 0.00000 0.00000 0.80612 49 1PY 0.00000 0.00000 0.00000 0.96570 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.99838 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 1.12717 53 1PX 0.00000 0.00000 0.80610 54 1PY 0.00000 0.00000 0.00000 0.96572 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.99839 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 1.12000 2 1PX 1.02951 3 1PY 1.01269 4 1PZ 1.01031 5 2 C 1S 1.12000 6 1PX 1.02951 7 1PY 1.01268 8 1PZ 1.01032 9 3 C 1S 1.09983 10 1PX 0.96240 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 1.00039 24 1PZ 1.01408 25 10 H 1S 0.85913 26 11 H 1S 0.86613 27 12 C 1S 1.09258 28 1PX 1.14961 29 1PY 1.00040 30 1PZ 1.01406 31 13 H 1S 0.86613 32 14 H 1S 0.85913 33 15 C 1S 1.11959 34 1PX 0.97718 35 1PY 0.68493 36 1PZ 0.98879 37 16 H 1S 0.86782 38 17 H 1S 0.88860 39 18 O 1S 1.85785 40 1PX 1.41750 41 1PY 1.42861 42 1PZ 1.78287 43 19 O 1S 1.85785 44 1PX 1.41746 45 1PY 1.42861 46 1PZ 1.78290 47 20 C 1S 1.12717 48 1PX 0.80612 49 1PY 0.96570 50 1PZ 0.99838 51 21 H 1S 0.86224 52 22 C 1S 1.12717 53 1PX 0.80610 54 1PY 0.96572 55 1PZ 0.99839 56 23 H 1S 0.86224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172517 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172517 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122130 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853452 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853452 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 0.860107 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860106 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.256648 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859133 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866132 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256643 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 0.866133 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859129 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.770492 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867821 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.888597 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.486828 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 6.486820 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.897363 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.862244 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.897367 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862240 Mulliken charges: 1 1 C -0.172517 2 C -0.172517 3 C -0.122129 4 C -0.122130 5 H 0.146548 6 H 0.146548 7 H 0.139893 8 H 0.139894 9 C -0.256648 10 H 0.140867 11 H 0.133868 12 C -0.256643 13 H 0.133867 14 H 0.140871 15 C 0.229508 16 H 0.132179 17 H 0.111403 18 O -0.486828 19 O -0.486820 20 C 0.102637 21 H 0.137756 22 C 0.102633 23 H 0.137760 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025969 2 C -0.025969 3 C 0.017763 4 C 0.017764 9 C 0.018088 12 C 0.018095 15 C 0.473090 18 O -0.486828 19 O -0.486820 20 C 0.240393 22 C 0.240393 APT charges: 1 1 C -0.194429 2 C -0.194426 3 C -0.125193 4 C -0.125194 5 H 0.168842 6 H 0.168842 7 H 0.124176 8 H 0.124177 9 C -0.254579 10 H 0.132291 11 H 0.127457 12 C -0.254573 13 H 0.127455 14 H 0.132298 15 C 0.477919 16 H 0.104487 17 H 0.041652 18 O -0.647348 19 O -0.647351 20 C 0.263347 21 H 0.093379 22 C 0.263354 23 H 0.093386 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025587 2 C -0.025584 3 C -0.001016 4 C -0.001018 9 C 0.005169 12 C 0.005179 15 C 0.624058 18 O -0.647348 19 O -0.647351 20 C 0.356726 22 C 0.356740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6026 Y= 0.0000 Z= 0.4168 Tot= 1.6559 N-N= 3.891837388337D+02 E-N=-7.019200230125D+02 KE=-3.769926552616D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.162300 -1.094384 2 O -1.105332 -1.059295 3 O -1.046889 -0.881977 4 O -0.970670 -0.983704 5 O -0.959422 -0.976146 6 O -0.949860 -0.960489 7 O -0.859096 -0.813288 8 O -0.807114 -0.777685 9 O -0.773788 -0.781786 10 O -0.761330 -0.785870 11 O -0.665047 -0.657091 12 O -0.649703 -0.635271 13 O -0.636102 -0.623934 14 O -0.615201 -0.556230 15 O -0.565825 -0.554735 16 O -0.562438 -0.550339 17 O -0.556124 -0.522033 18 O -0.518247 -0.488706 19 O -0.517993 -0.521233 20 O -0.502824 -0.525086 21 O -0.492145 -0.458988 22 O -0.487831 -0.515557 23 O -0.470410 -0.350194 24 O -0.469503 -0.462510 25 O -0.436435 -0.439619 26 O -0.414185 -0.436412 27 O -0.413795 -0.433898 28 O -0.381312 -0.379813 29 O -0.380620 -0.322373 30 O -0.356227 -0.300987 31 V 0.028516 -0.286043 32 V 0.059974 -0.202105 33 V 0.080320 -0.165536 34 V 0.111042 -0.172477 35 V 0.121939 -0.226925 36 V 0.125409 -0.213466 37 V 0.134072 -0.204822 38 V 0.139380 -0.229787 39 V 0.144760 -0.210305 40 V 0.146748 -0.197064 41 V 0.154360 -0.242787 42 V 0.165573 -0.116648 43 V 0.174535 -0.234503 44 V 0.186138 -0.276616 45 V 0.192484 -0.271124 46 V 0.196053 -0.250021 47 V 0.202050 -0.273097 48 V 0.202888 -0.250392 49 V 0.205076 -0.251843 50 V 0.209085 -0.272230 51 V 0.221507 -0.255644 52 V 0.222236 -0.252639 53 V 0.223383 -0.246666 54 V 0.224586 -0.216148 55 V 0.233828 -0.269814 56 V 0.234271 -0.279188 Total kinetic energy from orbitals=-3.769926552616D+01 Exact polarizability: 71.188 0.000 75.883 -6.265 -0.002 53.324 Approx polarizability: 51.220 0.000 61.836 -7.416 -0.002 38.401 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 --- -3.1761 -2.8123 -2.6437 -0.0025 0.1340 0.1591 Low frequencies --- 103.9697 156.1559 226.4780 Diagonal vibrational polarizability: 13.9690833 5.5471161 18.8272557 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 -- 103.9697 156.1559 226.4780 Red. masses -- 5.0745 2.3788 4.3515 Frc consts -- 0.0323 0.0342 0.1315 IR Inten -- 0.1644 15.2472 7.4724 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 -0.13 0.26 0.03 -0.05 -0.01 -0.01 0.29 0.01 0.27 11 1 -0.14 0.10 0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 12 6 0.08 0.14 -0.04 -0.05 0.00 0.00 0.21 0.00 0.12 13 1 0.14 0.10 -0.10 -0.05 0.00 0.01 0.32 0.00 -0.03 14 1 0.13 0.26 -0.03 -0.05 0.01 -0.01 0.29 -0.01 0.27 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 0.11 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 -- 230.7663 332.7098 349.4442 Red. masses -- 1.8276 4.4813 2.8151 Frc consts -- 0.0573 0.2923 0.2025 IR Inten -- 0.2262 0.6234 2.4497 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 0.37 -0.18 0.24 -0.09 -0.01 -0.08 0.18 0.00 0.05 11 1 0.40 0.22 -0.16 -0.10 -0.07 0.11 0.20 0.00 -0.19 12 6 -0.17 0.01 -0.02 0.02 -0.05 -0.01 0.12 0.00 -0.07 13 1 -0.40 0.22 0.16 0.10 -0.07 -0.11 0.20 0.00 -0.19 14 1 -0.37 -0.18 -0.24 0.09 -0.01 0.08 0.18 0.00 0.05 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 -- 371.7578 457.1724 534.4570 Red. masses -- 3.4003 4.1078 3.2027 Frc consts -- 0.2769 0.5058 0.5390 IR Inten -- 0.6521 2.3312 0.0186 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 -0.08 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 0.02 -0.14 0.05 -0.21 0.02 -0.28 0.11 -0.05 0.13 11 1 0.02 -0.09 0.10 -0.25 -0.02 0.19 0.13 -0.01 -0.22 12 6 -0.02 -0.13 -0.06 -0.07 0.00 -0.03 0.00 0.00 0.03 13 1 -0.02 -0.09 -0.10 -0.25 0.02 0.19 -0.13 -0.01 0.22 14 1 -0.02 -0.14 -0.05 -0.21 -0.02 -0.28 -0.11 -0.05 -0.13 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 0.04 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 -- 570.5015 622.2493 691.0597 Red. masses -- 4.4285 6.3787 7.2666 Frc consts -- 0.8492 1.4552 2.0446 IR Inten -- 0.1527 3.0287 0.0217 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 -0.11 0.28 -0.03 0.09 -0.16 -0.02 -0.01 -0.03 11 1 -0.01 -0.14 0.17 -0.03 0.07 -0.07 -0.03 -0.01 0.02 12 6 0.03 -0.17 -0.18 0.01 0.04 -0.20 -0.01 0.00 0.00 13 1 0.01 -0.14 -0.17 -0.03 -0.07 -0.07 -0.03 0.01 0.02 14 1 -0.01 -0.11 -0.28 -0.03 -0.09 -0.16 -0.02 0.01 -0.03 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 0.18 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 -- 748.8559 793.6736 826.8795 Red. masses -- 5.6989 1.2883 1.5248 Frc consts -- 1.8830 0.4782 0.6143 IR Inten -- 0.9749 19.1066 58.5962 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 0.08 0.05 0.20 -0.22 0.28 -0.28 -0.04 0.09 -0.07 11 1 0.12 0.05 -0.19 -0.26 -0.30 0.28 -0.04 -0.05 0.05 12 6 0.04 0.02 0.01 0.09 0.00 0.02 0.03 0.01 -0.03 13 1 -0.12 0.05 0.19 -0.26 0.30 0.28 -0.04 0.05 0.05 14 1 -0.08 0.05 -0.20 -0.22 -0.28 -0.28 -0.04 -0.09 -0.07 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 -- 895.0332 907.3040 924.2543 Red. masses -- 3.4135 2.5132 2.9655 Frc consts -- 1.6111 1.2189 1.4925 IR Inten -- 22.4072 19.2106 13.4607 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 -0.01 -0.01 -0.20 0.07 -0.15 0.09 0.04 -0.17 0.03 11 1 0.02 -0.06 -0.25 0.06 0.17 0.08 0.03 -0.20 -0.18 12 6 0.00 0.03 0.18 -0.02 0.01 0.07 0.03 -0.05 0.02 13 1 -0.02 -0.06 0.25 0.06 -0.17 0.08 -0.03 -0.20 0.18 14 1 0.01 -0.01 0.20 0.07 0.15 0.09 -0.04 -0.17 -0.03 15 6 0.00 -0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 -0.31 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 -- 955.5052 965.2869 969.1924 Red. masses -- 1.5816 1.8180 2.3833 Frc consts -- 0.8508 0.9980 1.3190 IR Inten -- 0.1850 0.6660 8.4653 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 0.11 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 -0.07 -0.02 -0.23 -0.07 -0.11 -0.40 0.00 0.17 -0.09 11 1 -0.11 0.01 0.27 -0.10 -0.03 0.18 0.01 0.15 -0.09 12 6 -0.08 -0.01 -0.03 -0.10 0.00 0.06 0.01 -0.14 -0.15 13 1 0.11 0.01 -0.27 0.10 -0.03 -0.18 0.01 -0.15 -0.09 14 1 0.07 -0.02 0.23 0.07 -0.11 0.40 0.00 -0.17 -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 -0.04 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 -- 991.9902 994.6508 1035.7349 Red. masses -- 1.5926 1.8495 2.0488 Frc consts -- 0.9233 1.0781 1.2949 IR Inten -- 3.7386 44.7620 5.7718 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 -0.38 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 0.00 -0.02 0.00 0.05 -0.03 0.12 -0.02 0.23 0.17 11 1 -0.01 -0.05 0.01 0.08 -0.06 -0.24 -0.02 -0.03 -0.02 12 6 0.00 0.02 0.02 0.06 -0.01 0.05 -0.01 -0.04 0.01 13 1 -0.01 0.05 0.01 -0.08 -0.06 0.24 -0.02 0.03 -0.02 14 1 0.00 0.02 0.00 -0.05 -0.03 -0.12 -0.02 -0.23 0.17 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 -0.06 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 -0.06 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 -- 1048.9773 1056.3383 1075.1518 Red. masses -- 2.2624 1.2776 2.3572 Frc consts -- 1.4667 0.8399 1.6054 IR Inten -- 5.2490 0.0086 19.9878 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 0.02 -0.05 -0.06 -0.07 0.00 -0.09 0.38 -0.02 0.17 8 1 0.02 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 0.04 -0.32 -0.26 0.02 -0.06 -0.01 -0.05 0.16 -0.01 11 1 0.03 0.29 0.15 0.02 0.00 -0.05 -0.05 -0.06 0.08 12 6 0.02 -0.02 -0.02 0.01 0.00 0.02 -0.05 0.01 -0.02 13 1 0.03 -0.29 0.15 -0.02 0.00 0.05 0.05 -0.06 -0.08 14 1 0.04 0.32 -0.26 -0.02 -0.06 0.01 0.05 0.16 0.01 15 6 -0.10 0.00 0.13 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 -- 1085.2255 1089.9495 1093.2203 Red. masses -- 1.5609 1.2784 1.5836 Frc consts -- 1.0831 0.8948 1.1151 IR Inten -- 6.3430 1.9520 10.3031 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 0.05 0.07 -0.02 0.18 0.13 0.04 -0.12 0.07 11 1 0.01 -0.18 -0.12 0.01 -0.25 -0.19 0.06 0.20 0.00 12 6 -0.01 0.11 -0.03 -0.01 -0.02 0.01 0.06 0.01 -0.02 13 1 0.01 0.18 -0.12 0.01 0.25 -0.19 -0.06 0.20 0.00 14 1 -0.01 -0.05 0.07 -0.02 -0.18 0.13 -0.04 -0.12 -0.07 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 -- 1116.7134 1130.2478 1136.2602 Red. masses -- 1.5761 1.3650 1.1387 Frc consts -- 1.1580 1.0274 0.8662 IR Inten -- 0.9423 26.1660 0.1271 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 0.04 -0.21 -0.10 -0.01 0.10 0.09 0.05 -0.41 -0.14 11 1 0.00 -0.05 -0.08 0.03 -0.22 -0.22 0.03 0.44 0.15 12 6 0.01 -0.02 0.07 -0.02 -0.05 0.02 0.07 0.00 0.00 13 1 0.00 -0.05 0.08 0.03 0.22 -0.22 -0.03 0.44 -0.15 14 1 -0.04 -0.21 0.10 -0.01 -0.10 0.09 -0.05 -0.41 0.14 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 -0.03 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 -- 1145.2144 1161.7011 1194.7613 Red. masses -- 2.7168 2.0781 1.7120 Frc consts -- 2.0993 1.6524 1.4398 IR Inten -- 115.5363 64.1578 4.4115 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 0.06 -0.04 0.01 -0.10 0.00 0.03 -0.07 4 6 0.02 -0.03 0.06 -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 0.01 0.29 0.27 0.00 -0.35 -0.27 0.00 0.23 0.14 11 1 -0.03 0.05 0.03 0.01 -0.16 -0.07 -0.02 0.25 0.16 12 6 -0.02 0.01 -0.03 0.01 -0.01 0.05 0.00 -0.13 0.05 13 1 -0.03 -0.05 0.03 0.01 0.16 -0.07 -0.02 -0.25 0.16 14 1 0.01 -0.29 0.27 0.00 0.35 -0.27 0.00 -0.23 0.14 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 -- 1210.4590 1213.0021 1218.2586 Red. masses -- 2.1954 1.4891 1.6180 Frc consts -- 1.8952 1.2909 1.4149 IR Inten -- 0.1234 1.9068 9.7021 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 0.23 0.01 -0.01 -0.24 8 1 0.13 -0.01 -0.41 0.08 0.02 -0.23 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 0.03 0.12 0.10 0.00 -0.05 -0.06 -0.01 0.02 -0.03 11 1 -0.01 0.01 -0.02 -0.03 0.07 0.08 -0.03 0.22 0.19 12 6 0.00 0.00 0.08 -0.01 0.00 0.02 0.02 -0.05 0.02 13 1 0.01 0.01 0.02 0.03 0.07 -0.08 -0.03 -0.22 0.19 14 1 -0.03 0.12 -0.10 0.00 -0.05 0.06 -0.01 -0.02 -0.03 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 0.09 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 -0.26 -0.37 -0.11 -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 0.26 -0.37 0.11 0.42 0.35 -0.17 0.50 0.06 -0.07 40 41 42 A A A Frequencies -- 1230.7678 1241.2093 1262.6762 Red. masses -- 1.4885 1.7920 1.6034 Frc consts -- 1.3285 1.6266 1.5062 IR Inten -- 0.6226 2.9941 0.0037 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 0.05 6 1 -0.12 0.18 0.09 -0.16 0.24 0.07 0.10 -0.12 -0.05 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 -0.03 -0.04 -0.11 0.01 -0.07 -0.03 -0.06 0.09 0.00 11 1 -0.02 0.05 0.09 0.03 -0.21 -0.20 0.10 0.01 -0.12 12 6 -0.02 0.00 -0.03 -0.02 -0.08 0.05 0.02 -0.01 -0.05 13 1 0.02 0.05 -0.09 0.03 0.21 -0.20 -0.10 0.01 0.12 14 1 0.03 -0.04 0.11 0.01 0.07 -0.03 0.06 0.09 0.00 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 -- 1265.7996 1283.8705 1287.7432 Red. masses -- 1.9365 1.1912 1.1449 Frc consts -- 1.8281 1.1569 1.1186 IR Inten -- 3.3431 10.5668 2.1190 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 0.00 0.09 0.08 -0.25 0.09 -0.35 -0.09 0.09 -0.08 11 1 0.05 -0.09 -0.16 0.29 0.06 -0.34 0.10 0.09 -0.07 12 6 -0.02 -0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 13 1 0.05 0.09 -0.16 -0.29 0.06 0.34 0.10 -0.09 -0.07 14 1 0.00 -0.09 0.08 0.25 0.09 0.35 -0.09 -0.09 -0.08 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 -0.02 -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 -0.02 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 -- 1290.4118 1295.4245 1298.4641 Red. masses -- 1.5004 1.1770 1.5946 Frc consts -- 1.4720 1.1637 1.5840 IR Inten -- 4.2405 14.5906 11.3843 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 -0.02 0.01 0.03 0.04 -0.01 -0.03 4 6 -0.04 -0.02 0.03 -0.02 -0.01 0.03 -0.04 -0.01 0.03 5 1 -0.19 -0.34 0.10 0.02 0.02 0.00 -0.01 -0.02 0.01 6 1 0.19 -0.34 -0.10 0.02 -0.02 0.00 0.01 -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 -0.21 0.29 -0.13 0.27 -0.33 0.18 -0.01 0.05 0.01 11 1 0.20 0.33 -0.04 -0.28 -0.31 0.16 -0.01 0.08 0.06 12 6 -0.01 -0.06 0.02 0.01 -0.06 -0.04 -0.01 -0.02 0.03 13 1 -0.20 0.33 0.04 -0.28 0.31 0.16 0.01 0.08 -0.06 14 1 0.21 0.29 0.13 0.27 0.33 0.18 0.01 0.05 -0.01 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 0.15 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 0.01 -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 -0.01 -0.01 0.00 -0.06 0.00 0.00 -0.25 -0.12 0.06 49 50 51 A A A Frequencies -- 1300.1760 1327.6474 1740.6456 Red. masses -- 1.4970 1.6364 8.4064 Frc consts -- 1.4910 1.6995 15.0066 IR Inten -- 25.1553 14.5941 0.0885 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 -0.14 -0.12 -0.40 0.02 -0.36 -0.25 0.00 -0.01 -0.01 11 1 0.18 -0.09 -0.32 0.00 -0.36 -0.22 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 0.18 0.09 -0.32 0.00 -0.36 0.23 0.00 0.01 -0.01 14 1 -0.14 0.12 -0.40 -0.02 -0.36 0.25 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 -- 2655.7633 2665.7326 2687.7013 Red. masses -- 1.0904 1.0812 1.0920 Frc consts -- 4.5312 4.5269 4.6478 IR Inten -- 19.9938 0.1392 85.1403 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 -0.02 -0.01 0.01 0.42 0.19 -0.24 0.42 0.20 -0.24 11 1 0.00 0.00 0.00 0.35 -0.18 0.27 0.34 -0.18 0.27 12 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 13 1 0.00 0.00 0.00 -0.35 -0.18 -0.27 0.34 0.18 0.27 14 1 -0.01 0.01 0.01 -0.42 0.19 0.24 0.42 -0.20 -0.24 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 -- 2693.4109 2699.6148 2701.9933 Red. masses -- 1.0671 1.0550 1.0547 Frc consts -- 4.5611 4.5299 4.5367 IR Inten -- 17.4193 52.6302 38.3652 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 0.09 0.00 8 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 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 0.54 0.00 0.15 0.61 0.00 0.17 17 1 0.00 0.00 0.00 -0.06 0.00 -0.36 -0.07 0.00 -0.38 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 0.03 0.00 0.01 -0.03 21 1 0.01 -0.28 0.64 -0.01 0.21 -0.47 0.01 -0.19 0.42 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 0.19 0.42 58 59 60 A A A Frequencies -- 2717.2301 2718.6727 2745.7321 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6441 4.6521 4.6722 IR Inten -- 95.0786 2.9776 28.1424 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 0.01 0.04 0.02 -0.02 0.40 0.16 -0.20 11 1 0.03 -0.01 0.02 -0.04 0.02 -0.03 -0.40 0.18 -0.27 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 -0.02 -0.04 -0.02 -0.03 0.40 0.18 0.28 14 1 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.40 0.17 0.20 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 -- 2746.1209 2764.8615 2777.5182 Red. masses -- 1.0451 1.0716 1.0845 Frc consts -- 4.6434 4.8267 4.9293 IR Inten -- 41.9106 96.0752 89.2513 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 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.39 -0.16 0.20 0.00 0.00 0.00 -0.02 -0.01 0.01 11 1 0.41 -0.18 0.28 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 0.40 0.18 0.28 0.00 0.00 0.00 0.02 0.01 0.01 14 1 -0.39 0.16 0.19 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 -- 904.667881523.013351667.60237 X 0.99996 0.00000 -0.00872 Y 0.00000 1.00000 0.00000 Z 0.00872 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): 1.99492 1.18498 1.08224 Zero-point vibrational energy 484665.5 (Joules/Mol) 115.83784 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.59 224.67 325.85 332.02 478.69 (Kelvin) 502.77 534.88 657.77 768.96 820.82 895.28 994.28 1077.44 1141.92 1189.69 1287.75 1305.41 1329.79 1374.76 1388.83 1394.45 1427.25 1431.08 1490.19 1509.24 1519.83 1546.90 1561.40 1568.19 1572.90 1606.70 1626.17 1634.82 1647.71 1671.43 1718.99 1741.58 1745.24 1752.80 1770.80 1785.82 1816.71 1821.20 1847.20 1852.77 1856.61 1863.82 1868.20 1870.66 1910.19 2504.40 3821.05 3835.39 3867.00 3875.21 3884.14 3887.56 3909.48 3911.56 3950.49 3951.05 3978.01 3996.22 Zero-point correction= 0.184599 (Hartree/Particle) Thermal correction to Energy= 0.192917 Thermal correction to Enthalpy= 0.193861 Thermal correction to Gibbs Free Energy= 0.151648 Sum of electronic and zero-point Energies= 0.070928 Sum of electronic and thermal Energies= 0.079246 Sum of electronic and thermal Enthalpies= 0.080190 Sum of electronic and thermal Free Energies= 0.037976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.057 35.040 88.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.280 29.078 18.657 Vibration 1 0.605 1.946 3.379 Vibration 2 0.620 1.896 2.596 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 0.176582D-69 -69.753053 -160.612340 Total V=0 0.143408D+16 15.156575 34.899303 Vib (Bot) 0.441447D-83 -83.355121 -191.932260 Vib (Bot) 1 0.197238D+01 0.294990 0.679238 Vib (Bot) 2 0.129615D+01 0.112656 0.259400 Vib (Bot) 3 0.870989D+00 -0.059987 -0.138126 Vib (Bot) 4 0.853211D+00 -0.068944 -0.158748 Vib (Bot) 5 0.560651D+00 -0.251307 -0.578657 Vib (Bot) 6 0.528170D+00 -0.277226 -0.638336 Vib (Bot) 7 0.489137D+00 -0.310570 -0.715114 Vib (Bot) 8 0.372912D+00 -0.428393 -0.986412 Vib (Bot) 9 0.297992D+00 -0.525795 -1.210687 Vib (Bot) 10 0.269638D+00 -0.569218 -1.310673 Vib (V=0) 0.358514D+02 1.554506 3.579383 Vib (V=0) 1 0.253476D+01 0.403938 0.930100 Vib (V=0) 2 0.188925D+01 0.276289 0.636179 Vib (V=0) 3 0.150430D+01 0.177335 0.408329 Vib (V=0) 4 0.148892D+01 0.172872 0.398053 Vib (V=0) 5 0.125122D+01 0.097333 0.224118 Vib (V=0) 6 0.122730D+01 0.088950 0.204816 Vib (V=0) 7 0.119947D+01 0.078988 0.181878 Vib (V=0) 8 0.112375D+01 0.050670 0.116671 Vib (V=0) 9 0.108206D+01 0.034253 0.078871 Vib (V=0) 10 0.106807D+01 0.028600 0.065854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542612D+06 5.734489 13.204149 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018381 0.000008131 -0.000016031 2 6 0.000017134 -0.000006118 -0.000020104 3 6 -0.000010427 -0.000007803 0.000003279 4 6 -0.000011830 0.000008072 -0.000000447 5 1 -0.000001496 0.000001112 -0.000001606 6 1 -0.000000905 -0.000001185 -0.000001147 7 1 0.000003124 0.000007464 0.000004149 8 1 0.000003720 -0.000007862 0.000001978 9 6 -0.000002803 -0.000008345 -0.000003016 10 1 0.000000653 0.000002008 0.000002905 11 1 0.000006238 -0.000004344 0.000007441 12 6 -0.000001966 0.000008467 -0.000002202 13 1 0.000005527 0.000004261 0.000007735 14 1 0.000000902 -0.000002100 0.000001525 15 6 -0.000024093 -0.000001658 0.000017549 16 1 0.000007952 -0.000000118 -0.000003142 17 1 -0.000001367 0.000000446 -0.000010422 18 8 -0.000003202 -0.000012243 -0.000026718 19 8 -0.000002551 0.000016648 -0.000022697 20 6 0.000000973 0.000021170 0.000054482 21 1 -0.000003020 0.000018920 -0.000022161 22 6 0.000001507 -0.000026921 0.000053531 23 1 -0.000002451 -0.000018002 -0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054482 RMS 0.000014207 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031213 RMS 0.000008221 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 --- 0.03079 0.03178 0.03335 0.03683 0.03890 Eigenvalues --- 0.04048 0.04118 0.04837 0.05031 0.05662 Eigenvalues --- 0.05792 0.06187 0.06268 0.06546 0.06942 Eigenvalues --- 0.07120 0.07349 0.07769 0.07935 0.08605 Eigenvalues --- 0.09081 0.09307 0.09598 0.09655 0.10127 Eigenvalues --- 0.14222 0.16039 0.18340 0.22461 0.23195 Eigenvalues --- 0.23601 0.24379 0.25009 0.25118 0.25243 Eigenvalues --- 0.25361 0.25401 0.25570 0.25907 0.26704 Eigenvalues --- 0.27437 0.28126 0.29567 0.29836 0.30205 Eigenvalues --- 0.30687 0.31716 0.33281 0.33300 0.34922 Eigenvalues --- 0.41821 0.46292 0.64357 Angle between quadratic step and forces= 50.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021598 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53610 0.00000 0.00000 -0.00001 -0.00001 2.53609 R2 2.86804 0.00002 0.00000 0.00009 0.00009 2.86813 R3 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R4 2.86804 0.00002 0.00000 0.00009 0.00009 2.86813 R5 2.03746 0.00000 0.00000 -0.00001 -0.00001 2.03745 R6 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R7 2.93045 0.00001 0.00000 -0.00004 -0.00004 2.93041 R8 2.93623 0.00001 0.00000 -0.00004 -0.00004 2.93619 R9 2.09215 0.00001 0.00000 0.00003 0.00003 2.09218 R10 2.93044 0.00001 0.00000 -0.00003 -0.00003 2.93041 R11 2.93624 0.00000 0.00000 -0.00005 -0.00005 2.93619 R12 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R13 2.08547 0.00001 0.00000 0.00004 0.00004 2.08550 R14 2.91802 0.00001 0.00000 0.00002 0.00002 2.91803 R15 2.08547 0.00001 0.00000 0.00003 0.00003 2.08550 R16 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 R17 2.07762 -0.00001 0.00000 -0.00003 -0.00003 2.07759 R18 2.07703 -0.00001 0.00000 -0.00006 -0.00006 2.07698 R19 2.71851 0.00000 0.00000 0.00002 0.00002 2.71853 R20 2.71852 0.00000 0.00000 0.00002 0.00002 2.71853 R21 2.72848 0.00000 0.00000 -0.00007 -0.00007 2.72841 R22 2.72848 0.00000 0.00000 -0.00006 -0.00006 2.72841 R23 2.09140 0.00003 0.00000 0.00014 0.00014 2.09154 R24 2.94315 0.00003 0.00000 0.00013 0.00013 2.94328 R25 2.09140 0.00003 0.00000 0.00014 0.00014 2.09154 A1 1.99983 0.00000 0.00000 -0.00001 -0.00001 1.99982 A2 2.20320 0.00000 0.00000 0.00002 0.00002 2.20322 A3 2.08005 0.00000 0.00000 -0.00001 -0.00001 2.08004 A4 1.99983 0.00000 0.00000 -0.00002 -0.00002 1.99982 A5 2.20320 0.00000 0.00000 0.00002 0.00002 2.20322 A6 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 A7 1.97477 0.00000 0.00000 -0.00005 -0.00005 1.97472 A8 1.87380 0.00000 0.00000 0.00009 0.00009 1.87389 A9 1.84555 -0.00001 0.00000 -0.00013 -0.00013 1.84541 A10 1.93133 0.00000 0.00000 -0.00005 -0.00005 1.93128 A11 1.92785 0.00000 0.00000 0.00006 0.00006 1.92791 A12 1.90733 0.00001 0.00000 0.00009 0.00009 1.90742 A13 1.97478 0.00000 0.00000 -0.00006 -0.00006 1.97472 A14 1.87381 0.00000 0.00000 0.00007 0.00007 1.87389 A15 1.84551 -0.00001 0.00000 -0.00010 -0.00010 1.84541 A16 1.93131 0.00000 0.00000 -0.00004 -0.00004 1.93128 A17 1.92785 0.00000 0.00000 0.00006 0.00006 1.92791 A18 1.90735 0.00001 0.00000 0.00007 0.00007 1.90742 A19 1.90691 0.00000 0.00000 0.00003 0.00003 1.90694 A20 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A21 1.91982 0.00000 0.00000 -0.00001 -0.00001 1.91981 A22 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A23 1.93622 0.00000 0.00000 -0.00004 -0.00004 1.93618 A24 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A25 1.91981 0.00000 0.00000 0.00000 0.00000 1.91981 A26 1.91157 0.00000 0.00000 0.00003 0.00003 1.91160 A27 1.90692 0.00000 0.00000 0.00002 0.00002 1.90694 A28 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A29 1.93622 0.00000 0.00000 -0.00005 -0.00005 1.93618 A30 1.85903 0.00000 0.00000 -0.00002 -0.00002 1.85901 A31 2.01650 0.00000 0.00000 0.00008 0.00008 2.01658 A32 1.87356 0.00000 0.00000 -0.00004 -0.00004 1.87353 A33 1.87356 0.00000 0.00000 -0.00004 -0.00004 1.87353 A34 1.91193 0.00000 0.00000 0.00003 0.00003 1.91196 A35 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A36 1.87066 -0.00001 0.00000 -0.00007 -0.00007 1.87058 A37 1.91062 0.00002 0.00000 0.00003 0.00003 1.91066 A38 1.91061 0.00002 0.00000 0.00005 0.00005 1.91066 A39 1.95053 0.00003 0.00000 0.00033 0.00033 1.95086 A40 1.95111 -0.00001 0.00000 -0.00012 -0.00012 1.95099 A41 1.91455 0.00000 0.00000 -0.00002 -0.00002 1.91452 A42 1.81465 -0.00001 0.00000 -0.00012 -0.00012 1.81452 A43 1.83643 -0.00001 0.00000 -0.00004 -0.00004 1.83639 A44 1.99174 0.00001 0.00000 -0.00001 -0.00001 1.99173 A45 1.95056 0.00003 0.00000 0.00030 0.00030 1.95086 A46 1.91454 0.00000 0.00000 -0.00002 -0.00002 1.91452 A47 1.95110 -0.00001 0.00000 -0.00011 -0.00011 1.95099 A48 1.83643 -0.00001 0.00000 -0.00003 -0.00003 1.83639 A49 1.81463 -0.00001 0.00000 -0.00011 -0.00011 1.81452 A50 1.99174 0.00001 0.00000 0.00000 0.00000 1.99173 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12512 0.00000 0.00000 0.00005 0.00005 3.12518 D3 -3.12510 0.00000 0.00000 -0.00008 -0.00008 -3.12518 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -3.13992 0.00000 0.00000 0.00008 0.00008 -3.13984 D6 -1.00389 0.00000 0.00000 0.00004 0.00004 -1.00385 D7 1.03098 0.00001 0.00000 0.00010 0.00010 1.03109 D8 -0.01356 0.00000 0.00000 0.00014 0.00014 -0.01341 D9 2.12247 0.00000 0.00000 0.00011 0.00011 2.12258 D10 -2.12584 0.00001 0.00000 0.00017 0.00017 -2.12567 D11 3.13992 0.00000 0.00000 -0.00009 -0.00009 3.13984 D12 1.00390 0.00000 0.00000 -0.00005 -0.00005 1.00385 D13 -1.03096 -0.00001 0.00000 -0.00013 -0.00013 -1.03109 D14 0.01355 0.00000 0.00000 -0.00014 -0.00014 0.01341 D15 -2.12248 0.00000 0.00000 -0.00010 -0.00010 -2.12258 D16 2.12585 -0.00001 0.00000 -0.00018 -0.00018 2.12567 D17 -0.95505 0.00000 0.00000 0.00006 0.00006 -0.95500 D18 1.16862 0.00000 0.00000 0.00010 0.00010 1.16872 D19 -3.08440 0.00000 0.00000 0.00010 0.00010 -3.08430 D20 -3.11782 0.00000 0.00000 0.00009 0.00009 -3.11773 D21 -0.99414 0.00000 0.00000 0.00013 0.00013 -0.99401 D22 1.03602 0.00000 0.00000 0.00013 0.00013 1.03615 D23 1.03877 0.00000 0.00000 -0.00001 -0.00001 1.03876 D24 -3.12074 0.00000 0.00000 0.00003 0.00003 -3.12071 D25 -1.09058 0.00000 0.00000 0.00003 0.00003 -1.09055 D26 3.00624 0.00001 0.00000 0.00030 0.00030 3.00653 D27 -1.25110 0.00001 0.00000 0.00028 0.00028 -1.25082 D28 0.97641 0.00001 0.00000 0.00016 0.00016 0.97657 D29 -1.13448 0.00000 0.00000 0.00019 0.00019 -1.13429 D30 0.89137 0.00000 0.00000 0.00017 0.00017 0.89154 D31 3.11888 0.00000 0.00000 0.00006 0.00006 3.11893 D32 0.99421 0.00000 0.00000 0.00023 0.00023 0.99443 D33 3.02006 0.00000 0.00000 0.00020 0.00020 3.02026 D34 -1.03562 0.00000 0.00000 0.00009 0.00009 -1.03553 D35 3.08435 0.00000 0.00000 -0.00005 -0.00005 3.08430 D36 -1.16868 0.00000 0.00000 -0.00004 -0.00004 -1.16872 D37 0.95500 0.00000 0.00000 -0.00001 -0.00001 0.95500 D38 -1.03605 0.00000 0.00000 -0.00010 -0.00010 -1.03615 D39 0.99410 0.00000 0.00000 -0.00009 -0.00009 0.99401 D40 3.11779 0.00000 0.00000 -0.00006 -0.00006 3.11773 D41 1.09056 0.00000 0.00000 -0.00001 -0.00001 1.09055 D42 3.12071 0.00000 0.00000 0.00000 0.00000 3.12071 D43 -1.03879 0.00000 0.00000 0.00003 0.00003 -1.03876 D44 -3.00637 -0.00001 0.00000 -0.00017 -0.00017 -3.00653 D45 -0.97653 -0.00001 0.00000 -0.00004 -0.00004 -0.97657 D46 1.25096 -0.00001 0.00000 -0.00014 -0.00014 1.25082 D47 1.13436 0.00000 0.00000 -0.00007 -0.00007 1.13429 D48 -3.11899 0.00000 0.00000 0.00006 0.00006 -3.11893 D49 -0.89150 0.00000 0.00000 -0.00005 -0.00005 -0.89154 D50 -0.99433 0.00000 0.00000 -0.00010 -0.00010 -0.99443 D51 1.03551 0.00000 0.00000 0.00002 0.00002 1.03553 D52 -3.02019 0.00000 0.00000 -0.00008 -0.00008 -3.02026 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 -2.11308 0.00000 0.00000 -0.00009 -0.00009 -2.11317 D55 2.11189 0.00000 0.00000 -0.00004 -0.00004 2.11184 D56 -2.11181 0.00000 0.00000 -0.00003 -0.00003 -2.11184 D57 2.05826 0.00000 0.00000 -0.00008 -0.00008 2.05817 D58 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D59 2.11315 0.00000 0.00000 0.00001 0.00001 2.11317 D60 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D61 -2.05818 0.00000 0.00000 0.00000 0.00000 -2.05817 D62 -2.33057 0.00001 0.00000 -0.00011 -0.00011 -2.33068 D63 1.75058 0.00000 0.00000 -0.00021 -0.00021 1.75037 D64 -0.32243 0.00000 0.00000 -0.00020 -0.00020 -0.32263 D65 2.33065 -0.00001 0.00000 0.00004 0.00004 2.33068 D66 -1.75050 0.00000 0.00000 0.00013 0.00013 -1.75037 D67 0.32250 0.00000 0.00000 0.00013 0.00013 0.32263 D68 -1.88064 0.00000 0.00000 0.00007 0.00007 -1.88057 D69 2.29521 0.00000 0.00000 0.00012 0.00012 2.29532 D70 0.19610 0.00000 0.00000 0.00020 0.00020 0.19630 D71 1.88047 0.00000 0.00000 0.00010 0.00010 1.88057 D72 -0.19628 0.00000 0.00000 -0.00002 -0.00002 -0.19630 D73 -2.29538 0.00000 0.00000 0.00005 0.00005 -2.29532 D74 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D75 2.10075 0.00002 0.00000 0.00025 0.00025 2.10100 D76 -2.20455 0.00001 0.00000 0.00009 0.00009 -2.20446 D77 -2.10057 -0.00002 0.00000 -0.00043 -0.00043 -2.10100 D78 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D79 1.97799 -0.00001 0.00000 -0.00027 -0.00027 1.97773 D80 2.20472 -0.00001 0.00000 -0.00026 -0.00026 2.20446 D81 -1.97779 0.00001 0.00000 0.00006 0.00006 -1.97773 D82 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000941 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-4.383726D-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(3,20) 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(4,22) 1.5538 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1048 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1036 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5441 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1036 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1048 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0994 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0991 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4386 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4386 -DE/DX = 0.0 ! ! R21 R(18,20) 1.4439 -DE/DX = 0.0 ! ! R22 R(19,22) 1.4438 -DE/DX = 0.0 ! ! R23 R(20,21) 1.1067 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5574 -DE/DX = 0.0 ! ! R25 R(22,23) 1.1067 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5818 -DE/DX = 0.0 ! ! A2 A(2,1,5) 126.2339 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.1778 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5821 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.2339 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.1775 -DE/DX = 0.0 ! ! A7 A(2,3,7) 113.146 -DE/DX = 0.0 ! ! A8 A(2,3,12) 107.3608 -DE/DX = 0.0 ! ! A9 A(2,3,20) 105.742 -DE/DX = 0.0 ! ! A10 A(7,3,12) 110.6569 -DE/DX = 0.0 ! ! A11 A(7,3,20) 110.4577 -DE/DX = 0.0 ! ! A12 A(12,3,20) 109.282 -DE/DX = 0.0 ! ! A13 A(1,4,8) 113.1468 -DE/DX = 0.0 ! ! A14 A(1,4,9) 107.3616 -DE/DX = 0.0 ! ! A15 A(1,4,22) 105.7399 -DE/DX = 0.0 ! ! A16 A(8,4,9) 110.6561 -DE/DX = 0.0 ! ! A17 A(8,4,22) 110.4579 -DE/DX = 0.0 ! ! A18 A(9,4,22) 109.2832 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.258 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.5248 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.9973 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.5146 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9374 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.5373 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.9968 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.5248 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.2586 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.537 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.9374 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.5148 -DE/DX = 0.0 ! ! A31 A(16,15,17) 115.5368 -DE/DX = 0.0 ! ! A32 A(16,15,18) 107.3472 -DE/DX = 0.0 ! ! A33 A(16,15,19) 107.3472 -DE/DX = 0.0 ! ! A34 A(17,15,18) 109.5454 -DE/DX = 0.0 ! ! A35 A(17,15,19) 109.5459 -DE/DX = 0.0 ! ! A36 A(18,15,19) 107.1808 -DE/DX = 0.0 ! ! A37 A(15,18,20) 109.4705 -DE/DX = 0.0 ! ! A38 A(15,19,22) 109.4699 -DE/DX = 0.0 ! ! A39 A(3,20,18) 111.7572 -DE/DX = 0.0 ! ! A40 A(3,20,21) 111.7903 -DE/DX = 0.0 ! ! A41 A(3,20,22) 109.6954 -DE/DX = 0.0 ! ! A42 A(18,20,21) 103.9715 -DE/DX = 0.0 ! ! A43 A(18,20,22) 105.2195 -DE/DX = 0.0 ! ! A44 A(21,20,22) 114.1183 -DE/DX = 0.0 ! ! A45 A(4,22,19) 111.7587 -DE/DX = 0.0 ! ! A46 A(4,22,20) 109.6952 -DE/DX = 0.0 ! ! A47 A(4,22,23) 111.79 -DE/DX = 0.0 ! ! A48 A(19,22,20) 105.2194 -DE/DX = 0.0 ! ! A49 A(19,22,23) 103.9709 -DE/DX = 0.0 ! ! A50 A(20,22,23) 114.1181 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 179.0563 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -179.055 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -179.9039 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.5186 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) 59.071 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.7768 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 121.6086 -DE/DX = 0.0 ! ! D10 D(5,1,4,22) -121.8018 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) 179.9044 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.5191 -DE/DX = 0.0 ! ! D13 D(1,2,3,20) -59.0698 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.7764 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -121.6089 -DE/DX = 0.0 ! ! D16 D(6,2,3,20) 121.8022 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7204 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9572 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.7231 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.6379 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -56.9603 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.3594 -DE/DX = 0.0 ! ! D23 D(20,3,12,9) 59.5171 -DE/DX = 0.0 ! ! D24 D(20,3,12,13) -178.8053 -DE/DX = 0.0 ! ! D25 D(20,3,12,14) -62.4856 -DE/DX = 0.0 ! ! D26 D(2,3,20,18) 172.2446 -DE/DX = 0.0 ! ! D27 D(2,3,20,21) -71.6826 -DE/DX = 0.0 ! ! D28 D(2,3,20,22) 55.9441 -DE/DX = 0.0 ! ! D29 D(7,3,20,18) -65.0011 -DE/DX = 0.0 ! ! D30 D(7,3,20,21) 51.0717 -DE/DX = 0.0 ! ! D31 D(7,3,20,22) 178.6984 -DE/DX = 0.0 ! ! D32 D(12,3,20,18) 56.9639 -DE/DX = 0.0 ! ! D33 D(12,3,20,21) 173.0367 -DE/DX = 0.0 ! ! D34 D(12,3,20,22) -59.3366 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 176.7204 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -66.9605 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.7177 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -59.3611 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 56.9579 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.6362 -DE/DX = 0.0 ! ! D41 D(22,4,9,10) 62.4843 -DE/DX = 0.0 ! ! D42 D(22,4,9,11) 178.8034 -DE/DX = 0.0 ! ! D43 D(22,4,9,12) -59.5183 -DE/DX = 0.0 ! ! D44 D(1,4,22,19) -172.2522 -DE/DX = 0.0 ! ! D45 D(1,4,22,20) -55.9509 -DE/DX = 0.0 ! ! D46 D(1,4,22,23) 71.675 -DE/DX = 0.0 ! ! D47 D(8,4,22,19) 64.9938 -DE/DX = 0.0 ! ! D48 D(8,4,22,20) -178.705 -DE/DX = 0.0 ! ! D49 D(8,4,22,23) -51.079 -DE/DX = 0.0 ! ! D50 D(9,4,22,19) -56.9711 -DE/DX = 0.0 ! ! D51 D(9,4,22,20) 59.3301 -DE/DX = 0.0 ! ! D52 D(9,4,22,23) -173.0439 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) 0.0019 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -121.0706 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 121.0021 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) -120.998 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 117.9295 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 0.0022 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) 121.0748 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 0.0024 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -117.9249 -DE/DX = 0.0 ! ! D62 D(16,15,18,20) -133.5319 -DE/DX = 0.0 ! ! D63 D(17,15,18,20) 100.3009 -DE/DX = 0.0 ! ! D64 D(19,15,18,20) -18.4736 -DE/DX = 0.0 ! ! D65 D(16,15,19,22) 133.5361 -DE/DX = 0.0 ! ! D66 D(17,15,19,22) -100.2964 -DE/DX = 0.0 ! ! D67 D(18,15,19,22) 18.4779 -DE/DX = 0.0 ! ! D68 D(15,18,20,3) -107.7529 -DE/DX = 0.0 ! ! D69 D(15,18,20,21) 131.5057 -DE/DX = 0.0 ! ! D70 D(15,18,20,22) 11.2359 -DE/DX = 0.0 ! ! D71 D(15,19,22,4) 107.7432 -DE/DX = 0.0 ! ! D72 D(15,19,22,20) -11.2461 -DE/DX = 0.0 ! ! D73 D(15,19,22,23) -131.5153 -DE/DX = 0.0 ! ! D74 D(3,20,22,4) 0.0046 -DE/DX = 0.0 ! ! D75 D(3,20,22,19) 120.3643 -DE/DX = 0.0 ! ! D76 D(3,20,22,23) -126.3114 -DE/DX = 0.0 ! ! D77 D(18,20,22,4) -120.3535 -DE/DX = 0.0 ! ! D78 D(18,20,22,19) 0.0062 -DE/DX = 0.0 ! ! D79 D(18,20,22,23) 113.3305 -DE/DX = 0.0 ! ! D80 D(21,20,22,4) 126.3213 -DE/DX = 0.0 ! ! D81 D(21,20,22,19) -113.319 -DE/DX = 0.0 ! ! D82 D(21,20,22,23) 0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C9H12O2|FM1914|06-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.6154112606,0.3185470616,0.0014402716|C,-2. 6368872095,1.6589610306,0.06404477|C,-3.8658010014,2.239869455,0.73912 74515|C,-3.8241243321,-0.3617180143,0.61761821|H,-1.8305855473,-0.2871 508054,-0.4224044237|H,-1.8724654601,2.3262963219,-0.3003573944|H,-3.8 582139455,3.3462347412,0.779276481|H,-3.7811299972,-1.4662011079,0.554 5265376|C,-3.9107657047,0.0988044076,2.0958455394|H,-4.8160374892,-0.3 326112364,2.5594431731|H,-3.0494216635,-0.3012928115,2.6578964868|C,-3 .9354447658,1.641073789,2.1678846104|H,-3.0864499816,2.0143424615,2.76 60255142|H,-4.8533176099,1.9982848002,2.6683547987|C,-6.9261535429,0.8 705056744,1.0874532456|H,-7.9855936952,0.8672906047,0.7936539451|H,-6. 7341315124,0.822983043,2.1686251525|O,-6.3343841413,2.0645183538,0.545 5639584|O,-6.2973482842,-0.2481700782,0.4373207804|C,-5.0798754814,1.7 347906746,-0.0886217892|H,-5.1401875822,2.2327226575,-1.0751625556|C,- 5.0549212397,0.1792415371,-0.1613356988|H,-5.1006477024,-0.2261804702, -1.1901088648||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136716|RMSD=1 .193e-009|RMSF=1.421e-005|ZeroPoint=0.1845994|Thermal=0.1929171|Dipole =0.6327931,0.0028931,0.1549253|DipoleDeriv=-0.1892033,0.093853,-0.0171 175,0.1765201,-0.182847,-0.0831021,-0.0412192,-0.1273253,-0.2112363,-0 .1806537,-0.0913442,-0.0284507,-0.1713345,-0.2110387,0.0827835,-0.0615 413,0.1260877,-0.1915846,-0.1229924,-0.0443225,0.0450205,-0.018078,-0. 2214059,0.0014234,0.0404228,0.015336,-0.0311798,-0.1249669,0.042953,0. 0493954,0.0172388,-0.216381,-0.0173284,0.0428215,-0.0314227,-0.0342346 ,0.1861322,-0.1137224,-0.0158956,-0.0831707,0.1531296,0.0406514,-0.012 3108,0.0591516,0.1672641,0.1797692,0.1153508,-0.0038746,0.084569,0.168 8881,-0.0411154,-0.0025645,-0.0595348,0.1578681,0.0715851,-0.0232405,- 0.0035745,0.0197778,0.2246731,0.0014943,-0.0014041,0.0211977,0.0762712 ,0.0716254,0.018566,-0.0017963,-0.0245008,0.2254583,0.0123877,-0.00301 55,-0.0072974,0.0754464,-0.3231065,-0.0452908,-0.0232972,-0.0119085,-0 .1912585,0.116321,-0.0228826,0.1224557,-0.2493711,0.1526233,0.0229687, -0.0162684,0.0245423,0.118437,-0.0426283,0.0087518,-0.0210897,0.125812 6,0.149087,-0.0143289,0.0298571,-0.0208367,0.1067705,-0.0354737,0.0127 281,-0.039017,0.1265126,-0.3248543,0.0424801,-0.0155527,0.009194,-0.16 77921,-0.1093903,-0.0180626,-0.1155576,-0.271073,0.1479805,0.0129621,0 .0300144,0.0210428,0.1010668,0.0340003,0.0134616,0.0370042,0.1333169,0 .1540999,-0.0200617,-0.019628,-0.0239907,0.1111446,0.0407493,0.0058198 ,0.0200189,0.1316484,0.2603615,-0.000035,-0.1915062,0.0049648,0.821272 6,0.0189125,-0.2980702,0.0172006,0.3521226,0.2118375,0.0017565,0.01631 3,-0.000922,0.0543957,0.0005978,0.0735555,0.0015153,0.0472265,0.034389 4,-0.000018,0.0218681,0.0015558,-0.0280581,-0.0065287,-0.0118201,-0.00 70688,0.118626,-0.8674398,-0.1306375,0.1477269,-0.0958833,-0.5864756,0 .0570658,0.2959554,0.0389323,-0.4881274,-0.8737439,0.1068303,0.1606884 ,0.0584129,-0.5711249,-0.0601605,0.3043883,-0.037314,-0.4971829,0.6914 198,-0.0324638,-0.1027871,-0.0707523,0.0258703,0.1390744,-0.178587,0.1 490641,0.0727507,0.0049816,-0.0198422,0.0166663,-0.017115,0.1097891,-0 .0750733,0.0098245,-0.0724761,0.1653665,0.687092,0.0624514,-0.0937259, 0.1076216,0.0578519,-0.1438668,-0.1652528,-0.156246,0.0451188,0.003943 2,0.0151344,0.015966,0.0130538,0.0975756,0.069204,0.0089832,0.0663822, 0.1786399|Polar=71.0001067,0.2270686,75.8431852,-6.5218838,0.9389559,5 3.5518938|HyperPolar=51.9718189,0.6870201,12.7539146,1.4250743,-5.6022 87,0.3133552,-5.7615194,6.131644,0.0104521,-9.7036143|PG=C01 [X(C9H12O 2)]|NImag=0||0.42879496,-0.03289514,0.84036585,-0.14228926,0.04253566, 0.23246393,-0.06356590,-0.00350774,0.00270491,0.42668883,0.01976023,-0 .57866347,-0.03056532,0.03267363,0.84549799,0.00358824,-0.01787354,-0. 06028129,-0.13870843,0.01024242,0.22943909,-0.00677307,0.03142764,0.00 806209,-0.15702092,0.03548100,0.05243992,0.43882576,0.03071567,-0.0337 0815,-0.01739795,0.05531416,-0.07890486,-0.03013297,-0.02071072,0.5120 5144,0.00785875,-0.01942226,0.00152087,0.05388902,-0.01960474,-0.08529 325,-0.01577647,0.01506781,0.43443395,-0.15388358,-0.04248983,0.047800 01,-0.00479318,-0.03104200,0.00463905,-0.00198853,0.00035123,-0.000090 56,0.43751896,-0.06238843,-0.08685643,0.03174720,-0.03031084,-0.038813 24,0.01391849,0.00001004,-0.01296732,-0.00013762,0.01965461,0.51550944 ,0.04773245,0.02124167,-0.08047806,0.00443828,0.01593593,0.00464616,-0 .00009653,-0.00076629,-0.00334637,-0.01352260,-0.00801002,0.43227862,- 0.13661497,0.07875562,0.05154592,-0.00011493,0.00998130,0.00365306,0.0 0178515,-0.00023235,0.00304037,-0.02407700,0.00518392,0.01663591,0.161 13311,0.07794721,-0.09390148,-0.04149389,0.02338917,-0.03116927,-0.013 59176,-0.00001010,-0.00272250,-0.00023958,-0.00686955,0.00573695,0.002 86202,-0.09253242,0.12308266,0.05174094,-0.04217962,-0.06912010,0.0036 9312,-0.00659634,0.00331985,0.00344352,-0.00027023,0.00629133,0.016712 31,-0.00264407,-0.00061861,-0.07451733,0.05096691,0.06261995,0.0009296 5,-0.00920612,0.00237283,-0.13141262,-0.08423204,0.04262368,-0.0240506 2,-0.00766782,0.01610973,0.00178246,0.00009197,0.00305987,0.00031248,- 0.00009036,-0.00112927,0.15496181,-0.02256969,-0.03379350,0.01026274,- 0.08344446,-0.10678152,0.03972936,0.00433430,0.00562579,-0.00174844,-0 .00016680,-0.00269851,-0.00050396,0.00022317,-0.00055839,-0.00005045,0 .09987284,0.13837986,0.00138701,0.00325191,0.00489956,0.04287137,0.040 42253,-0.06144232,0.01713293,0.00377513,-0.00053416,0.00343918,-0.0004 6085,0.00627001,-0.00111676,0.00008375,-0.00130064,-0.06396131,-0.0463 9432,0.05349419,-0.00223350,0.00091727,0.00133221,-0.00587917,0.024545 77,0.00620040,-0.03463789,-0.00260271,0.00009237,-0.00000707,0.0001086 7,0.00001765,0.00000096,0.00044822,-0.00005438,-0.00010766,0.00062445, 0.00023151,0.04647573,0.00061845,-0.00018264,-0.00029144,0.01149876,-0 .01873354,-0.00693578,-0.00075660,-0.21013955,-0.00692876,-0.00004305, 0.00021713,0.00004603,0.00011708,-0.00016435,-0.00008301,0.00016079,0. 00054332,-0.00007704,0.00193629,0.26559238,0.00142187,-0.00050347,-0.0 0024752,0.00529309,-0.01369446,-0.00029985,0.00042312,-0.00574995,-0.0 3385615,-0.00006375,-0.00005069,-0.00004211,-0.00001804,-0.00024282,-0 .00004978,0.00022002,-0.00031784,0.00014330,0.00023198,0.00805702,0.04 878825,-0.00472460,-0.02453033,0.00371250,-0.00217832,-0.00109962,0.00 122802,-0.00000479,-0.00011697,0.00000820,-0.03492454,0.00818918,0.000 63832,-0.00008122,-0.00066247,0.00016823,0.00001872,-0.00043477,-0.000 09805,-0.00002463,-0.00001521,-0.00000687,0.04682350,-0.01144502,-0.02 165318,0.00514986,-0.00081008,-0.00031604,0.00032885,0.00004184,0.0002 1226,-0.00002168,0.00631828,-0.20950080,-0.00951724,-0.00019945,0.0004 7625,0.00011587,-0.00010821,-0.00021116,0.00006628,0.00001645,-0.00004 475,-0.00001519,-0.00894943,0.26485649,0.00380930,0.01189531,0.0014659 4,0.00133823,0.00054407,-0.00016930,-0.00006176,0.00007260,-0.00003953 ,0.00083299,-0.01068786,-0.03420848,0.00019233,0.00035687,0.00018396,- 0.00003613,0.00022766,-0.00002073,-0.00000587,0.00001495,-0.00004447,- 0.00034325,0.01218725,0.04917635,-0.00733964,-0.00045033,0.02557857,-0 .00108738,-0.00214961,0.00330231,0.00323304,-0.00087681,0.00075728,-0. 05346612,0.00317990,0.00763445,-0.00131490,-0.00060932,-0.00030124,-0. 00016018,0.00023502,-0.00089433,0.00022167,-0.00000415,0.00018384,0.00 317265,0.00142636,0.00181476,0.42861252,0.00086024,0.00769919,0.006372 27,-0.00088565,-0.00379781,0.00262957,-0.00201266,-0.02648804,0.018994 66,0.00049303,-0.06621489,-0.02782132,-0.00080023,-0.00048333,-0.00034 584,-0.00005192,0.00015195,-0.00054831,-0.00004872,-0.00022675,0.00131 072,0.00217105,-0.01576117,-0.02680690,0.00231810,0.44772737,0.0220246 3,0.00557868,-0.02974961,0.00335497,0.00109483,-0.00276846,-0.00082109 ,0.02663212,-0.00378341,0.00350869,-0.03653978,-0.15939751,0.00020241, 0.00050032,-0.00053579,-0.00010904,-0.00014789,0.00022659,0.00019726,0 .00082266,-0.00264612,0.00128145,-0.01436024,-0.01224521,-0.00038968,- 0.01728856,0.44356037,-0.00009050,-0.00006058,0.00010685,-0.00000283,0 .00013293,-0.00007405,-0.00001332,0.00029777,-0.00004264,-0.00366308,- 0.00033611,0.01214089,-0.00000053,0.00001379,0.00006128,-0.00003425,-0 .00002122,0.00004114,0.00001584,-0.00004072,-0.00008178,0.00003195,0.0 0036316,0.00024953,-0.15534079,-0.05760084,0.06211256,0.18503672,-0.00 006100,-0.00021069,-0.00095644,0.00001358,0.00015409,-0.00012018,-0.00 003882,-0.00161140,-0.00020034,0.00319867,0.00451610,-0.00197457,0.000 06238,0.00009772,0.00006095,-0.00000529,-0.00004114,0.00009521,0.00000 296,-0.00011690,0.00024353,0.00034513,0.00017639,-0.00059012,-0.056227 07,-0.05941055,0.02856840,0.07057425,0.08104872,0.00003467,-0.00088753 ,-0.00279626,-0.00011680,0.00024758,-0.00004234,0.00009950,-0.00019796 ,-0.00046933,0.02405034,0.00402781,-0.02735168,0.00029823,0.00011618,0 .00007121,0.00005372,-0.00002739,0.00019101,-0.00000567,0.00002753,0.0 0004243,0.00041568,-0.00038520,-0.00038480,0.06059723,0.02908728,-0.06 346972,-0.07979939,-0.03492435,0.08652308,0.00012570,0.00013575,0.0001 5211,-0.00010060,-0.00008069,0.00002906,0.00001002,-0.00025401,0.00004 901,0.00025092,-0.00034067,-0.00864148,0.00006878,-0.00005389,0.000096 93,0.00003103,-0.00000396,0.00003760,0.00000967,0.00003899,0.00005179, 0.00015148,-0.00033508,-0.00017199,-0.14585042,0.05140831,-0.07255045, -0.02532758,0.00362880,-0.00712982,0.17159898,-0.00023479,-0.00017254, 0.00064721,-0.00005655,0.00009721,-0.00006922,0.00017163,-0.00164153,- 0.00019612,-0.00305954,0.00437883,-0.00261057,-0.00004930,0.00006895,0 .00003647,-0.00002158,-0.00002038,0.00003951,-0.00002015,-0.00011095,0 .00024073,-0.00028449,0.00016485,-0.00064951,0.04960805,-0.05578067,0. 03210406,-0.00441162,0.00485779,-0.00161613,-0.06398814,0.07682913,0.0 0003200,0.00026828,-0.00111922,-0.00016221,0.00012976,0.00007667,0.000 15906,-0.00011679,-0.00028275,-0.02103285,0.00346724,-0.03049097,-0.00 005411,-0.00006798,-0.00011438,0.00006628,0.00005437,-0.00008556,-0.00 000852,0.00004974,0.00006572,-0.00035728,-0.00039950,-0.00039044,-0.07 013364,0.03272273,-0.07877354,0.00369559,-0.00111069,0.00566836,0.0905 4981,-0.03903374,0.10545679,-0.00117696,0.00190685,0.00357559,-0.00723 899,-0.00243455,0.02561989,-0.05334796,-0.00331475,0.00629924,0.003112 47,0.00164972,0.00151391,-0.00015553,-0.00015865,-0.00092967,-0.001359 18,0.00060696,-0.00025549,0.00327067,-0.00087973,0.00085547,0.00022017 ,-0.00000348,0.00022208,-0.05889551,0.00178775,-0.00003698,-0.00132019 ,-0.02216768,0.00229526,-0.00179200,0.02181752,-0.00288136,0.42877814, 0.00064568,-0.00336413,-0.00257903,-0.00340758,0.00831214,-0.00198068, -0.00024241,-0.07312854,0.03612407,0.00291599,-0.02193717,-0.02066399, 0.00005326,0.00008489,0.00050601,0.00074892,-0.00042517,0.00034523,-0. 00158976,-0.01965135,0.02616035,0.00004037,-0.00004893,-0.00106113,0.0 0216175,-0.18212080,-0.00185572,-0.00957579,-0.02665912,0.00378724,0.0 0987050,-0.02611907,0.00512790,-0.00279927,0.44431660,0.00346106,-0.00 104521,-0.00311274,0.02193618,-0.00130311,-0.03046371,0.00216534,0.044 71115,-0.15259804,0.00029249,-0.02834617,-0.00821345,-0.00010864,0.000 13129,0.00028906,0.00029064,-0.00048413,-0.00054957,0.00065320,0.01370 150,-0.00845204,0.00022398,-0.00057287,-0.00282242,0.00010700,-0.00974 726,-0.05820868,0.00201538,0.00977266,0.00265474,-0.00283809,0.0122324 3,0.00221821,-0.00118593,0.01734462,0.44680101,-0.00010499,0.00007119, 0.00003390,0.00012258,-0.00014210,0.00015830,0.00010133,0.00101524,-0. 00871020,0.00000600,0.00030153,0.00007066,0.00003032,0.00000187,0.0000 3902,0.00006555,0.00004453,0.00010237,0.00013083,0.00035116,-0.0001613 9,0.00001023,-0.00004059,0.00005599,-0.00081366,-0.00880308,-0.0032761 5,-0.00008803,-0.00010109,-0.00000315,0.00094317,0.00035908,0.00014990 ,-0.14275072,-0.04734305,-0.07613396,0.16769222,0.00006468,0.00010718, 0.00007285,0.00023858,-0.00009291,-0.00054636,0.00486826,0.00434757,0. 00558543,-0.00013263,-0.00165487,0.00006938,0.00001672,-0.00001168,-0. 00003139,0.00005419,0.00006759,-0.00001639,0.00031768,0.00008399,0.000 68751,0.00002421,-0.00008308,-0.00025287,-0.02068382,-0.02522818,-0.01 485435,-0.00012206,-0.00196297,-0.00002541,-0.00032350,-0.00054656,-0. 00030863,-0.04577673,-0.05284476,-0.03191635,0.05834472,0.07346139,-0. 00015233,-0.00013214,0.00007104,0.00006126,-0.00017089,-0.00119602,-0. 02059395,-0.00088075,-0.03030994,0.00014308,-0.00000708,-0.00026518,0. 00006968,-0.00004531,-0.00009356,-0.00005170,0.00008317,-0.00010981,-0 .00034250,0.00043167,-0.00028897,-0.00000461,-0.00006385,0.00003730,-0 .00465947,-0.00777305,0.00034870,-0.00001647,-0.00021544,0.00005157,0. 00010999,0.00019401,0.00072269,-0.07354138,-0.03245481,-0.08480887,0.0 9501271,0.03883266,0.11273130,0.00000174,-0.00013033,-0.00009045,-0.00 009444,0.00005865,0.00007793,-0.00350786,-0.00104874,0.01198932,-0.000 00660,-0.00024053,-0.00007249,-0.00003496,0.00001722,0.00004632,0.0000 0256,-0.00002284,0.00006145,0.00005570,-0.00038626,0.00019471,0.000014 39,0.00005158,-0.00006942,-0.00235161,0.01008361,0.00328802,0.00096149 ,-0.00032953,-0.00012153,-0.00009711,0.00018307,-0.00000611,-0.1586846 8,0.04826175,0.06793186,-0.02532692,0.00308954,0.00401097,0.18918719,- 0.00000804,0.00015998,0.00013672,0.00006569,-0.00040058,0.00118349,-0. 00568676,0.00422271,0.00532683,0.00008138,-0.00164536,0.00008867,0.000 00037,-0.00003227,-0.00011475,-0.00009338,0.00011033,-0.00005516,-0.00 038409,0.00005647,0.00063968,0.00000132,-0.00008880,-0.00025834,0.0226 0330,-0.02412546,-0.01224435,0.00038881,-0.00057342,-0.00026528,0.0001 6065,-0.00195860,0.00002641,0.04703415,-0.05094540,-0.02546187,-0.0039 0636,0.00461630,0.00113616,-0.05921921,0.07071561,-0.00011013,-0.00023 210,-0.00005276,0.00000831,0.00111227,-0.00260247,0.02370313,-0.000297 88,-0.02721274,0.00010049,0.00009136,-0.00044226,0.00005342,0.00000818 ,0.00018285,0.00029447,-0.00010284,0.00005553,0.00036830,0.00044019,-0 .00028852,-0.00000465,-0.00004006,0.00001577,0.00454883,-0.00623382,0. 00115251,-0.00009456,0.00014716,0.00064993,0.00001130,-0.00016314,0.00 005642,0.06631219,-0.02603091,-0.06859173,-0.00752715,0.00128349,0.005 90938,-0.08692766,0.03095906,0.09270662,-0.00045395,0.00006696,-0.0002 6425,-0.00046385,-0.00005573,-0.00031265,-0.00298894,0.00060369,0.0016 8759,-0.00292318,-0.00079184,0.00160696,-0.00003084,-0.00003433,0.0000 7034,-0.00004176,0.00003007,0.00008153,0.00006473,-0.00000748,0.000088 40,0.00004518,0.00000900,0.00008795,-0.00118977,0.00019617,-0.00011200 ,-0.00057671,0.00038501,-0.00084677,-0.00003339,-0.00000557,0.00000694 ,-0.00120477,-0.00021771,-0.00012228,-0.00002878,0.00000490,0.00000523 ,-0.00052908,-0.00032797,-0.00085282,0.48036430,-0.00036337,0.00006302 ,-0.00130871,0.00037255,-0.00000716,0.00134654,0.00142759,-0.00184881, -0.00055930,-0.00125476,-0.00190462,0.00036164,-0.00031287,-0.00013592 ,0.00024485,0.00030322,-0.00011168,-0.00026431,-0.00059383,-0.00026760 ,-0.00004660,0.00061020,-0.00022979,0.00003225,-0.00072510,-0.00021462 ,0.00027005,0.00117548,0.00011223,0.00084292,0.00014719,-0.00002193,-0 .00007158,0.00067549,-0.00014600,-0.00027712,-0.00014809,-0.00003413,0 .00006388,-0.00105683,0.00019813,-0.00082831,0.00378081,0.36748531,-0. 00028892,0.00049122,-0.00051602,-0.00023936,-0.00045253,-0.00043569,-0 .00215778,0.00039921,0.00079779,-0.00226545,-0.00072064,0.00078892,0.0 0012090,-0.00012082,0.00011716,0.00014615,0.00010316,0.00010376,-0.000 10285,0.00022317,-0.00005640,-0.00003903,-0.00024264,-0.00007448,0.000 14778,0.00029081,-0.00011791,-0.00146839,0.00058415,-0.00022551,0.0000 1595,-0.00001704,0.00005227,0.00022268,-0.00028815,-0.00017062,0.00000 173,0.00000945,0.00005986,-0.00155282,-0.00059050,-0.00035834,-0.04208 302,-0.00373560,0.43270414,-0.00002673,-0.00007482,-0.00000967,-0.0000 2457,0.00007627,0.00000305,-0.00020302,0.00011959,0.00010150,-0.000217 21,-0.00014605,0.00010386,-0.00003570,0.00002735,0.00000604,-0.0000337 9,-0.00002957,0.00000270,0.00001263,-0.00005241,0.00000878,0.00001201, 0.00005041,0.00001427,0.00016641,-0.00004901,0.00007427,-0.00009872,0. 00005344,-0.00006854,-0.00001983,0.00002395,-0.00001778,0.00016225,0.0 0004723,0.00007753,-0.00001933,-0.00002289,-0.00001994,-0.00009522,-0. 00005023,-0.00007326,-0.19187590,-0.00024090,-0.04835693,0.24861705,0. 00013688,-0.00006831,0.00017090,-0.00014914,-0.00005367,-0.00018195,-0 .00059609,0.00028905,0.00048869,0.00055824,0.00034033,-0.00043196,0.00 003105,0.00002270,-0.00002007,-0.00003109,0.00002074,0.00002255,0.0000 3261,0.00004093,0.00002284,-0.00003210,0.00004110,-0.00001960,-0.00007 095,-0.00000159,-0.00003774,0.00005043,0.00001361,0.00000302,-0.000007 81,0.00000311,0.00000076,0.00009164,-0.00000028,0.00003973,0.00000826, 0.00000216,-0.00000094,-0.00006147,0.00000497,-0.00000354,0.00004999,- 0.03549367,-0.00005529,0.00098404,0.04617125,0.00014954,-0.00000006,0. 00006438,0.00013627,-0.00000631,0.00004753,0.00019656,-0.00003515,-0.0 0023560,0.00024850,0.00009563,-0.00027267,-0.00001790,0.00002154,-0.00 000333,-0.00002014,-0.00001980,-0.00000326,-0.00001336,-0.00002471,0.0 0000995,-0.00001722,0.00002712,0.00001037,-0.00016846,0.00000530,0.000 00252,0.00008512,-0.00005611,-0.00001186,-0.00001265,-0.00000562,-0.00 000213,-0.00016048,-0.00001102,0.00000538,-0.00001208,0.00000565,-0.00 000168,0.00007796,0.00006047,-0.00000672,-0.05457937,-0.00015459,-0.05 086802,0.04824522,0.00043966,0.05328854,-0.00000689,-0.00001662,-0.000 06615,-0.00000987,0.00002129,-0.00006378,0.00016114,0.00002755,-0.0000 0351,0.00017306,-0.00001730,-0.00001315,0.00000584,0.00000859,0.000027 32,0.00000619,-0.00001074,0.00002611,0.00002179,-0.00002557,0.00000105 ,0.00002190,0.00002626,0.00000378,-0.00068319,0.00010022,0.00006961,0. 00010072,0.00034275,-0.00025655,-0.00003571,0.00002590,-0.00002769,-0. 00066661,-0.00012872,0.00005852,-0.00003458,-0.00002450,-0.00002943,0. 00010704,-0.00031507,-0.00028389,-0.04388790,0.00155756,-0.03878812,-0 .00627055,0.00076653,-0.02080059,0.04628927,-0.00007032,0.00003095,0.0 0002309,0.00007840,0.00003944,-0.00001387,0.00035806,-0.00010677,-0.00 024740,-0.00033837,-0.00014512,0.00022352,0.00000036,-0.00000311,-0.00 001020,-0.00000250,-0.00000653,0.00000858,0.00003085,-0.00000845,0.000 00945,-0.00002880,-0.00000416,-0.00000871,0.00036614,0.00003282,-0.000 00390,-0.00011457,0.00002029,0.00008961,0.00001054,0.00000455,0.000017 13,-0.00038870,0.00001814,0.00001324,-0.00000862,0.00000511,-0.0000200 6,0.00008264,0.00001255,-0.00011648,0.00130386,-0.02811076,0.00729774, 0.00015454,0.00663054,0.00038962,-0.00137308,0.04773575,-0.00010558,0. 00004416,-0.00008267,-0.00009731,-0.00003612,-0.00008817,-0.00009251,- 0.00005980,0.00011271,-0.00012656,0.00003268,0.00013916,0.00002699,-0. 00002414,0.00002013,0.00002610,0.00002251,0.00002320,-0.00001143,0.000 03808,-0.00001123,-0.00001300,-0.00003781,-0.00001563,0.00002103,0.000 02520,-0.00005211,0.00036155,-0.00010663,0.00021071,-0.00003380,-0.000 00219,0.00002719,-0.00001343,-0.00001780,-0.00005335,-0.00003470,-0.00 000092,0.00002551,0.00036672,0.00009987,0.00021067,-0.03336378,0.00738 437,-0.19700173,-0.00772203,0.00059900,-0.00879607,0.02899581,-0.00910 343,0.25177856,-0.00038122,0.00033947,0.00068070,-0.00303715,-0.001686 41,-0.00304918,-0.04307826,0.00095580,0.00189570,0.00025483,0.00141805 ,0.00034637,0.00062918,-0.00017808,-0.00001339,-0.00009647,0.00056567, 0.00047775,0.00054030,0.00104760,0.00023359,-0.00044183,-0.00023037,-0 .00005753,0.00077786,0.00062594,-0.00071528,-0.00075669,-0.00016129,-0 .00002784,0.00001809,-0.00006969,0.00020675,-0.00120696,0.00004125,-0. 00077366,0.00015163,0.00004235,0.00034703,-0.00041673,-0.00007197,0.00 033014,-0.07957407,-0.03860977,0.03954139,-0.02330863,-0.02891345,0.01 136968,0.00227122,-0.00938636,0.00469338,0.33214171,-0.00027035,0.0000 6229,0.00046690,-0.00153197,0.00003833,-0.00128266,-0.00488796,0.00564 427,0.00448711,-0.00050932,-0.00148301,0.00035844,0.00021090,0.0000048 2,-0.00001328,-0.00020777,0.00014651,0.00030572,0.00084034,0.00000126, 0.00015286,0.00008252,-0.00001559,0.00021128,0.00087115,0.00005711,-0. 00003300,-0.00044578,-0.00006777,-0.00022129,-0.00007963,0.00002517,0. 00004080,0.00024756,0.00061391,0.00041683,0.00010668,-0.00004005,0.000 00910,0.00023484,-0.00043027,0.00032352,-0.04429027,-0.16824464,0.0640 5445,-0.01579360,-0.00545354,0.00266737,-0.00679813,-0.01379041,0.0174 2516,0.00538216,0.35898739,-0.00011640,-0.00028898,-0.00002769,-0.0009 0264,0.00054978,0.00118225,0.00069888,0.00005863,0.00726603,-0.0003963 9,-0.00067694,-0.00027133,-0.00026462,0.00007710,-0.00003785,-0.000217 45,-0.00006388,-0.00018585,0.00021079,-0.00048098,-0.00030926,0.000325 21,0.00009874,0.00010714,-0.00084038,-0.00000927,0.00024144,0.00050823 ,-0.00008492,0.00003411,0.00003404,0.00003739,-0.00005242,-0.00233408, 0.00099783,-0.00035131,-0.00003905,-0.00012876,0.00018046,0.00128783,- 0.00028065,0.00008904,0.03666615,0.05724914,-0.06477787,0.00359647,0.0 0430537,0.00343047,0.01376918,0.02738815,-0.01990817,-0.15359689,-0.05 944267,0.15595258,-0.00314280,0.00186452,-0.00292168,-0.00037770,-0.00 041653,0.00065984,0.00028198,-0.00138830,0.00022843,-0.04314946,-0.002 70491,0.00186606,-0.00008434,-0.00061590,0.00043164,0.00062925,0.00019 847,0.00000372,-0.00044577,0.00022016,-0.00002959,0.00060084,-0.001045 50,0.00014024,-0.00119936,-0.00002945,-0.00076425,-0.00040921,0.000040 99,0.00034656,0.00015669,-0.00006809,0.00034225,0.00082287,-0.00053181 ,-0.00076960,0.00001370,0.00004958,0.00021341,-0.00077468,0.00014131,- 0.00002063,-0.08219371,0.03720694,0.04526372,-0.02469542,0.02709520,0. 01408281,0.00176800,0.00931179,0.00611100,0.01262492,0.01254173,-0.006 39695,0.33206492,0.00150755,0.00009156,0.00107956,0.00026619,0.0000736 9,-0.00043562,0.00060223,-0.00152958,-0.00046611,0.00323136,0.00614731 ,-0.00453245,0.00021951,0.00015357,-0.00025877,-0.00016550,0.00001081, 0.00001763,-0.00012700,0.00001771,-0.00022126,-0.00083597,-0.00009284, -0.00012384,-0.00009034,0.00073477,-0.00033950,-0.00035281,-0.00043176 ,-0.00036096,-0.00009593,-0.00005472,-0.00001979,-0.00076434,0.0000125 7,-0.00001024,0.00007558,0.00003578,-0.00002600,0.00037436,-0.00007811 ,0.00020923,0.04314181,-0.15357048,-0.07114804,0.01475522,-0.00336895, -0.00296085,0.00587334,-0.00920458,-0.01627030,-0.00900049,-0.07785120 ,0.00247898,0.00842147,0.34671525,-0.00074102,-0.00068320,0.00123475,- 0.00010072,0.00029518,-0.00004254,-0.00036416,0.00054829,-0.00025251,0 .00107690,-0.00013736,0.00683383,-0.00019996,0.00008953,-0.00020503,-0 .00027965,-0.00008131,-0.00004382,0.00031860,-0.00009694,0.00007773,0. 00011674,0.00050926,-0.00027570,-0.00231732,-0.00097044,-0.00047849,0. 00125135,0.00027305,0.00008320,-0.00005218,0.00010557,0.00019006,-0.00 091612,-0.00003823,0.00024128,0.00004234,-0.00002812,-0.00005863,0.000 54365,0.00009039,0.00006240,0.04271448,-0.06442989,-0.07683450,0.00517 454,-0.00486509,0.00273331,0.01521940,-0.02594253,-0.02399095,-0.00718 960,-0.01094305,0.01002690,-0.15556200,0.07236988,0.16830710,-0.004853 11,0.00204749,-0.00048250,-0.04406284,0.00273155,-0.00073073,-0.106991 37,-0.03418610,-0.05073972,-0.00423421,0.02144366,-0.00503165,-0.00031 500,0.00003687,0.00050614,-0.00104401,0.00005401,0.00008141,-0.0059640 5,-0.01318990,-0.00716328,-0.00161593,0.00070036,-0.00123253,-0.001046 83,0.00078583,-0.00050144,0.00053777,0.00009758,0.00002489,-0.00001306 ,0.00006974,-0.00013382,-0.00374004,0.00251644,-0.01540813,-0.00015956 ,-0.00019106,-0.00006082,0.00124824,-0.00032799,-0.00005337,-0.0331293 4,-0.03928826,0.02051510,-0.00111613,-0.00062514,0.00037395,0.00065511 ,0.00306624,0.00058990,-0.15937831,0.04669282,0.06507836,-0.02120374,- 0.02144587,0.01272069,0.45266970,0.00330050,-0.00268126,-0.00029935,0. 00302945,0.00660149,0.00402602,-0.02509408,-0.06838911,-0.02163037,0.0 1800927,-0.02379284,0.00842693,-0.00024728,-0.00003354,-0.00015031,0.0 0046767,-0.00045003,-0.00081759,-0.02325750,-0.01689029,-0.01536037,0. 00070157,-0.00036156,0.00054771,0.00054269,-0.00059410,0.00144224,-0.0 0012097,-0.00003236,0.00013653,0.00001436,-0.00005905,-0.00017739,0.00 424170,0.00462119,0.00278548,-0.00021756,-0.00024940,0.00105780,-0.000 05074,0.00018266,-0.00048776,-0.03012061,0.01192773,0.01273718,-0.0013 3900,-0.00472489,0.00156095,-0.00095292,-0.00199556,0.00042280,0.04833 413,-0.07321474,-0.01676417,-0.02923873,-0.03491823,0.01233163,0.02308 715,0.45228466,0.00066504,-0.00011815,0.00067983,0.00026413,0.00227814 ,0.00632495,-0.04828086,-0.02258497,-0.09039140,-0.00383551,0.01470675 ,0.00247735,-0.00010878,-0.00003987,-0.00035391,0.00065306,-0.00047787 ,-0.00092462,-0.00749322,-0.00819276,-0.00137443,-0.00160355,0.0003034 1,-0.00079834,-0.00131557,0.00135146,-0.00170928,-0.00014802,0.0000102 7,0.00000555,0.00005162,-0.00010348,0.00007639,-0.02233488,-0.00185634 ,-0.03132529,0.00021955,0.00142618,-0.00285178,-0.00087595,-0.00039289 ,-0.00151416,0.02227535,0.01274907,-0.01845272,-0.00073381,-0.00174655 ,0.00025413,0.00089194,0.00272159,-0.00093780,0.07178830,-0.01346771,- 0.06552429,0.01111266,0.01160473,-0.00111107,-0.00349904,-0.04292624,0 .43651733,0.00001899,0.00006736,0.00004079,-0.00068571,0.00001023,-0.0 0063942,-0.00675539,0.00315869,-0.02181704,-0.00002460,-0.00002878,-0. 00015629,-0.00002802,0.00002186,-0.00005257,-0.00005407,0.00002422,-0. 00009308,0.00002012,0.00003661,-0.00044562,0.00002370,0.00000188,0.000 03337,0.00004602,-0.00008729,0.00002363,-0.00006125,-0.00000651,0.0000 1102,0.00000427,-0.00001076,0.00002063,-0.00186344,-0.00079805,-0.0013 7147,0.00006538,0.00020711,-0.00037774,-0.00013285,-0.00000796,0.00018 538,-0.00213303,0.00383386,0.00369569,0.00013093,-0.00022391,0.0001632 9,-0.00034265,-0.00080502,0.00001347,-0.01529545,-0.01178562,0.0282327 1,0.00037564,0.00119403,-0.00032878,-0.02895818,0.00746111,-0.01340724 ,0.05142229,-0.00004925,0.00019797,0.00002472,0.00055038,-0.00043113,- 0.00020020,-0.00188219,0.00545007,-0.00383830,-0.00008285,-0.00197698, -0.00026475,0.00008378,-0.00002217,-0.00000640,0.00001879,0.00011343,0 .00000743,-0.00032547,0.00038770,-0.00057630,0.00027913,-0.00009633,0. 00019056,-0.00000631,0.00002521,-0.00013845,-0.00001229,-0.00001233,-0 .00000480,0.00000951,-0.00001304,0.00001408,-0.00093169,-0.00021102,-0 .00078085,0.00005462,0.00011754,-0.00016153,-0.00005440,0.00002609,0.0 0009155,0.00084877,-0.00257667,-0.00065786,-0.00004945,0.00010727,-0.0 0010109,0.00005838,0.00027383,0.00005690,-0.00049975,0.00728420,0.0002 8503,-0.00151295,-0.00137596,0.00036044,0.00464750,-0.06996492,0.07100 466,-0.00326908,0.08709787,0.00018858,0.00019383,-0.00006648,-0.000211 92,-0.00007211,-0.00051540,-0.01512023,0.00400457,-0.02190526,-0.00019 745,-0.00055460,-0.00005470,-0.00001477,0.00001779,0.00005197,-0.00000 291,-0.00010257,0.00007535,-0.00023147,-0.00035212,-0.00034319,0.00009 279,0.00006715,0.00008589,0.00011297,-0.00012113,0.00010433,-0.0000055 3,0.00001766,-0.00005100,-0.00002561,0.00001855,-0.00000070,-0.0011165 3,-0.00040375,-0.00065411,-0.00001001,0.00006746,-0.00025070,-0.000021 88,-0.00005287,0.00003893,0.00105231,-0.00141238,-0.00222485,0.0001184 3,0.00003202,0.00005999,0.00009828,0.00038801,-0.00016772,0.02010557,0 .00746915,-0.02406886,-0.00092675,-0.00128832,0.00052451,-0.01093780,0 .07007542,-0.16956229,0.00716450,-0.08650442,0.21888366,-0.04382914,-0 .00428007,-0.00093022,-0.00468035,-0.00205729,-0.00067856,-0.00300494, -0.02026725,-0.00667006,-0.10898532,0.03756597,-0.04808476,-0.00102577 ,-0.00007653,0.00004850,-0.00032092,-0.00009254,0.00049453,-0.00157410 ,-0.00062332,-0.00127684,-0.00716154,0.01416634,-0.00634947,-0.0035705 3,-0.00133213,-0.01554244,0.00123366,0.00036735,-0.00003893,-0.0001723 0,0.00019351,-0.00001293,-0.00100659,-0.00075486,-0.00052856,-0.000010 58,-0.00005476,-0.00014507,0.00053624,-0.00008176,0.00002091,-0.035236 84,0.03564175,0.02437157,-0.00118305,0.00069765,0.00049308,0.00072216, -0.00302616,0.00031967,-0.02280029,0.02049294,0.01511877,-0.15606703,- 0.05514757,0.05975020,-0.04128418,0.00162420,-0.00395918,0.00392920,0. 00202711,-0.00020708,0.45413350,-0.00466575,0.00695021,-0.00398179,-0. 00341202,-0.00286387,-0.00004284,-0.01696840,-0.02262714,-0.01090902,0 .02828583,-0.07053911,0.02180607,-0.00054218,-0.00059362,0.00085159,0. 00024750,-0.00004875,0.00019463,-0.00058942,-0.00032384,-0.00054163,0. 02420997,-0.01772530,0.01355679,-0.00239803,0.00428387,0.00005760,0.00 016795,0.00010224,0.00063686,0.00019319,-0.00002903,-0.00079533,-0.000 43680,-0.00038187,-0.00133248,-0.00001701,-0.00008631,0.00015779,0.000 15220,-0.00001672,-0.00013795,0.02635003,0.01606269,-0.00887261,0.0015 1720,-0.00463181,-0.00200881,0.00094319,-0.00176256,-0.00048230,0.0284 0380,-0.03084473,-0.01474802,-0.05741255,-0.07947280,0.01761672,0.0024 4248,-0.15631958,-0.00324386,0.00108457,-0.02384874,0.00874043,-0.0224 0253,0.44272531,-0.00002537,-0.00220395,0.00574139,0.00035227,-0.00018 894,0.00068895,-0.00495786,-0.01714150,0.00008330,-0.04651231,0.022825 90,-0.08623990,0.00058955,0.00052966,-0.00079935,-0.00008743,0.0000650 2,-0.00033285,-0.00165384,-0.00030939,-0.00087781,-0.00551085,0.006397 22,0.00065862,-0.02274559,0.00447326,-0.03115653,-0.00088011,0.0005152 0,-0.00141886,0.00028028,-0.00115452,-0.00305932,-0.00131928,-0.001267 26,-0.00196143,0.00004705,0.00008993,0.00010112,-0.00013465,-0.0000169 1,-0.00000847,0.02526899,-0.00884182,-0.02048131,-0.00064831,0.0012622 4,0.00022750,0.00106882,-0.00276446,-0.00123721,0.01422338,-0.01406172 ,-0.00358719,0.06637688,0.01453370,-0.06258233,-0.00387179,-0.00630024 ,-0.05580932,-0.00097836,0.02109184,-0.00072124,-0.00702510,0.04341250 ,0.44460964,-0.00066942,0.00004233,-0.00064442,0.00002001,-0.00007683, 0.00003441,-0.00003066,0.00010690,-0.00015542,-0.00675410,-0.00149160, -0.02218579,-0.00005269,-0.00002063,-0.00009496,-0.00002475,-0.0000169 7,-0.00005446,0.00003278,-0.00000154,0.00003956,0.00001023,-0.00000469 ,-0.00046675,-0.00192068,0.00087069,-0.00131845,-0.00013442,-0.0000146 7,0.00018791,0.00007322,-0.00017200,-0.00040095,0.00004317,0.00008586, 0.00002740,0.00000421,0.00000927,0.00002201,-0.00006178,0.00000386,0.0 0001129,-0.00197797,-0.00413890,0.00330039,0.00012253,0.00020863,0.000 18020,-0.00036567,0.00077908,0.00008868,0.00036169,-0.00110231,-0.0004 2145,-0.01559615,0.00836225,0.02912287,0.00400002,-0.00017512,-0.00032 722,0.00029800,0.00009772,0.00009670,-0.02864037,-0.00515238,-0.011857 46,0.05126271,-0.00053557,-0.00047255,0.00018415,0.00002515,0.00021447 ,0.00000292,0.00016499,-0.00202931,0.00007441,0.00289001,0.00528458,0. 00567796,-0.00002346,0.00010302,-0.00000776,-0.00008217,-0.00002363,-0 .00000225,-0.00028289,-0.00008003,-0.00020446,0.00033549,0.00030601,0. 00062194,0.00097948,-0.00026400,0.00077150,0.00005109,0.00003111,-0.00 008636,-0.00005478,0.00009840,0.00018209,-0.00000313,0.00000440,0.0001 2977,-0.00000661,-0.00000984,-0.00001426,0.00001114,-0.00001095,0.0000 0888,-0.00091958,-0.00292860,0.00071130,0.00003871,0.00010845,0.000110 81,-0.00008890,0.00033400,-0.00000930,0.00165176,-0.00143045,-0.000556 78,-0.00212776,0.00795501,0.00362591,-0.00116570,-0.02094573,-0.023005 13,-0.00007864,-0.00055220,-0.00022793,-0.00257981,-0.05800793,-0.0609 4617,0.00180114,0.07231547,-0.00026523,0.00006903,-0.00049081,0.000197 77,-0.00016123,-0.00008415,-0.00020062,0.00036275,0.00000407,-0.014800 44,-0.00193935,-0.02174107,-0.00000821,0.00010506,0.00008434,-0.000021 85,-0.00002531,0.00005015,0.00006888,-0.00007967,0.00006053,-0.0002127 3,0.00040531,-0.00025170,-0.00104037,0.00040299,-0.00054392,-0.0000186 5,0.00005144,0.00003549,-0.00001350,-0.00003483,-0.00023942,0.00010932 ,0.00011523,0.00012795,-0.00002574,-0.00002023,-0.00000384,-0.00000393 ,-0.00001409,-0.00005184,0.00092491,0.00138564,-0.00202850,0.00012350, -0.00002407,0.00006724,0.00010304,-0.00033869,-0.00020492,-0.00081671, 0.00107642,0.00059236,0.02021180,-0.00383160,-0.02443878,-0.00004289,- 0.01063705,-0.00369493,0.00008309,0.00010775,0.00076158,-0.00916711,-0 .05993407,-0.18183751,0.00481586,0.07295876,0.23382741||-0.00001838,-0 .00000813,0.00001603,-0.00001713,0.00000612,0.00002010,0.00001043,0.00 000780,-0.00000328,0.00001183,-0.00000807,0.00000045,0.00000150,-0.000 00111,0.00000161,0.00000091,0.00000119,0.00000115,-0.00000312,-0.00000 746,-0.00000415,-0.00000372,0.00000786,-0.00000198,0.00000280,0.000008 34,0.00000302,-0.00000065,-0.00000201,-0.00000290,-0.00000624,0.000004 34,-0.00000744,0.00000197,-0.00000847,0.00000220,-0.00000553,-0.000004 26,-0.00000773,-0.00000090,0.00000210,-0.00000152,0.00002409,0.0000016 6,-0.00001755,-0.00000795,0.00000012,0.00000314,0.00000137,-0.00000045 ,0.00001042,0.00000320,0.00001224,0.00002672,0.00000255,-0.00001665,0. 00002270,-0.00000097,-0.00002117,-0.00005448,0.00000302,-0.00001892,0. 00002216,-0.00000151,0.00002692,-0.00005353,0.00000245,0.00001800,0.00 002488|||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 06 18:36:05 2017.