Entering Link 1 = C:\G09W\l1.exe PID= 1756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevC.01 23-Sep-2011 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr3 Comp Lab\E3\E3 exo TS opt-frq-MO PM6.chk ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.75208 -1.08507 -0.47375 C -1.61351 -1.54726 0.09735 C -0.60545 -0.63867 0.63754 C -0.86158 0.78996 0.52884 C -2.08749 1.22447 -0.12436 C -2.99792 0.33541 -0.59171 H 0.82849 -2.17812 1.0798 H -3.51184 -1.76462 -0.85999 H -1.41898 -2.61463 0.19113 C 0.5943 -1.12296 1.09502 C 0.10604 1.7059 0.87935 H -2.25018 2.29923 -0.212 H -3.92384 0.65635 -1.06288 H 0.8908 1.50219 1.60019 O 1.44656 1.19738 -0.49917 S 1.98925 -0.15139 -0.61956 O 3.25442 -0.65017 -0.1892 H 0.0246 2.75381 0.61157 H 1.23128 -0.58035 1.7822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4607 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3723 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4554 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3777 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.5594 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0809 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.4145 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0849 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.9889 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.193 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4588 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.3829 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4264 calculate D2E/DX2 analytically ! ! R24 R(16,19) 2.5548 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8076 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.49 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7023 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5734 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.38 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0361 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4838 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4727 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6779 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3446 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6618 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 91.5785 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 120.4828 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 122.1289 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.6421 calculate D2E/DX2 analytically ! ! A16 A(4,5,12) 117.126 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 121.2278 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 120.1198 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 118.0297 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 121.8504 calculate D2E/DX2 analytically ! ! A21 A(3,10,7) 121.9516 calculate D2E/DX2 analytically ! ! A22 A(3,10,16) 97.2592 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.3006 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 104.9292 calculate D2E/DX2 analytically ! ! A25 A(7,10,19) 111.7569 calculate D2E/DX2 analytically ! ! A26 A(4,11,14) 123.5221 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 121.7874 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 113.5631 calculate D2E/DX2 analytically ! ! A29 A(4,15,14) 53.7756 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 102.7945 calculate D2E/DX2 analytically ! ! A31 A(4,15,18) 51.5803 calculate D2E/DX2 analytically ! ! A32 A(11,15,16) 122.977 calculate D2E/DX2 analytically ! ! A33 A(14,15,16) 107.5649 calculate D2E/DX2 analytically ! ! A34 A(14,15,18) 46.5081 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 149.8078 calculate D2E/DX2 analytically ! ! A36 A(10,16,15) 95.6536 calculate D2E/DX2 analytically ! ! A37 A(10,16,17) 99.0606 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 128.9282 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 88.1255 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 85.4575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9883 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8609 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0744 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2436 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.653 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8168 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2866 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5911 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7646 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.428 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.3985 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9025 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7434 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,15) -129.1725 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,5) 172.1834 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,11) 0.3426 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,15) 43.9135 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,7) -0.5281 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,16) 112.1483 calculate D2E/DX2 analytically ! ! D21 D(2,3,10,19) -159.3366 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,7) -173.4103 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,16) -60.7339 calculate D2E/DX2 analytically ! ! D24 D(4,3,10,19) 27.7812 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.8742 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) -178.8541 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 173.7302 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,12) -6.9981 calculate D2E/DX2 analytically ! ! D29 D(15,4,5,6) 113.9438 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,12) -66.7844 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,14) -26.3049 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,18) 166.6215 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,14) 162.029 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,18) -5.0446 calculate D2E/DX2 analytically ! ! D35 D(3,4,15,14) -98.9757 calculate D2E/DX2 analytically ! ! D36 D(3,4,15,16) 3.5726 calculate D2E/DX2 analytically ! ! D37 D(3,4,15,18) -158.4504 calculate D2E/DX2 analytically ! ! D38 D(5,4,15,14) 135.7037 calculate D2E/DX2 analytically ! ! D39 D(5,4,15,16) -121.7479 calculate D2E/DX2 analytically ! ! D40 D(5,4,15,18) 76.2291 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -1.3192 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 178.7883 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 179.4388 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -0.4537 calculate D2E/DX2 analytically ! ! D45 D(3,10,16,15) 49.8552 calculate D2E/DX2 analytically ! ! D46 D(3,10,16,17) -179.2113 calculate D2E/DX2 analytically ! ! D47 D(7,10,16,15) 175.7343 calculate D2E/DX2 analytically ! ! D48 D(7,10,16,17) -53.3322 calculate D2E/DX2 analytically ! ! D49 D(4,15,16,10) -23.1709 calculate D2E/DX2 analytically ! ! D50 D(4,15,16,17) -129.6331 calculate D2E/DX2 analytically ! ! D51 D(4,15,16,19) -47.0042 calculate D2E/DX2 analytically ! ! D52 D(11,15,16,10) 4.4266 calculate D2E/DX2 analytically ! ! D53 D(11,15,16,17) -102.0356 calculate D2E/DX2 analytically ! ! D54 D(11,15,16,19) -19.4067 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,10) 32.5138 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,17) -73.9484 calculate D2E/DX2 analytically ! ! D57 D(14,15,16,19) 8.6805 calculate D2E/DX2 analytically ! ! D58 D(18,15,16,10) 5.5687 calculate D2E/DX2 analytically ! ! D59 D(18,15,16,17) -100.8935 calculate D2E/DX2 analytically ! ! D60 D(18,15,16,19) -18.2646 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752082 -1.085066 -0.473753 2 6 0 -1.613511 -1.547256 0.097345 3 6 0 -0.605448 -0.638666 0.637544 4 6 0 -0.861576 0.789962 0.528843 5 6 0 -2.087485 1.224466 -0.124356 6 6 0 -2.997916 0.335408 -0.591706 7 1 0 0.828485 -2.178116 1.079799 8 1 0 -3.511841 -1.764615 -0.859987 9 1 0 -1.418976 -2.614634 0.191127 10 6 0 0.594297 -1.122960 1.095024 11 6 0 0.106038 1.705897 0.879353 12 1 0 -2.250183 2.299233 -0.211998 13 1 0 -3.923844 0.656347 -1.062875 14 1 0 0.890804 1.502191 1.600191 15 8 0 1.446563 1.197378 -0.499169 16 16 0 1.989247 -0.151390 -0.619555 17 8 0 3.254415 -0.650169 -0.189195 18 1 0 0.024602 2.753811 0.611573 19 1 0 1.231278 -0.580345 1.782196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355034 0.000000 3 C 2.458107 1.460665 0.000000 4 C 2.845161 2.492827 1.455471 0.000000 5 C 2.428519 2.820682 2.499637 1.455443 0.000000 6 C 1.446407 2.436348 2.860730 2.454832 1.355627 7 H 4.053238 2.706759 2.149805 3.459674 4.640090 8 H 1.090045 2.137144 3.457959 3.934287 3.391836 9 H 2.135138 1.089006 2.183018 3.466413 3.909619 10 C 3.696045 2.459635 1.372303 2.469696 3.766862 11 C 4.217727 3.761833 2.462044 1.377705 2.459827 12 H 3.431311 3.911077 3.472481 2.180590 1.090539 13 H 2.180048 3.397001 3.947181 3.453825 2.139110 14 H 4.926029 4.222472 2.783654 2.173912 3.452738 15 O 4.778997 4.153661 2.978913 2.559356 3.553972 16 S 4.834585 3.929663 2.924069 3.214367 4.331044 17 O 6.028940 4.958183 3.947426 4.419382 5.661657 18 H 4.860544 4.631093 3.450585 2.156121 2.709502 19 H 4.605563 3.444773 2.164992 2.797977 4.231604 6 7 8 9 10 6 C 0.000000 7 H 4.873713 0.000000 8 H 2.178575 4.772021 0.000000 9 H 3.436368 2.455884 2.491477 0.000000 10 C 4.227989 1.080939 4.592838 2.663717 0.000000 11 C 3.698214 3.955713 5.306487 4.633175 2.878775 12 H 2.135390 5.585122 4.304246 4.999950 4.637971 13 H 1.087357 5.933790 2.464136 4.306530 5.313761 14 H 4.613885 3.717439 6.008975 4.926337 2.689708 15 O 4.528239 3.777449 5.786999 4.818637 2.941390 16 S 5.010942 2.888389 5.737793 4.282611 2.414460 17 O 6.342320 3.135300 6.890150 5.083734 2.991484 18 H 4.053661 5.018901 5.923520 5.575024 3.948117 19 H 4.935595 1.791222 5.557050 3.700497 1.082766 11 12 13 14 15 11 C 0.000000 12 H 2.663620 0.000000 13 H 4.594970 2.494836 0.000000 14 H 1.084878 3.712830 5.566705 0.000000 15 O 1.988950 3.868137 5.426947 2.192964 0.000000 16 S 3.040184 4.913697 5.984448 2.977949 1.458826 17 O 4.074938 6.245005 7.348313 3.663497 2.603429 18 H 1.084648 2.461617 4.774239 1.815000 2.382898 19 H 2.703367 4.938557 6.016570 2.118019 2.900219 16 17 18 19 16 S 0.000000 17 O 1.426408 0.000000 18 H 3.716948 4.760252 0.000000 19 H 2.554785 2.825658 3.734036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752082 -1.085066 -0.473753 2 6 0 -1.613511 -1.547256 0.097345 3 6 0 -0.605448 -0.638666 0.637544 4 6 0 -0.861576 0.789962 0.528843 5 6 0 -2.087485 1.224466 -0.124356 6 6 0 -2.997916 0.335408 -0.591706 7 1 0 0.828485 -2.178116 1.079799 8 1 0 -3.511841 -1.764615 -0.859987 9 1 0 -1.418976 -2.614634 0.191127 10 6 0 0.594297 -1.122960 1.095024 11 6 0 0.106038 1.705897 0.879353 12 1 0 -2.250183 2.299233 -0.211998 13 1 0 -3.923844 0.656347 -1.062875 14 1 0 0.890804 1.502191 1.600191 15 8 0 1.446563 1.197378 -0.499169 16 16 0 1.989247 -0.151390 -0.619555 17 8 0 3.254415 -0.650169 -0.189195 18 1 0 0.024602 2.753811 0.611573 19 1 0 1.231278 -0.580345 1.782196 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148195 0.6901917 0.5923490 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.200681260466 -2.050478077622 -0.895263381685 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 -3.049093853885 -2.923890515875 0.183955433354 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 -1.144130925509 -1.206904175216 1.204783600613 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 -1.628142804750 1.492811471861 0.999368480242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.944775110305 2.313904946024 -0.234998740033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.665240298300 0.633828743319 -1.118162248237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.565609849765 -4.116042965822 2.040524431512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.636417647860 -3.334639636954 -1.625139864894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.681475902715 -4.940942601942 0.361177729548 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.123058589139 -2.122087115445 2.069295511885 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 C11 Shell 11 SP 6 bf 32 - 35 0.200382590741 3.223677848013 1.661736387080 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 H12 Shell 12 S 6 bf 36 - 36 -4.252229851121 4.344920220811 -0.400618117771 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.414990660497 1.240315491096 -2.008542620543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.683375424010 2.838729353668 3.023922793257 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 O15 Shell 15 SP 6 bf 39 - 42 2.733607752145 2.262716302491 -0.943292661078 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 S16 Shell 16 SPD 6 bf 43 - 51 3.759131987292 -0.286085794698 -1.170789231312 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.149953055789 -1.228641413186 -0.357526692763 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 H18 Shell 18 S 6 bf 56 - 56 0.046490776895 5.203948312885 1.155705523216 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 H19 Shell 19 S 6 bf 57 - 57 2.326778191385 -1.096693323355 3.367862398073 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 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4507841842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.344460708533E-02 A.U. after 22 cycles Convg = 0.7075D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.71D-02 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.06D-03 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.79D-03 LinEq1: Iter= 4 NonCon= 57 RMS=8.68D-05 Max=9.34D-04 LinEq1: Iter= 5 NonCon= 55 RMS=2.92D-05 Max=2.87D-04 LinEq1: Iter= 6 NonCon= 30 RMS=9.84D-06 Max=9.01D-05 LinEq1: Iter= 7 NonCon= 8 RMS=2.52D-06 Max=2.65D-05 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-07 Max=6.46D-06 Linear equations converged to 1.000D-06 1.000D-05 after 8 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17101 -1.10091 -1.08331 -1.01609 -0.98967 Alpha occ. eigenvalues -- -0.90350 -0.84714 -0.77447 -0.75124 -0.71700 Alpha occ. eigenvalues -- -0.63503 -0.61183 -0.59136 -0.56671 -0.54749 Alpha occ. eigenvalues -- -0.54155 -0.52885 -0.51819 -0.51222 -0.49628 Alpha occ. eigenvalues -- -0.48072 -0.45659 -0.44835 -0.43464 -0.43024 Alpha occ. eigenvalues -- -0.39875 -0.37713 -0.34557 -0.30962 Alpha virt. eigenvalues -- -0.03436 -0.01847 0.01992 0.03154 0.04180 Alpha virt. eigenvalues -- 0.08927 0.09995 0.14157 0.14290 0.15992 Alpha virt. eigenvalues -- 0.16851 0.18137 0.18702 0.19174 0.20476 Alpha virt. eigenvalues -- 0.20668 0.20958 0.21200 0.21488 0.22206 Alpha virt. eigenvalues -- 0.22388 0.22529 0.23781 0.27372 0.28336 Alpha virt. eigenvalues -- 0.28880 0.29495 0.32563 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17101 -1.10091 -1.08331 -1.01609 -0.98967 1 1 C 1S 0.00634 0.26454 -0.20481 0.37698 -0.13922 2 1PX 0.00445 0.07812 -0.04978 0.01923 -0.09221 3 1PY 0.00172 0.05611 -0.04018 0.06014 0.10634 4 1PZ 0.00192 0.03930 -0.02576 0.01018 -0.04554 5 2 C 1S 0.01681 0.28830 -0.19415 0.15899 -0.36618 6 1PX 0.00903 -0.00281 0.02363 -0.15912 -0.05127 7 1PY 0.00719 0.10514 -0.06258 0.02179 -0.01197 8 1PZ 0.00301 -0.00165 0.00981 -0.07873 -0.02505 9 3 C 1S 0.05903 0.36729 -0.16142 -0.26278 -0.32974 10 1PX 0.02666 -0.03402 0.05508 -0.15114 -0.04066 11 1PY 0.00737 0.04794 -0.00255 -0.07060 0.18889 12 1PZ -0.00127 -0.03127 0.02238 -0.06526 -0.00450 13 4 C 1S 0.04222 0.37198 -0.14661 -0.30052 0.26441 14 1PX 0.02011 -0.00698 0.05782 -0.17325 -0.04818 15 1PY -0.01077 -0.05326 0.03562 -0.02617 0.20975 16 1PZ 0.00151 -0.02328 0.01946 -0.07373 -0.03514 17 5 C 1S 0.01004 0.29169 -0.18785 0.11940 0.39362 18 1PX 0.00633 0.03336 0.00496 -0.14385 0.02083 19 1PY -0.00431 -0.09509 0.06675 -0.08489 0.00327 20 1PZ 0.00216 0.01559 0.00011 -0.07195 0.01081 21 6 C 1S 0.00529 0.25983 -0.19954 0.35283 0.20261 22 1PX 0.00391 0.09264 -0.05972 0.03498 0.05651 23 1PY -0.00083 -0.02153 0.01952 -0.06404 0.12870 24 1PZ 0.00163 0.04668 -0.03093 0.01784 0.02945 25 7 H 1S 0.02896 0.05155 -0.02525 -0.09635 -0.14035 26 8 H 1S 0.00107 0.07582 -0.06291 0.14551 -0.05692 27 9 H 1S 0.00638 0.08768 -0.05963 0.04314 -0.16897 28 10 C 1S 0.08062 0.17031 -0.05425 -0.28959 -0.31461 29 1PX 0.01442 -0.08630 0.03368 0.06825 0.10670 30 1PY 0.02626 0.04896 0.00024 -0.06713 0.00781 31 1PZ -0.02332 -0.03388 0.01026 0.01685 0.04154 32 11 C 1S 0.03751 0.20608 -0.01887 -0.36337 0.29076 33 1PX 0.00915 -0.05143 0.04874 0.05370 -0.08664 34 1PY -0.02393 -0.07756 0.00839 0.08519 -0.00795 35 1PZ -0.00552 -0.03140 -0.00620 0.00473 -0.03582 36 12 H 1S 0.00281 0.09120 -0.05684 0.02427 0.18161 37 13 H 1S 0.00079 0.07341 -0.06039 0.13410 0.08189 38 14 H 1S 0.02973 0.08240 0.00781 -0.15995 0.08849 39 15 O 1S 0.39301 0.26563 0.57173 0.14347 0.03204 40 1PX 0.10517 -0.01298 0.05286 0.07158 -0.02328 41 1PY -0.20792 -0.07258 -0.16708 -0.05184 0.01847 42 1PZ 0.00703 0.01495 -0.01604 -0.05559 0.02066 43 16 S 1S 0.62203 -0.01768 0.05267 0.03800 -0.01027 44 1PX 0.16018 -0.18919 -0.26166 0.00349 0.03688 45 1PY 0.11126 0.14115 0.30403 0.08882 0.01542 46 1PZ 0.12694 -0.01013 -0.04027 -0.04185 -0.01168 47 1D 0 -0.05508 0.00112 -0.01135 -0.01089 -0.00242 48 1D+1 0.02840 -0.01965 -0.02586 0.00207 0.00425 49 1D-1 -0.00720 0.01038 0.01732 0.00142 0.00203 50 1D+2 0.00803 -0.03322 -0.06624 -0.01782 0.00393 51 1D-2 -0.07680 0.00363 -0.00958 -0.01029 -0.00562 52 17 O 1S 0.49203 -0.29765 -0.44980 -0.04005 0.04948 53 1PX -0.23947 0.08639 0.12031 0.01061 -0.00345 54 1PY 0.12093 -0.02764 -0.02157 0.01152 0.00907 55 1PZ -0.06771 0.03767 0.04608 -0.00816 -0.00802 56 18 H 1S 0.00852 0.06960 -0.00655 -0.12922 0.13958 57 19 H 1S 0.04997 0.06280 -0.01425 -0.13321 -0.09818 6 7 8 9 10 O O O O O Eigenvalues -- -0.90350 -0.84714 -0.77447 -0.75124 -0.71700 1 1 C 1S 0.31762 0.25355 0.11767 0.12353 -0.20642 2 1PX 0.07619 -0.18132 -0.14253 0.00649 0.05778 3 1PY -0.16077 0.10135 0.16646 -0.12054 0.13365 4 1PZ 0.03773 -0.09332 -0.06993 0.00038 0.02921 5 2 C 1S 0.26561 -0.21190 -0.29922 -0.01177 0.13458 6 1PX -0.18232 -0.11027 -0.03273 -0.14619 0.20863 7 1PY -0.02827 -0.04606 0.19551 -0.05972 0.03175 8 1PZ -0.09049 -0.06103 -0.01209 -0.08140 0.10411 9 3 C 1S -0.16093 -0.15631 0.18290 -0.16828 0.14389 10 1PX -0.14194 0.24006 -0.00907 0.05163 -0.11511 11 1PY 0.04257 -0.04736 0.32467 0.05399 -0.11496 12 1PZ -0.05881 0.10770 0.00701 0.00273 -0.07526 13 4 C 1S 0.08834 -0.21290 0.23776 0.10446 -0.17168 14 1PX 0.15142 0.18152 0.09395 -0.07217 0.12733 15 1PY 0.13151 0.09766 -0.27459 0.11472 -0.07314 16 1PZ 0.06554 0.08356 0.05736 -0.02517 0.07281 17 5 C 1S -0.29968 -0.16383 -0.27893 0.08891 -0.11209 18 1PX 0.13604 -0.16672 0.07172 0.12789 -0.21252 19 1PY 0.04258 -0.01806 -0.18539 0.06784 -0.05960 20 1PZ 0.06686 -0.09021 0.04004 0.06979 -0.11027 21 6 C 1S -0.23970 0.32047 0.08763 -0.15187 0.20307 22 1PX -0.04448 -0.12971 -0.06794 0.04701 -0.07495 23 1PY -0.20965 -0.12265 -0.23045 -0.04358 0.11863 24 1PZ -0.02435 -0.06858 -0.03414 0.02435 -0.03878 25 7 H 1S -0.14071 0.16365 -0.17352 0.07136 -0.15548 26 8 H 1S 0.16095 0.17013 0.06566 0.09803 -0.17719 27 9 H 1S 0.11145 -0.08122 -0.25427 0.00994 0.07026 28 10 C 1S -0.32004 0.33867 -0.16400 0.09857 -0.24893 29 1PX 0.04192 0.08684 -0.06026 0.15263 -0.13163 30 1PY -0.00273 0.00570 0.15728 -0.00656 0.03437 31 1PZ 0.01300 0.05234 -0.02739 0.01574 -0.11194 32 11 C 1S 0.38366 0.25151 -0.15155 -0.06571 0.22036 33 1PX -0.00932 0.10411 -0.04932 -0.13638 0.12778 34 1PY 0.00704 0.03863 -0.18574 -0.03691 0.09327 35 1PZ 0.00145 0.05638 0.00179 0.00224 0.11125 36 12 H 1S -0.12427 -0.06336 -0.24558 0.06575 -0.06259 37 13 H 1S -0.11480 0.20398 0.04315 -0.10669 0.16347 38 14 H 1S 0.16704 0.18540 -0.07756 -0.07992 0.18630 39 15 O 1S 0.05116 -0.03608 -0.07962 -0.43370 -0.25866 40 1PX -0.04333 -0.05091 0.02031 0.09953 0.04761 41 1PY 0.04373 0.02447 -0.06453 -0.26111 -0.13224 42 1PZ 0.04572 0.07415 -0.03000 -0.05717 0.02374 43 16 S 1S -0.04217 0.00557 0.04932 0.44073 0.27528 44 1PX 0.04062 -0.04026 -0.00559 -0.07434 -0.00081 45 1PY 0.01180 -0.04953 0.01435 -0.02963 -0.00038 46 1PZ -0.01030 0.06353 -0.02090 -0.00922 -0.03686 47 1D 0 -0.00170 0.01096 -0.00294 0.00719 0.00049 48 1D+1 0.00419 -0.00628 -0.00006 -0.00642 -0.00159 49 1D-1 0.00403 0.00174 0.00008 -0.00279 0.00679 50 1D+2 0.00700 0.00558 0.00009 -0.00976 0.00325 51 1D-2 -0.00489 0.00896 -0.00361 0.00726 0.00243 52 17 O 1S 0.06912 -0.03444 -0.03228 -0.43434 -0.25766 53 1PX 0.00700 -0.01407 -0.01149 -0.20045 -0.13727 54 1PY 0.00669 -0.01333 0.01150 0.06020 0.06570 55 1PZ -0.00688 0.02421 -0.01433 -0.05269 -0.06850 56 18 H 1S 0.17851 0.12386 -0.17683 -0.04996 0.13654 57 19 H 1S -0.12507 0.21423 -0.06956 0.10253 -0.18623 11 12 13 14 15 O O O O O Eigenvalues -- -0.63503 -0.61183 -0.59136 -0.56671 -0.54749 1 1 C 1S -0.02939 -0.03069 -0.18213 -0.00288 -0.03019 2 1PX 0.27646 0.11592 0.12128 0.01313 -0.09453 3 1PY 0.17489 -0.27848 0.13002 0.00290 -0.09838 4 1PZ 0.14315 0.05935 0.06125 0.08385 0.00706 5 2 C 1S -0.01144 0.08003 0.17727 0.00469 0.00553 6 1PX -0.11848 -0.20702 0.05760 -0.08169 -0.01200 7 1PY 0.25435 -0.17487 -0.20480 -0.00993 -0.09511 8 1PZ -0.05415 -0.10094 0.02716 0.06920 0.07190 9 3 C 1S -0.10193 -0.03036 -0.21291 -0.00610 0.01859 10 1PX -0.14522 0.08198 -0.14533 -0.05876 -0.10503 11 1PY 0.07966 0.26163 0.03785 0.00924 0.10894 12 1PZ -0.06214 0.06001 -0.06424 0.20205 0.09921 13 4 C 1S -0.09584 -0.01447 0.20779 0.01376 0.07175 14 1PX -0.13011 0.17998 0.12245 -0.07921 -0.08382 15 1PY -0.13973 -0.20519 0.13273 0.00783 -0.11999 16 1PZ -0.06117 0.10360 0.04661 0.23286 0.06155 17 5 C 1S 0.00160 0.07679 -0.17452 -0.00353 -0.00206 18 1PX -0.01093 -0.24522 0.02706 -0.07705 0.00051 19 1PY -0.27771 0.07332 -0.22923 -0.03641 -0.03381 20 1PZ -0.00349 -0.12199 0.01084 0.08184 0.05866 21 6 C 1S -0.04596 -0.02284 0.19290 0.00917 0.00087 22 1PX 0.32436 0.01239 -0.13044 0.00618 -0.09529 23 1PY -0.05715 0.31257 0.03962 0.01799 0.07086 24 1PZ 0.16689 0.00961 -0.06808 0.08435 0.00015 25 7 H 1S 0.07755 -0.19774 0.17799 0.01861 0.02913 26 8 H 1S -0.24813 0.03134 -0.22266 -0.03068 0.07453 27 9 H 1S -0.18060 0.11425 0.23982 0.00351 0.07229 28 10 C 1S 0.07234 -0.06155 0.02724 0.05582 0.01236 29 1PX 0.25622 0.07843 0.27637 -0.05206 0.04835 30 1PY -0.01676 0.29471 -0.18619 -0.00352 -0.02020 31 1PZ 0.12329 0.07481 0.11257 0.22137 0.16362 32 11 C 1S 0.05208 -0.05974 -0.01661 0.06216 -0.02798 33 1PX 0.24046 0.17091 -0.21642 -0.08206 0.06609 34 1PY 0.10915 -0.28384 -0.26362 0.01863 0.00989 35 1PZ 0.10089 0.12758 -0.08831 0.28472 0.04062 36 12 H 1S -0.17634 0.10907 -0.25369 -0.02413 -0.02895 37 13 H 1S -0.25978 0.03826 0.20199 -0.02066 0.07353 38 14 H 1S 0.18468 0.15568 -0.12165 0.11897 0.04142 39 15 O 1S 0.01243 -0.03098 0.00995 -0.14339 0.23511 40 1PX -0.02320 -0.04866 -0.04756 0.43561 0.08223 41 1PY 0.04796 -0.05493 -0.04741 -0.12884 0.50136 42 1PZ 0.12839 0.15713 -0.03074 -0.27522 -0.03500 43 16 S 1S 0.00363 -0.03988 -0.02112 -0.09256 -0.00067 44 1PX -0.01209 -0.05907 -0.04149 0.15749 0.34826 45 1PY -0.04370 -0.00312 -0.01349 0.34490 -0.12494 46 1PZ 0.10624 0.13458 0.01589 -0.22802 -0.10508 47 1D 0 0.01390 0.01101 0.00005 -0.01970 -0.00044 48 1D+1 -0.00068 -0.00435 0.00188 -0.01078 0.01799 49 1D-1 0.00594 0.01325 -0.00596 0.00390 -0.01458 50 1D+2 0.00228 0.00175 -0.00703 -0.04353 0.05198 51 1D-2 0.00859 -0.00067 -0.01062 0.03645 0.02567 52 17 O 1S -0.04679 0.03982 0.03677 0.12024 -0.31557 53 1PX -0.05723 0.01485 0.01818 0.33671 -0.35409 54 1PY -0.00443 -0.01749 -0.04556 0.18067 0.18509 55 1PZ 0.05593 0.10285 0.04104 -0.10182 -0.30733 56 18 H 1S 0.06415 -0.23759 -0.16526 -0.00384 -0.01261 57 19 H 1S 0.18792 0.13488 0.10524 0.09806 0.08620 16 17 18 19 20 O O O O O Eigenvalues -- -0.54155 -0.52885 -0.51819 -0.51222 -0.49628 1 1 C 1S -0.02762 0.02289 0.03964 -0.05863 0.00828 2 1PX -0.24542 0.21454 0.16055 0.08820 -0.09830 3 1PY 0.00407 0.06187 0.16132 -0.04171 0.30264 4 1PZ -0.09249 0.12968 0.06270 0.03385 0.12249 5 2 C 1S 0.01322 0.06995 -0.00158 0.04963 0.06107 6 1PX 0.20588 -0.08815 -0.08329 -0.08145 0.06625 7 1PY -0.05921 0.43303 0.01169 -0.11557 -0.10372 8 1PZ 0.14047 -0.00915 -0.06219 -0.04352 0.21441 9 3 C 1S 0.02086 0.05235 -0.03521 0.02999 -0.03328 10 1PX -0.20630 -0.21791 0.22640 0.09390 -0.00849 11 1PY -0.01724 0.00274 -0.16212 0.11200 -0.17098 12 1PZ -0.05303 -0.05754 0.08879 0.05621 0.18824 13 4 C 1S 0.05022 -0.03507 -0.02887 -0.00620 -0.05759 14 1PX -0.23073 0.12202 0.18153 -0.08396 -0.13356 15 1PY -0.06648 0.01810 0.25574 -0.05601 0.18825 16 1PZ -0.04934 0.08651 0.04958 -0.10834 0.13072 17 5 C 1S 0.02801 -0.06618 -0.00993 -0.06976 0.03751 18 1PX 0.17809 -0.03195 -0.06162 0.06346 0.05821 19 1PY 0.05370 0.45070 -0.00696 -0.11788 0.11556 20 1PZ 0.13462 -0.00487 -0.05966 -0.00786 0.20114 21 6 C 1S -0.02255 -0.03299 0.03957 0.05082 0.02461 22 1PX -0.17801 -0.30472 0.16894 -0.08503 -0.02777 23 1PY -0.09556 -0.02637 -0.09230 0.06900 -0.30267 24 1PZ -0.05728 -0.14305 0.06309 -0.07009 0.15309 25 7 H 1S 0.02472 0.02173 -0.07979 -0.26106 -0.27730 26 8 H 1S 0.13448 -0.15975 -0.15673 -0.06977 -0.12233 27 9 H 1S 0.08515 -0.27950 -0.02689 0.08674 0.12609 28 10 C 1S -0.05146 0.01445 0.01433 0.03325 -0.03380 29 1PX 0.13150 0.16851 -0.23601 0.03581 -0.05445 30 1PY -0.04575 0.00367 0.06721 0.41445 0.35914 31 1PZ 0.06716 0.13277 -0.09425 0.12638 0.16029 32 11 C 1S -0.04127 -0.02257 -0.00768 -0.02562 -0.03463 33 1PX 0.15170 -0.10787 -0.18125 -0.15729 -0.00045 34 1PY 0.03785 -0.01941 -0.19154 0.44374 -0.11354 35 1PZ 0.10790 -0.05530 -0.12477 -0.25295 0.12930 36 12 H 1S 0.02696 0.29748 -0.00426 -0.12086 0.08861 37 13 H 1S 0.09601 0.20835 -0.12561 0.12006 -0.08559 38 14 H 1S 0.12315 -0.08884 -0.13417 -0.26792 0.07637 39 15 O 1S -0.08744 0.01828 0.00879 -0.02838 0.06327 40 1PX 0.21633 0.02110 0.20002 0.04307 -0.13800 41 1PY -0.05992 0.03199 0.15167 0.01034 -0.01279 42 1PZ 0.37192 -0.01744 0.25033 -0.04737 -0.04752 43 16 S 1S -0.08988 -0.01743 -0.09935 -0.00788 0.02649 44 1PX 0.03234 0.02613 0.21438 -0.00491 -0.08813 45 1PY 0.15383 0.00247 0.14044 0.05861 -0.15230 46 1PZ 0.37444 0.03041 0.23460 0.07124 -0.01510 47 1D 0 0.03228 0.00459 0.02070 0.01580 -0.00683 48 1D+1 0.01665 0.00747 0.02488 0.01140 0.00062 49 1D-1 0.03493 -0.00568 0.02470 -0.00835 -0.01605 50 1D+2 -0.02259 -0.00134 0.02793 0.00065 -0.01195 51 1D-2 0.04784 0.00357 0.06268 0.02204 -0.05337 52 17 O 1S -0.01612 -0.02165 -0.12997 0.00984 0.00190 53 1PX -0.00999 -0.03477 -0.10951 0.02214 -0.12527 54 1PY 0.17854 0.02093 0.36989 0.07886 -0.25422 55 1PZ 0.36212 0.03208 0.14266 0.12424 -0.01997 56 18 H 1S -0.02349 -0.00022 -0.11231 0.36114 -0.12727 57 19 H 1S 0.06176 0.13556 -0.10968 0.21648 0.16834 21 22 23 24 25 O O O O O Eigenvalues -- -0.48072 -0.45659 -0.44835 -0.43464 -0.43024 1 1 C 1S 0.00897 -0.02856 0.00923 0.01438 -0.00996 2 1PX -0.10092 0.29262 0.04676 -0.00478 0.02747 3 1PY -0.17199 0.02260 0.02073 0.29460 -0.09007 4 1PZ 0.27560 0.07114 -0.28258 0.07364 0.02401 5 2 C 1S -0.04682 -0.00668 0.00704 -0.02322 0.00430 6 1PX -0.21386 -0.24101 0.19968 -0.08153 -0.02460 7 1PY 0.07104 -0.07178 0.00203 -0.31137 0.08733 8 1PZ 0.20242 -0.23124 -0.17809 0.00411 -0.01352 9 3 C 1S 0.03740 -0.04993 0.01721 -0.00117 -0.01724 10 1PX -0.07047 0.27831 -0.01213 0.05878 0.02986 11 1PY 0.01511 0.05799 0.00436 0.34604 -0.11753 12 1PZ 0.20650 0.03034 -0.12694 0.02425 -0.00857 13 4 C 1S 0.02442 0.06412 -0.00413 0.01689 -0.01081 14 1PX -0.04935 -0.27737 0.07152 0.10063 -0.12233 15 1PY -0.00780 0.00309 0.00812 -0.32582 0.09555 16 1PZ 0.28556 -0.04888 0.11582 0.06470 -0.05788 17 5 C 1S -0.03223 -0.00157 -0.00390 -0.01017 0.02151 18 1PX -0.24643 0.26037 -0.04181 -0.09951 0.09903 19 1PY -0.11329 0.00076 0.01753 0.26523 -0.08505 20 1PZ 0.19806 0.17803 -0.15929 0.00999 0.07367 21 6 C 1S -0.00180 0.02950 -0.00353 0.01613 -0.00683 22 1PX -0.09580 -0.26424 0.19230 0.02520 -0.08857 23 1PY 0.18483 -0.02726 -0.01134 -0.28573 0.07590 24 1PZ 0.29211 -0.13850 -0.15080 0.09641 -0.02097 25 7 H 1S 0.10662 0.02968 -0.03497 0.15420 -0.03935 26 8 H 1S 0.06870 -0.22312 0.05269 -0.17313 0.01912 27 9 H 1S -0.09340 0.00167 0.01812 0.23806 -0.07690 28 10 C 1S -0.01956 0.05032 -0.02247 -0.01820 0.01315 29 1PX -0.11797 -0.17993 0.09889 0.04401 -0.05096 30 1PY -0.19007 -0.03590 0.05633 -0.18824 0.04287 31 1PZ -0.04495 -0.24181 -0.03874 -0.09070 -0.02074 32 11 C 1S 0.01762 -0.03896 0.03511 -0.02481 0.00990 33 1PX -0.19023 0.14094 -0.14901 0.05962 0.09141 34 1PY 0.11276 0.04261 0.00495 0.14303 -0.08151 35 1PZ 0.01371 0.21527 0.18578 -0.01936 0.12192 36 12 H 1S -0.08874 -0.04534 0.02801 0.24108 -0.08247 37 13 H 1S 0.00542 0.24436 -0.08662 -0.11571 0.08782 38 14 H 1S -0.12499 0.16455 0.02530 -0.03222 0.13502 39 15 O 1S 0.03996 0.02845 0.05878 -0.00944 0.00628 40 1PX 0.00419 0.19880 0.34229 -0.11661 -0.44796 41 1PY -0.02819 0.07133 0.18823 0.01974 0.01402 42 1PZ 0.00064 0.03327 -0.39113 -0.16244 -0.47591 43 16 S 1S -0.00372 0.00721 -0.02510 0.01435 -0.00023 44 1PX -0.08569 -0.01301 0.00219 -0.02007 -0.04491 45 1PY -0.09493 -0.06317 -0.06564 0.02741 0.04482 46 1PZ 0.16663 0.00991 0.05674 0.00151 -0.01036 47 1D 0 0.00855 -0.00055 0.02600 0.01587 0.02945 48 1D+1 0.03924 -0.01179 0.06686 0.03624 0.10143 49 1D-1 -0.02548 -0.00048 -0.08643 -0.02803 -0.08207 50 1D+2 -0.04284 -0.05067 -0.09719 0.03536 0.11780 51 1D-2 -0.03281 0.00569 0.01200 0.02281 0.01783 52 17 O 1S -0.00800 0.00431 -0.01173 0.00328 -0.00408 53 1PX -0.21271 -0.03872 -0.24648 -0.00060 -0.07382 54 1PY -0.20428 -0.20408 -0.27800 0.18649 0.48251 55 1PZ 0.30003 0.00750 0.39711 0.15569 0.34029 56 18 H 1S 0.10026 -0.04423 -0.00325 0.11710 -0.09534 57 19 H 1S -0.15769 -0.17599 0.04297 -0.11824 0.00298 26 27 28 29 30 O O O O V Eigenvalues -- -0.39875 -0.37713 -0.34557 -0.30962 -0.03436 1 1 C 1S 0.00460 -0.00064 0.00209 0.00332 -0.00082 2 1PX 0.09958 -0.18115 0.08763 0.09179 -0.16269 3 1PY 0.01027 -0.00580 -0.00095 0.00071 -0.00053 4 1PZ -0.09998 0.37880 -0.16651 -0.15862 0.32009 5 2 C 1S -0.02677 -0.00228 -0.00381 -0.01038 -0.00781 6 1PX -0.11896 -0.22228 0.00396 0.12933 0.12358 7 1PY -0.04001 -0.00081 0.00194 -0.00399 -0.00773 8 1PZ 0.07376 0.41736 -0.01661 -0.29957 -0.27101 9 3 C 1S 0.01955 -0.01113 0.00330 0.00122 0.00980 10 1PX -0.11697 0.00901 -0.12332 -0.01328 0.12624 11 1PY 0.01698 -0.02403 -0.01157 -0.02156 0.03606 12 1PZ 0.40114 0.00478 0.25584 0.09131 -0.26979 13 4 C 1S 0.01170 -0.00609 0.01446 0.00007 0.00470 14 1PX -0.03415 0.17031 -0.12914 0.12888 0.03336 15 1PY -0.04804 0.00933 0.01625 -0.02506 -0.01944 16 1PZ 0.00689 -0.37941 0.28409 -0.27588 -0.06713 17 5 C 1S 0.00393 0.01378 -0.00472 0.01100 -0.01291 18 1PX 0.19226 0.18571 0.00918 -0.11083 0.13955 19 1PY 0.00770 -0.00627 -0.00135 0.00160 0.00410 20 1PZ -0.30792 -0.28674 -0.03686 0.25682 -0.31205 21 6 C 1S 0.00228 -0.00202 0.00210 -0.00277 0.00118 22 1PX 0.17416 0.02136 0.10445 -0.16339 -0.08746 23 1PY -0.01311 -0.00119 0.00511 -0.00558 -0.00070 24 1PZ -0.39150 -0.07824 -0.19333 0.30055 0.17526 25 7 H 1S 0.06204 -0.00456 0.00285 0.01932 0.00409 26 8 H 1S -0.03574 -0.00470 -0.00016 -0.00745 -0.00188 27 9 H 1S 0.00796 -0.00467 -0.00396 -0.00539 0.00531 28 10 C 1S -0.03578 -0.00145 -0.03035 -0.04754 -0.03891 29 1PX -0.27922 -0.00823 -0.06208 -0.25222 -0.18409 30 1PY -0.16992 0.00299 -0.03752 -0.11748 -0.07571 31 1PZ 0.35771 -0.01855 0.06754 0.41944 0.31986 32 11 C 1S -0.00433 0.02817 -0.03014 0.03195 -0.04320 33 1PX 0.03386 0.15802 -0.05711 0.23286 -0.29864 34 1PY 0.03142 -0.10097 0.01061 -0.10226 0.11676 35 1PZ -0.00207 -0.13713 0.02418 -0.30475 0.40849 36 12 H 1S 0.00795 -0.00449 -0.00271 0.00367 0.00476 37 13 H 1S 0.01757 0.01373 -0.00235 0.00610 -0.00313 38 14 H 1S 0.00655 0.06578 -0.05014 0.01934 -0.00789 39 15 O 1S -0.01689 -0.04263 0.02312 -0.07118 0.07819 40 1PX -0.14817 0.23492 -0.08780 0.06337 -0.06568 41 1PY -0.26408 0.21236 0.34478 0.05504 -0.02426 42 1PZ 0.03473 -0.13315 0.20685 -0.00995 0.20189 43 16 S 1S -0.13592 0.16079 0.43062 0.12588 0.03683 44 1PX 0.05512 -0.01812 -0.19326 0.05189 -0.02966 45 1PY 0.06433 -0.00858 -0.20093 0.07417 -0.14618 46 1PZ 0.04649 -0.11025 -0.12282 -0.18153 -0.14958 47 1D 0 -0.05590 0.06286 0.14205 0.04652 0.01732 48 1D+1 0.04037 0.00735 -0.04482 0.03197 0.01274 49 1D-1 -0.00624 -0.02197 0.05505 -0.00666 0.05518 50 1D+2 -0.00297 -0.05911 0.02014 -0.04912 0.01566 51 1D-2 -0.13780 0.10169 0.22960 0.02873 0.00536 52 17 O 1S -0.01993 0.01481 0.01928 0.00036 0.00203 53 1PX -0.25156 0.09122 0.38760 -0.02499 -0.00679 54 1PY -0.08956 -0.11403 0.08484 -0.13913 0.07162 55 1PZ 0.02422 0.20539 0.17897 0.22473 0.08648 56 18 H 1S 0.02164 -0.05011 -0.00623 -0.01750 -0.00207 57 19 H 1S -0.04602 -0.00758 -0.03607 0.02263 0.03690 31 32 33 34 35 V V V V V Eigenvalues -- -0.01847 0.01992 0.03154 0.04180 0.08927 1 1 C 1S 0.00007 0.00010 -0.00004 -0.00001 0.00087 2 1PX 0.03467 -0.13490 -0.02292 -0.19183 -0.13772 3 1PY -0.00033 -0.00197 -0.00188 -0.00126 -0.00267 4 1PZ -0.06713 0.26925 0.05009 0.38060 0.27764 5 2 C 1S -0.00740 0.00382 0.01395 0.00643 -0.00012 6 1PX 0.03147 0.12684 0.15388 0.13005 0.13577 7 1PY -0.00608 0.00492 0.01493 0.00806 0.00030 8 1PZ -0.08325 -0.24217 -0.26407 -0.24093 -0.26713 9 3 C 1S 0.00164 -0.00505 0.00384 -0.03211 0.03182 10 1PX -0.11741 0.02792 -0.18717 0.06041 -0.13072 11 1PY -0.00407 -0.00961 -0.02068 -0.01574 -0.00055 12 1PZ 0.21336 -0.03700 0.42588 -0.12998 0.30969 13 4 C 1S -0.00657 0.00948 -0.00344 0.02865 -0.02914 14 1PX 0.11431 -0.12036 -0.05235 -0.12145 0.12435 15 1PY -0.00799 0.00084 0.02188 0.00715 -0.00655 16 1PZ -0.22593 0.24678 0.12801 0.28628 -0.28157 17 5 C 1S -0.00024 0.00339 0.01144 0.00404 0.00358 18 1PX 0.05279 0.08659 0.23183 -0.04451 -0.13946 19 1PY -0.00026 -0.00207 -0.00646 -0.00037 -0.00028 20 1PZ -0.10392 -0.15518 -0.40830 0.10091 0.27626 21 6 C 1S 0.00017 -0.00013 0.00033 -0.00007 -0.00091 22 1PX -0.10017 0.00432 -0.17608 0.14457 0.14000 23 1PY -0.00192 0.00020 0.00030 0.00251 -0.00118 24 1PZ 0.19562 -0.00811 0.34785 -0.28188 -0.27745 25 7 H 1S -0.00336 0.00689 -0.00098 -0.01029 -0.00056 26 8 H 1S -0.00212 0.00120 0.00452 0.00248 -0.00009 27 9 H 1S 0.00004 -0.00370 -0.00539 -0.00523 -0.00030 28 10 C 1S -0.04961 -0.00508 0.04792 -0.02523 0.01486 29 1PX -0.08834 -0.01675 0.20718 -0.08743 0.10373 30 1PY -0.05377 -0.01398 0.08955 -0.03650 0.04188 31 1PZ 0.10989 0.00047 -0.31180 0.13832 -0.14283 32 11 C 1S 0.00168 -0.00278 0.01244 0.02621 0.01173 33 1PX -0.06712 0.09065 0.11881 0.24937 -0.08497 34 1PY 0.01826 -0.03121 -0.03953 -0.08364 0.02033 35 1PZ 0.09793 -0.11619 -0.15314 -0.32369 0.09207 36 12 H 1S 0.00071 0.00075 -0.00391 0.00035 -0.00313 37 13 H 1S -0.00012 0.00177 0.00445 0.00146 0.00080 38 14 H 1S 0.03357 -0.01597 -0.00420 -0.00861 0.02528 39 15 O 1S 0.01106 -0.10665 0.01014 -0.01124 0.10947 40 1PX 0.11969 -0.27172 0.09457 0.24806 -0.03167 41 1PY 0.09679 0.15458 -0.08159 -0.01610 -0.20465 42 1PZ -0.28148 -0.14049 0.04244 -0.08760 -0.03157 43 16 S 1S 0.03340 0.14914 -0.08779 -0.07769 -0.00624 44 1PX -0.28151 0.32647 -0.04064 -0.35479 0.35206 45 1PY -0.19695 0.41442 -0.05248 -0.17877 -0.29369 46 1PZ 0.62749 0.32581 -0.22244 0.02228 0.01259 47 1D 0 -0.05505 0.10220 -0.03123 -0.09752 0.00312 48 1D+1 -0.03531 -0.08870 0.03081 0.07316 -0.08841 49 1D-1 -0.01588 -0.04337 -0.00844 -0.01409 0.05040 50 1D+2 0.01016 -0.00095 -0.00908 0.01769 -0.16834 51 1D-2 0.03936 0.07806 -0.04184 -0.05099 0.00981 52 17 O 1S -0.00664 -0.08887 0.03501 0.07756 -0.10962 53 1PX 0.17146 0.15100 -0.09299 -0.08643 0.17903 54 1PY 0.08114 -0.32490 0.08161 0.18190 0.01442 55 1PZ -0.31458 -0.05894 0.06073 -0.09262 0.10900 56 18 H 1S -0.00605 0.00123 0.00684 0.02394 -0.01111 57 19 H 1S -0.05373 -0.00289 -0.03153 0.00853 -0.02765 36 37 38 39 40 V V V V V Eigenvalues -- 0.09995 0.14157 0.14290 0.15992 0.16851 1 1 C 1S -0.00036 0.08466 -0.00189 -0.17616 0.14742 2 1PX -0.07908 -0.03522 0.14880 0.04574 -0.17579 3 1PY 0.00321 0.28961 -0.03967 -0.36552 0.32627 4 1PZ 0.15221 -0.02264 0.07046 0.01944 -0.08393 5 2 C 1S 0.00284 0.10907 0.14250 -0.09849 -0.14619 6 1PX 0.08450 0.11274 0.31115 -0.08478 -0.30895 7 1PY 0.00631 0.24134 0.16942 -0.12878 -0.10568 8 1PZ -0.16167 0.06877 0.17217 -0.04159 -0.16296 9 3 C 1S 0.01964 0.03813 -0.18278 0.40830 0.25183 10 1PX -0.11913 0.08678 0.34793 -0.12020 -0.16653 11 1PY 0.02581 0.50891 0.05613 0.26414 -0.18515 12 1PZ 0.24044 0.04115 0.15919 -0.08209 -0.09190 13 4 C 1S -0.03285 -0.04174 -0.06090 -0.32709 -0.18312 14 1PX 0.10101 -0.08589 0.41045 0.11106 0.24998 15 1PY 0.01427 0.44772 -0.11631 0.36859 -0.03939 16 1PZ -0.25848 -0.04240 0.17624 0.07997 0.12879 17 5 C 1S -0.00425 -0.07108 0.16086 0.10839 0.14927 18 1PX -0.09982 -0.05718 0.35473 0.14190 0.32852 19 1PY 0.00503 0.18187 -0.08909 -0.06646 0.08055 20 1PZ 0.17253 -0.03622 0.20094 0.06943 0.17264 21 6 C 1S -0.00141 -0.06757 0.01430 0.19101 -0.11276 22 1PX 0.07822 -0.00441 0.11447 0.09718 0.05718 23 1PY 0.00310 0.31033 0.00334 -0.34344 0.39131 24 1PZ -0.15713 0.00479 0.05080 0.05089 0.02826 25 7 H 1S 0.02173 0.13880 0.01127 0.10536 -0.04081 26 8 H 1S 0.00208 0.11534 0.14971 -0.06349 -0.08313 27 9 H 1S 0.00626 0.19185 -0.03603 -0.03731 0.11348 28 10 C 1S 0.01887 0.01338 -0.06637 -0.09070 -0.06405 29 1PX 0.08100 -0.04572 0.14414 0.07181 0.05545 30 1PY 0.03239 0.07929 -0.02373 0.00460 -0.06438 31 1PZ -0.10421 0.03900 0.09075 0.05038 -0.00968 32 11 C 1S -0.01632 -0.07957 -0.09250 0.03416 0.03206 33 1PX -0.16294 0.09438 0.14650 0.04378 0.05401 34 1PY 0.05346 0.15822 0.05940 0.08732 -0.01309 35 1PZ 0.18874 -0.02708 0.13384 -0.02517 0.05652 36 12 H 1S -0.00646 -0.19487 0.03445 0.00920 -0.16547 37 13 H 1S -0.00288 -0.06021 0.16491 0.07351 0.05421 38 14 H 1S 0.00509 0.07706 -0.14595 -0.02018 -0.12450 39 15 O 1S -0.12184 0.00183 -0.00043 -0.00128 -0.00117 40 1PX -0.04352 -0.00115 -0.00344 0.00442 0.00155 41 1PY 0.27360 -0.00995 0.00643 -0.00263 0.00233 42 1PZ 0.13131 -0.00718 0.00269 -0.00488 0.00062 43 16 S 1S 0.00640 0.00135 0.00220 0.00100 0.00022 44 1PX -0.36472 0.01376 -0.00188 -0.00119 -0.00527 45 1PY 0.45661 -0.01435 0.00458 -0.00530 0.00338 46 1PZ -0.10449 0.00674 0.00503 0.00330 -0.00061 47 1D 0 0.04462 -0.00471 0.00237 -0.00416 0.00089 48 1D+1 0.09366 -0.00472 -0.00067 0.00112 0.00292 49 1D-1 -0.06331 0.00285 -0.00001 -0.00003 -0.00159 50 1D+2 0.24542 -0.00842 0.00529 -0.00466 0.00105 51 1D-2 0.00810 -0.00358 0.00232 -0.00307 0.00038 52 17 O 1S 0.13455 -0.00521 0.00029 -0.00098 0.00125 53 1PX -0.24548 0.00931 0.00010 0.00357 -0.00117 54 1PY -0.05912 0.00118 -0.00182 0.00243 0.00034 55 1PZ -0.10132 0.00457 -0.00155 -0.00047 -0.00246 56 18 H 1S -0.03562 -0.12605 0.09329 -0.14477 0.01732 57 19 H 1S -0.02841 -0.10098 -0.11126 -0.00622 0.09224 41 42 43 44 45 V V V V V Eigenvalues -- 0.18137 0.18702 0.19174 0.20476 0.20668 1 1 C 1S 0.17996 0.27397 -0.08589 -0.28418 -0.31278 2 1PX 0.19043 0.18570 0.29560 -0.15983 0.01884 3 1PY -0.07725 0.02888 0.08278 0.10628 0.08214 4 1PZ 0.09788 0.08921 0.15037 -0.08265 0.00828 5 2 C 1S -0.17342 -0.18376 -0.21684 0.20430 0.12041 6 1PX 0.11608 0.19247 0.07548 -0.21944 -0.18359 7 1PY -0.24421 -0.06539 -0.04402 0.18173 -0.01325 8 1PZ 0.05456 0.10760 0.03231 -0.10288 -0.08834 9 3 C 1S 0.19029 0.26950 -0.09961 0.07855 0.16802 10 1PX 0.09626 0.30737 -0.21210 0.22780 0.14295 11 1PY -0.21949 -0.00631 0.06634 -0.04700 -0.09346 12 1PZ 0.03961 0.10149 -0.08743 0.09230 0.04475 13 4 C 1S 0.37642 -0.26275 -0.15936 -0.09840 0.03019 14 1PX 0.07957 -0.29765 -0.11976 0.03786 -0.19207 15 1PY 0.17540 -0.12896 -0.11002 -0.09309 0.01238 16 1PZ 0.00630 -0.09175 -0.03721 0.05759 -0.10417 17 5 C 1S -0.23010 0.09659 -0.28444 -0.01931 -0.24166 18 1PX -0.02888 -0.07746 0.19871 0.10846 0.05982 19 1PY 0.22644 -0.00005 0.09936 -0.11871 0.18800 20 1PZ -0.00991 -0.05580 0.09826 0.05104 0.02861 21 6 C 1S 0.16568 -0.19029 0.06923 0.07240 0.33362 22 1PX 0.14727 -0.06469 0.33289 -0.03486 0.03156 23 1PY 0.12768 0.03487 0.10114 -0.00164 0.08045 24 1PZ 0.07379 -0.02586 0.17161 -0.01605 0.01734 25 7 H 1S -0.13007 -0.02091 0.02631 -0.08210 -0.00775 26 8 H 1S -0.02145 -0.04577 0.37061 0.14126 0.29227 27 9 H 1S -0.13900 0.05075 0.11455 0.05605 -0.06899 28 10 C 1S -0.14605 -0.18923 0.07168 -0.12636 -0.00562 29 1PX 0.17242 0.32161 -0.21304 0.13000 0.24637 30 1PY -0.18571 -0.10955 0.05091 -0.15961 0.02106 31 1PZ 0.01051 0.14620 -0.10830 0.01922 0.16022 32 11 C 1S -0.28343 0.24507 0.07220 -0.17042 0.12626 33 1PX 0.11766 -0.23562 -0.18309 -0.32484 0.14135 34 1PY 0.28037 -0.20174 -0.10247 0.10344 -0.21350 35 1PZ -0.01651 -0.11294 -0.10692 -0.28191 0.16521 36 12 H 1S -0.04831 -0.09799 0.16178 0.13642 0.02424 37 13 H 1S -0.01380 0.09125 0.27857 -0.09733 -0.25624 38 14 H 1S 0.21104 0.01950 0.11157 0.51344 -0.29889 39 15 O 1S -0.00153 -0.00063 0.00031 -0.00116 -0.00031 40 1PX -0.01382 0.01110 0.00477 -0.00270 0.00348 41 1PY -0.00024 0.00430 -0.00065 0.00213 0.00134 42 1PZ 0.00728 -0.00397 -0.00153 0.00486 -0.00252 43 16 S 1S 0.00270 0.00021 -0.00274 -0.00022 0.00197 44 1PX -0.00630 -0.01184 0.00243 -0.00574 -0.00251 45 1PY 0.00455 -0.00316 -0.00131 -0.00044 0.00088 46 1PZ -0.00107 0.00555 -0.00375 -0.00345 0.00495 47 1D 0 0.00444 -0.00261 -0.00063 0.00399 -0.00167 48 1D+1 0.00493 0.00695 -0.00108 0.00495 0.00050 49 1D-1 0.00111 -0.00261 0.00291 0.00649 -0.00840 50 1D+2 0.00502 -0.00448 -0.00091 0.00356 -0.00326 51 1D-2 -0.00657 0.00177 0.00336 -0.00052 0.00072 52 17 O 1S 0.00050 0.00178 0.00024 0.00106 0.00036 53 1PX 0.00210 0.00062 -0.00242 -0.00037 0.00072 54 1PY -0.00049 0.00402 -0.00030 0.00043 0.00106 55 1PZ -0.00284 -0.00555 0.00087 -0.00230 -0.00071 56 18 H 1S -0.05274 -0.04692 -0.01541 -0.07825 0.14683 57 19 H 1S 0.11767 -0.08007 0.10707 0.05777 -0.22413 46 47 48 49 50 V V V V V Eigenvalues -- 0.20958 0.21200 0.21488 0.22206 0.22388 1 1 C 1S 0.04930 0.05265 -0.20428 -0.17630 -0.07740 2 1PX -0.01706 0.00076 0.20464 0.15132 -0.15263 3 1PY -0.09272 0.02724 0.09661 0.22430 -0.25306 4 1PZ -0.00843 0.00208 0.10501 0.07708 -0.07817 5 2 C 1S -0.00403 -0.24169 -0.08720 -0.05207 -0.14554 6 1PX 0.04385 -0.07904 -0.03026 -0.13431 -0.10012 7 1PY -0.01346 0.21593 0.10297 -0.13085 0.38826 8 1PZ 0.02068 -0.04194 -0.02024 -0.06706 -0.04817 9 3 C 1S 0.02523 0.14539 0.03388 0.07284 -0.06748 10 1PX -0.03010 0.03956 0.02075 -0.07436 0.06181 11 1PY 0.09030 -0.05859 0.05042 -0.19928 -0.13249 12 1PZ -0.00566 0.01829 0.04092 -0.06426 0.02135 13 4 C 1S -0.09487 0.10121 0.01419 0.14523 0.11793 14 1PX -0.00720 0.01200 0.03796 0.09712 -0.04248 15 1PY 0.08094 0.21722 0.06450 0.03826 -0.11088 16 1PZ -0.01383 -0.01924 -0.00107 0.04614 -0.02116 17 5 C 1S 0.07159 -0.22240 0.24901 0.21715 0.01747 18 1PX 0.01843 -0.08703 -0.14969 -0.20655 -0.03928 19 1PY 0.13591 -0.41466 0.04869 -0.02089 0.33580 20 1PZ 0.01373 -0.03862 -0.07359 -0.10568 -0.02229 21 6 C 1S 0.07004 -0.17164 -0.06842 -0.30465 0.07209 22 1PX 0.01343 -0.01936 -0.15765 -0.00207 0.26741 23 1PY -0.01249 0.00498 -0.19196 -0.19541 -0.15667 24 1PZ 0.00517 -0.01202 -0.08201 -0.00187 0.13621 25 7 H 1S 0.12038 -0.00906 -0.31703 0.24148 -0.09722 26 8 H 1S -0.09738 -0.02866 0.34126 0.33128 -0.18982 27 9 H 1S -0.02082 0.39334 0.16233 -0.05391 0.44650 28 10 C 1S -0.08269 -0.07173 -0.06078 0.01564 0.09139 29 1PX -0.06100 0.09913 -0.09437 0.11822 0.08824 30 1PY 0.04167 -0.03421 -0.37444 0.28504 -0.00243 31 1PZ -0.03784 0.03277 -0.18343 0.15332 0.06805 32 11 C 1S -0.40655 -0.14428 0.01369 -0.15117 0.02968 33 1PX -0.08586 0.15988 0.09985 0.01977 -0.00380 34 1PY -0.43967 -0.07955 -0.02525 0.08103 0.03549 35 1PZ 0.02705 0.11984 0.08821 -0.02000 -0.00669 36 12 H 1S -0.18979 0.49313 -0.23732 -0.16503 -0.28485 37 13 H 1S -0.03202 0.10169 -0.05337 0.25850 0.23517 38 14 H 1S 0.21607 -0.08466 -0.14822 0.12725 0.00452 39 15 O 1S -0.00248 -0.00138 -0.00077 0.00025 0.00057 40 1PX -0.00305 -0.00321 -0.00123 -0.00479 -0.00164 41 1PY 0.00377 0.00058 0.00184 -0.00159 -0.00085 42 1PZ 0.00127 0.00037 -0.00018 0.00294 0.00186 43 16 S 1S -0.00239 0.00092 0.00089 0.00045 0.00081 44 1PX 0.00111 -0.00125 -0.00514 0.00345 0.00115 45 1PY 0.00199 0.00173 0.00174 0.00048 0.00165 46 1PZ -0.00557 0.00111 0.00165 -0.00215 0.00000 47 1D 0 0.01142 0.00255 -0.00088 0.00464 -0.00045 48 1D+1 -0.00239 0.00127 0.01020 -0.00849 -0.00172 49 1D-1 0.00697 -0.00186 0.00122 -0.00153 -0.00411 50 1D+2 0.01139 0.00184 -0.00077 0.00393 -0.00051 51 1D-2 0.00658 -0.00170 0.00102 -0.00441 0.00014 52 17 O 1S 0.00074 -0.00007 0.00027 -0.00032 0.00018 53 1PX -0.00322 0.00114 0.00137 -0.00025 -0.00071 54 1PY -0.00236 -0.00023 -0.00079 0.00016 -0.00055 55 1PZ -0.00060 -0.00111 -0.00474 0.00366 0.00145 56 18 H 1S 0.66181 0.19473 0.05224 0.03792 -0.04148 57 19 H 1S 0.06436 0.00245 0.40891 -0.30682 -0.14318 51 52 53 54 55 V V V V V Eigenvalues -- 0.22529 0.23781 0.27372 0.28336 0.28880 1 1 C 1S -0.06804 0.06395 -0.00026 0.00045 -0.00023 2 1PX -0.23709 0.07731 -0.00002 0.00032 -0.00042 3 1PY 0.10147 0.00663 0.00037 -0.00042 0.00002 4 1PZ -0.12013 0.03976 0.00019 0.00002 -0.00024 5 2 C 1S 0.34166 -0.07703 -0.00027 -0.00019 0.00102 6 1PX -0.07038 0.05287 -0.00094 0.00074 -0.00036 7 1PY -0.12353 -0.07648 -0.00072 0.00001 0.00059 8 1PZ -0.03405 0.02517 0.00002 0.00122 0.00096 9 3 C 1S 0.05430 -0.00730 0.00182 -0.00200 0.00070 10 1PX 0.09651 -0.18239 0.00124 -0.00291 0.00587 11 1PY 0.13707 0.11617 -0.00048 0.00322 0.00223 12 1PZ 0.05686 -0.09850 -0.00301 -0.00202 -0.00548 13 4 C 1S 0.00779 -0.08117 0.00350 -0.00243 -0.00019 14 1PX -0.11742 0.06604 -0.00193 -0.00148 -0.00195 15 1PY 0.11331 0.06155 0.00353 -0.00020 0.00071 16 1PZ -0.06943 0.03995 0.00575 0.00243 0.00222 17 5 C 1S -0.10939 0.04732 -0.00058 0.00037 -0.00047 18 1PX -0.10133 0.03925 -0.00089 0.00119 0.00025 19 1PY 0.00305 -0.06611 -0.00018 -0.00011 -0.00011 20 1PZ -0.05145 0.02055 -0.00174 0.00041 -0.00037 21 6 C 1S -0.26721 0.00571 -0.00058 0.00044 0.00011 22 1PX 0.32011 -0.08537 -0.00002 0.00002 0.00020 23 1PY -0.05462 0.02768 -0.00037 0.00029 0.00009 24 1PZ 0.16312 -0.04371 0.00035 -0.00053 0.00008 25 7 H 1S -0.22996 -0.54216 -0.00024 -0.00593 0.00033 26 8 H 1S -0.07341 0.01417 0.00029 -0.00020 -0.00008 27 9 H 1S -0.31729 0.00358 -0.00019 0.00033 -0.00050 28 10 C 1S 0.04304 0.55397 0.00284 0.01638 -0.01695 29 1PX 0.03504 0.11592 0.00296 0.00873 -0.02380 30 1PY -0.22521 -0.17963 0.00269 0.00314 -0.01603 31 1PZ -0.02684 0.13762 0.00356 -0.01551 0.02224 32 11 C 1S 0.01097 -0.09785 0.00782 0.00597 0.00768 33 1PX 0.05460 -0.04639 0.01980 0.00611 0.00878 34 1PY -0.08488 -0.03443 0.00470 -0.00379 0.00214 35 1PZ 0.05826 -0.03882 -0.01571 -0.00580 -0.01315 36 12 H 1S 0.04793 0.02103 0.00036 0.00013 0.00045 37 13 H 1S 0.48343 -0.08001 0.00044 -0.00039 0.00005 38 14 H 1S -0.08439 0.13065 0.00044 -0.00366 -0.00042 39 15 O 1S -0.00079 -0.00107 0.06130 -0.00466 0.05078 40 1PX -0.00045 -0.00484 -0.01765 0.02696 0.06584 41 1PY 0.00094 -0.00342 -0.21628 0.02967 -0.13393 42 1PZ 0.00009 0.00683 -0.06227 -0.04645 0.02414 43 16 S 1S 0.00181 0.00322 -0.11415 0.00496 -0.07409 44 1PX -0.00212 0.00784 -0.01210 -0.01456 -0.04101 45 1PY 0.00100 0.00712 -0.01120 -0.00754 -0.05873 46 1PZ 0.00166 -0.00545 0.00313 0.03874 -0.02060 47 1D 0 -0.00210 -0.00429 0.27175 0.69411 0.61524 48 1D+1 0.00512 -0.00982 0.23796 0.34022 -0.47645 49 1D-1 -0.00250 -0.01415 0.30059 0.38776 -0.57385 50 1D+2 -0.00189 0.00111 -0.03272 -0.10855 0.05589 51 1D-2 0.00061 0.00614 0.80685 -0.47544 0.06980 52 17 O 1S 0.00009 0.00077 0.06292 -0.00358 0.04552 53 1PX 0.00082 -0.00546 -0.18982 0.04651 -0.09492 54 1PY -0.00056 -0.00465 -0.04903 0.02983 0.06583 55 1PZ -0.00130 0.00823 -0.12570 -0.06810 -0.05708 56 18 H 1S 0.07461 0.07125 -0.00170 -0.00108 -0.00190 57 19 H 1S 0.07912 -0.41459 -0.00511 -0.01348 0.00494 56 57 V V Eigenvalues -- 0.29495 0.32563 1 1 C 1S 0.00028 0.00003 2 1PX 0.00015 0.00001 3 1PY -0.00029 0.00002 4 1PZ 0.00004 -0.00006 5 2 C 1S 0.00034 0.00009 6 1PX 0.00067 0.00009 7 1PY 0.00028 -0.00007 8 1PZ 0.00132 -0.00001 9 3 C 1S -0.00315 0.00051 10 1PX -0.00087 -0.00020 11 1PY 0.00177 0.00062 12 1PZ -0.00326 -0.00035 13 4 C 1S -0.00049 0.00052 14 1PX 0.00360 -0.00052 15 1PY -0.00085 0.00006 16 1PZ -0.00191 0.00150 17 5 C 1S 0.00095 -0.00011 18 1PX 0.00049 0.00041 19 1PY -0.00028 -0.00010 20 1PZ 0.00037 0.00001 21 6 C 1S 0.00004 0.00007 22 1PX -0.00022 0.00012 23 1PY -0.00008 0.00013 24 1PZ -0.00038 -0.00008 25 7 H 1S 0.00606 -0.00033 26 8 H 1S -0.00014 0.00000 27 9 H 1S -0.00013 -0.00004 28 10 C 1S 0.00266 0.00134 29 1PX -0.00219 0.00023 30 1PY 0.01322 0.00162 31 1PZ -0.00638 -0.00043 32 11 C 1S -0.01471 0.01284 33 1PX -0.02123 0.01652 34 1PY 0.00551 -0.00367 35 1PZ 0.01972 -0.02333 36 12 H 1S -0.00051 0.00037 37 13 H 1S -0.00020 0.00000 38 14 H 1S 0.00325 0.00032 39 15 O 1S -0.01257 0.08014 40 1PX -0.06609 0.13245 41 1PY 0.00884 -0.15090 42 1PZ 0.12458 0.01162 43 16 S 1S 0.02587 0.01548 44 1PX 0.01606 0.15987 45 1PY 0.00471 -0.14571 46 1PZ 0.00998 0.03085 47 1D 0 -0.01747 0.04183 48 1D+1 0.63520 0.37222 49 1D-1 -0.59969 -0.18843 50 1D+2 -0.43489 0.81103 51 1D-2 0.05068 -0.01109 52 17 O 1S -0.01875 -0.10500 53 1PX 0.10060 0.18859 54 1PY 0.02237 -0.14705 55 1PZ -0.10645 0.04722 56 18 H 1S 0.00323 0.00034 57 19 H 1S -0.00051 -0.00140 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10785 2 1PX -0.05137 1.00126 3 1PY -0.03756 0.03873 0.99881 4 1PZ -0.02710 0.03685 0.01971 0.94761 5 2 C 1S 0.31345 0.42984 -0.16125 0.21547 1.11331 6 1PX -0.41808 -0.24656 0.21332 -0.56765 0.02229 7 1PY 0.18432 0.21564 0.03253 0.10358 -0.06264 8 1PZ -0.20929 -0.56612 0.10202 0.59551 0.00609 9 3 C 1S -0.00148 -0.01418 -0.00398 -0.00967 0.27365 10 1PX 0.00022 0.01929 -0.00613 -0.01918 -0.31979 11 1PY 0.00134 0.02090 0.00730 0.00464 -0.28977 12 1PZ 0.00291 -0.01094 -0.00295 0.04052 -0.18360 13 4 C 1S -0.02490 -0.00218 -0.01627 -0.01187 -0.01162 14 1PX 0.01487 -0.03245 0.02092 0.05238 -0.00010 15 1PY 0.00806 0.00797 -0.00932 0.01048 0.01682 16 1PZ 0.00881 0.05669 0.01322 -0.11684 -0.00317 17 5 C 1S 0.00211 -0.00705 -0.00408 -0.00035 -0.02127 18 1PX -0.00095 0.01051 0.01594 -0.00635 -0.00440 19 1PY 0.01108 -0.00937 0.01723 -0.00653 0.01370 20 1PZ -0.00018 -0.01092 0.00812 0.02883 -0.00091 21 6 C 1S 0.26827 -0.07180 0.47130 -0.03415 0.00137 22 1PX 0.08923 0.12587 0.12521 -0.12869 -0.00874 23 1PY -0.46905 0.12530 -0.64425 0.05762 0.00474 24 1PZ 0.04390 -0.12744 0.06019 0.31310 -0.00270 25 7 H 1S 0.00471 0.00685 -0.00013 0.00052 -0.01890 26 8 H 1S 0.57043 -0.55648 -0.49957 -0.28330 -0.02006 27 9 H 1S -0.01519 -0.01233 -0.00149 -0.00472 0.56837 28 10 C 1S 0.02310 0.01887 -0.00977 0.03395 -0.02088 29 1PX -0.02774 -0.07482 0.01424 0.06617 0.02620 30 1PY 0.00395 -0.01014 -0.00174 0.03961 0.01874 31 1PZ -0.00763 0.06723 0.00387 -0.15557 0.00961 32 11 C 1S 0.00404 -0.00267 0.00033 0.00913 0.02060 33 1PX -0.00509 -0.01442 -0.00189 0.02753 -0.02588 34 1PY -0.00615 0.00602 -0.00315 -0.01604 -0.02100 35 1PZ -0.00168 0.01658 -0.00085 -0.03550 0.00095 36 12 H 1S 0.04810 -0.00900 0.07242 -0.00556 0.00799 37 13 H 1S -0.01785 -0.00002 -0.01953 0.00065 0.03960 38 14 H 1S -0.00226 -0.00537 -0.00282 0.01050 0.00338 39 15 O 1S -0.00011 0.00334 -0.00012 -0.00708 0.00150 40 1PX 0.00038 -0.01872 0.00039 0.03731 -0.00190 41 1PY 0.00022 0.00247 0.00009 -0.00472 0.00052 42 1PZ 0.00053 0.02712 -0.00037 -0.05181 0.00010 43 16 S 1S 0.00016 0.01511 -0.00015 -0.03000 0.00232 44 1PX 0.00018 0.00187 0.00026 -0.00356 -0.00416 45 1PY 0.00025 -0.00338 0.00013 0.00833 -0.00345 46 1PZ -0.00123 -0.01988 0.00018 0.03447 0.00743 47 1D 0 -0.00005 0.00569 0.00007 -0.01165 0.00088 48 1D+1 0.00015 0.00207 -0.00011 -0.00353 -0.00136 49 1D-1 0.00009 0.00571 -0.00007 -0.01119 0.00017 50 1D+2 0.00004 0.00165 -0.00012 -0.00269 0.00031 51 1D-2 0.00008 0.00263 0.00013 -0.00552 0.00093 52 17 O 1S 0.00014 -0.00096 -0.00008 0.00266 -0.00044 53 1PX -0.00068 0.00013 0.00027 -0.00306 0.00374 54 1PY -0.00011 -0.00184 -0.00009 0.00343 0.00123 55 1PZ 0.00074 0.01656 -0.00020 -0.03046 -0.00398 56 18 H 1S -0.00143 0.00078 0.00110 -0.00509 -0.00814 57 19 H 1S -0.00616 -0.00218 0.00187 -0.01738 0.04984 6 7 8 9 10 6 1PX 1.01271 7 1PY -0.01554 1.07880 8 1PZ -0.03427 -0.00880 1.05568 9 3 C 1S 0.32453 0.31228 0.18017 1.08696 10 1PX -0.21349 -0.32364 -0.28540 -0.01467 0.90568 11 1PY -0.31803 -0.20249 -0.17174 0.00264 -0.00187 12 1PZ -0.30522 -0.18775 0.19171 0.01190 0.04091 13 4 C 1S -0.01418 -0.02341 -0.00903 0.28432 -0.09422 14 1PX 0.00835 -0.01408 -0.00965 0.07153 0.13408 15 1PY 0.02334 0.03046 0.01625 -0.46952 0.13340 16 1PZ -0.01371 -0.01292 0.02207 0.05799 -0.14380 17 5 C 1S 0.00108 -0.01534 0.00064 -0.00849 0.00515 18 1PX -0.07572 -0.00779 0.11054 -0.01510 0.00403 19 1PY -0.00232 0.00712 -0.00223 0.01361 0.00762 20 1PZ 0.10766 -0.00156 -0.23275 -0.00768 0.00988 21 6 C 1S 0.00475 -0.01293 0.00309 -0.02468 0.01561 22 1PX 0.00380 0.00502 0.02044 -0.00921 -0.02422 23 1PY -0.02292 0.02006 -0.01108 0.01289 -0.01606 24 1PZ 0.02126 0.00466 -0.02439 -0.01286 0.05885 25 7 H 1S -0.01418 -0.01536 -0.00645 -0.00509 -0.01218 26 8 H 1S 0.01641 -0.01043 0.00843 0.05043 -0.04950 27 9 H 1S 0.14304 -0.78164 0.06810 -0.01410 0.01809 28 10 C 1S -0.01746 0.00249 -0.00612 0.31455 0.45089 29 1PX 0.01271 0.02445 0.03097 -0.45501 -0.31145 30 1PY -0.00448 -0.00245 0.00582 0.17967 0.27928 31 1PZ 0.02640 0.01239 -0.02979 -0.15302 -0.43187 32 11 C 1S 0.02437 0.02306 0.00609 -0.01016 0.00758 33 1PX -0.01104 -0.02931 -0.04930 0.00745 0.02403 34 1PY -0.02858 -0.01918 0.00269 0.01966 -0.02947 35 1PZ -0.02192 0.00299 0.04806 -0.01155 -0.02891 36 12 H 1S 0.00013 0.00281 -0.00033 0.04051 -0.01042 37 13 H 1S -0.04632 0.02014 -0.02248 0.00677 -0.00545 38 14 H 1S 0.00314 0.00412 0.00132 -0.01442 0.01433 39 15 O 1S -0.00316 0.00204 0.01098 -0.00280 -0.00677 40 1PX 0.00093 -0.00308 -0.00850 0.01215 0.04621 41 1PY -0.00229 -0.00002 0.00571 0.00531 -0.00274 42 1PZ 0.00053 0.00220 0.00083 -0.00867 -0.05986 43 16 S 1S -0.00194 0.00314 0.01243 -0.00567 -0.03531 44 1PX 0.00922 -0.00324 -0.02894 -0.01222 -0.02978 45 1PY 0.01071 -0.00412 -0.03285 0.00195 0.00390 46 1PZ -0.01285 0.00480 0.04456 0.00520 0.04800 47 1D 0 0.00109 0.00084 0.00027 -0.00445 -0.01763 48 1D+1 0.00226 -0.00098 -0.00771 0.00048 -0.00827 49 1D-1 -0.00042 0.00066 0.00193 -0.00154 -0.01431 50 1D+2 -0.00192 0.00010 0.00406 0.00321 0.00549 51 1D-2 -0.00234 0.00109 0.00781 -0.00168 -0.00502 52 17 O 1S -0.00007 -0.00060 -0.00159 0.00448 0.00868 53 1PX -0.00562 0.00364 0.02229 -0.00932 -0.00591 54 1PY -0.00568 0.00118 0.01452 0.00276 0.01404 55 1PZ 0.00580 -0.00239 -0.02079 -0.00493 -0.04490 56 18 H 1S -0.00925 -0.01115 -0.00468 0.05040 -0.01398 57 19 H 1S 0.05653 0.03842 0.01009 -0.00630 -0.02252 11 12 13 14 15 11 1PY 0.92759 12 1PZ 0.00525 0.87292 13 4 C 1S 0.46942 -0.01234 1.08656 14 1PX 0.11830 -0.13130 -0.01496 0.99774 15 1PY -0.62183 0.03258 -0.01088 -0.01021 0.98157 16 1PZ 0.07926 0.36031 0.01471 -0.05425 0.01003 17 5 C 1S -0.00886 -0.00404 0.27692 -0.38965 0.13659 18 1PX -0.02088 -0.00260 0.40345 -0.38664 0.18459 19 1PY 0.01627 0.00948 -0.15848 0.19563 0.02308 20 1PZ -0.00831 -0.01128 0.22385 -0.37791 0.09902 21 6 C 1S -0.00145 0.00947 -0.00239 0.00270 -0.00133 22 1PX -0.00397 0.06164 -0.01659 0.00569 -0.01469 23 1PY -0.02064 -0.00875 -0.00469 0.01019 0.00465 24 1PZ -0.00713 -0.10987 -0.01079 0.02846 -0.01263 25 7 H 1S -0.01633 0.00418 0.05035 0.01308 -0.06780 26 8 H 1S -0.04402 -0.02964 0.00588 -0.00555 -0.00063 27 9 H 1S 0.00260 0.01285 0.04018 0.01019 -0.05804 28 10 C 1S -0.16582 0.12277 -0.01347 -0.00501 0.01835 29 1PX 0.25939 -0.51419 0.01590 -0.00402 -0.03041 30 1PY 0.04332 -0.02357 -0.02592 0.00348 0.03256 31 1PZ 0.03074 0.53341 -0.00111 0.02075 -0.00697 32 11 C 1S -0.01041 -0.01603 0.31135 0.36237 0.32313 33 1PX 0.02388 -0.04220 -0.36285 -0.07814 -0.38048 34 1PY 0.01498 0.01919 -0.33760 -0.40396 -0.20099 35 1PZ -0.01678 0.04919 -0.11460 -0.36325 -0.07629 36 12 H 1S 0.05836 0.00049 -0.01684 0.02726 -0.00162 37 13 H 1S 0.00022 -0.00462 0.05002 -0.06008 0.02055 38 14 H 1S -0.01644 -0.02262 -0.01421 -0.01504 -0.02336 39 15 O 1S -0.00270 0.00976 -0.00100 -0.03564 0.00835 40 1PX 0.00684 -0.08096 0.01022 0.01312 0.00088 41 1PY -0.00134 0.01106 0.00905 -0.00558 0.00840 42 1PZ -0.01465 0.11665 -0.00070 -0.02878 0.00617 43 16 S 1S -0.00642 0.06956 -0.00036 -0.00513 0.00356 44 1PX -0.00626 0.03321 0.00401 0.03956 0.00274 45 1PY 0.00445 -0.00379 0.00595 0.07584 -0.00816 46 1PZ 0.01107 -0.09163 -0.00227 -0.05231 0.00980 47 1D 0 -0.00259 0.02806 0.00056 -0.00137 0.00263 48 1D+1 -0.00190 0.01379 0.00022 0.00993 -0.00293 49 1D-1 -0.00340 0.02663 -0.00025 -0.01252 0.00222 50 1D+2 -0.00003 -0.00015 -0.00356 -0.01592 -0.00177 51 1D-2 -0.00183 0.00883 0.00357 -0.00835 0.00570 52 17 O 1S 0.00117 -0.00854 0.00004 0.00255 -0.00242 53 1PX 0.00132 -0.00548 -0.00149 -0.02776 0.00649 54 1PY 0.00058 -0.02298 -0.00271 -0.03641 -0.00025 55 1PZ -0.01027 0.08381 0.00023 0.02813 -0.00227 56 18 H 1S 0.06724 0.00663 -0.01219 -0.01927 -0.00871 57 19 H 1S 0.01183 0.04035 -0.01464 0.00911 0.01723 16 17 18 19 20 16 1PZ 1.09930 17 5 C 1S -0.22043 1.10894 18 1PX -0.40342 -0.00663 0.95988 19 1PY 0.10959 0.06833 -0.00914 1.05410 20 1PZ 0.14585 -0.00654 0.00543 -0.00322 0.94065 21 6 C 1S 0.00484 0.31299 -0.32980 -0.33986 -0.16843 22 1PX 0.03516 0.34579 -0.05282 -0.32676 -0.47603 23 1PY 0.00795 0.32442 -0.32489 -0.20228 -0.16822 24 1PZ -0.03799 0.17950 -0.47876 -0.16571 0.63570 25 7 H 1S 0.00909 -0.00583 -0.00879 0.00470 -0.00354 26 8 H 1S -0.00370 0.03976 -0.03584 -0.03744 -0.01841 27 9 H 1S 0.00891 0.00882 0.00234 -0.00386 0.00039 28 10 C 1S -0.00453 0.01990 0.02993 -0.01258 0.00760 29 1PX 0.02821 -0.03156 -0.02764 0.01746 -0.05024 30 1PY 0.00624 0.01141 0.02010 -0.00462 -0.00512 31 1PZ -0.05201 -0.00052 -0.02496 0.00020 0.04797 32 11 C 1S 0.09583 -0.01907 -0.00678 -0.01109 -0.01355 33 1PX -0.46361 0.01972 0.02467 -0.00908 -0.02098 34 1PY -0.01656 -0.00761 0.00323 -0.00571 0.02035 35 1PZ 0.52752 0.01325 -0.00896 -0.00532 0.04364 36 12 H 1S 0.01414 0.56934 -0.11794 0.78842 -0.06219 37 13 H 1S -0.03531 -0.01783 0.00475 0.01415 0.00171 38 14 H 1S -0.00532 0.05057 0.06431 -0.01466 0.01759 39 15 O 1S 0.07010 0.00130 -0.00266 -0.00078 0.01112 40 1PX -0.02397 -0.00651 0.00989 0.00336 -0.04178 41 1PY 0.02205 -0.00043 -0.00251 0.00043 0.00400 42 1PZ 0.05629 0.00617 -0.01380 -0.00199 0.04701 43 16 S 1S 0.01417 0.00240 -0.00639 -0.00123 0.02094 44 1PX -0.06871 -0.00214 -0.00225 0.00143 -0.00413 45 1PY -0.12946 -0.00027 0.00303 0.00032 -0.00870 46 1PZ 0.10110 -0.00225 0.00661 0.00009 -0.01886 47 1D 0 0.00407 0.00064 -0.00326 -0.00011 0.00825 48 1D+1 -0.02079 0.00029 0.00061 -0.00012 -0.00023 49 1D-1 0.02178 0.00067 -0.00257 -0.00029 0.00777 50 1D+2 0.02350 0.00126 -0.00123 -0.00054 0.00668 51 1D-2 0.02282 -0.00032 -0.00271 0.00025 0.00412 52 17 O 1S -0.00549 0.00033 0.00116 -0.00015 -0.00118 53 1PX 0.05253 -0.00036 -0.00358 -0.00002 0.00644 54 1PY 0.06114 0.00043 -0.00072 -0.00032 0.00377 55 1PZ -0.05382 0.00133 -0.00521 -0.00023 0.01387 56 18 H 1S -0.01275 -0.01799 -0.01885 0.00899 -0.00370 57 19 H 1S -0.02942 0.00428 0.00361 -0.00308 0.00682 21 22 23 24 25 21 6 C 1S 1.10506 22 1PX -0.06063 1.06651 23 1PY 0.01602 -0.02026 0.98970 24 1PZ -0.03206 -0.00129 -0.01159 1.06549 25 7 H 1S -0.00131 -0.00083 -0.00150 -0.00122 0.82522 26 8 H 1S -0.01995 -0.00513 0.02601 -0.00236 -0.00412 27 9 H 1S 0.04757 0.01511 -0.07135 0.00616 0.01824 28 10 C 1S 0.00422 0.00148 0.00032 0.00109 0.55092 29 1PX -0.00658 0.00563 0.00275 -0.01366 0.14852 30 1PY 0.00418 0.00368 -0.00134 -0.00203 -0.79531 31 1PZ -0.00326 -0.01616 0.00036 0.02575 -0.03003 32 11 C 1S 0.02366 0.01572 0.02149 0.02888 0.00991 33 1PX -0.02358 -0.07045 -0.02370 0.08697 0.00976 34 1PY -0.01461 0.00370 -0.01453 -0.04795 -0.00598 35 1PZ -0.00775 0.06664 -0.00568 -0.14795 -0.00452 36 12 H 1S -0.01851 -0.01534 -0.01088 -0.00786 0.00903 37 13 H 1S 0.57205 -0.67810 0.23572 -0.34516 -0.00011 38 14 H 1S -0.00791 -0.00975 -0.00709 -0.00572 0.00030 39 15 O 1S 0.00019 0.01238 0.00050 -0.02430 0.00385 40 1PX 0.00088 -0.00645 0.00039 0.01508 0.00564 41 1PY 0.00052 0.00389 0.00050 -0.00658 -0.01228 42 1PZ -0.00056 0.00785 -0.00015 -0.01821 0.00038 43 16 S 1S -0.00020 0.00372 0.00036 -0.00782 0.00122 44 1PX 0.00017 -0.01742 -0.00018 0.03493 -0.00218 45 1PY 0.00004 -0.02577 -0.00078 0.05101 -0.01474 46 1PZ 0.00066 0.02480 0.00123 -0.04637 0.00114 47 1D 0 -0.00008 -0.00015 0.00009 0.00011 -0.00503 48 1D+1 -0.00015 -0.00461 -0.00026 0.00851 0.00162 49 1D-1 -0.00004 0.00385 0.00010 -0.00798 -0.00264 50 1D+2 -0.00016 0.00451 -0.00019 -0.00959 -0.00596 51 1D-2 0.00026 0.00467 0.00043 -0.00841 -0.00038 52 17 O 1S -0.00002 -0.00071 -0.00018 0.00121 0.00015 53 1PX -0.00004 0.01239 0.00072 -0.02393 0.00079 54 1PY -0.00013 0.01337 0.00011 -0.02680 0.00479 55 1PZ -0.00025 -0.01378 -0.00053 0.02599 0.00244 56 18 H 1S 0.00394 0.00424 0.00131 0.00276 0.00381 57 19 H 1S -0.00207 -0.00740 0.00242 0.01183 0.01856 26 27 28 29 30 26 8 H 1S 0.85977 27 9 H 1S -0.01475 0.84023 28 10 C 1S -0.00762 -0.01007 1.12743 29 1PX 0.01219 0.01187 0.06535 1.08672 30 1PY -0.00152 -0.00617 -0.01438 0.04350 1.17041 31 1PZ 0.00395 -0.00374 -0.00965 -0.04215 0.00694 32 11 C 1S 0.00551 -0.00650 -0.02414 -0.01802 -0.02239 33 1PX -0.00695 0.00832 -0.02869 -0.09879 -0.04555 34 1PY -0.00381 0.00639 0.01870 0.03405 0.01780 35 1PZ 0.00040 -0.00218 0.02038 0.10862 0.04914 36 12 H 1S -0.01437 0.01106 -0.00788 0.01112 -0.00628 37 13 H 1S -0.01137 -0.01184 0.00515 -0.00778 0.00134 38 14 H 1S 0.00038 -0.00231 0.00331 -0.00155 0.01396 39 15 O 1S 0.00049 -0.00061 0.00621 0.02217 0.00465 40 1PX -0.00056 0.00124 0.01563 0.00942 0.00120 41 1PY 0.00008 0.00000 0.01612 0.03209 0.02580 42 1PZ -0.00006 -0.00241 -0.03012 -0.02887 -0.01976 43 16 S 1S 0.00057 -0.00059 0.00758 0.03942 0.02471 44 1PX -0.00082 -0.00111 -0.05809 -0.09766 -0.06619 45 1PY -0.00111 0.00027 -0.04733 -0.10436 -0.03386 46 1PZ 0.00192 0.00151 0.08573 0.16893 0.10058 47 1D 0 0.00018 -0.00030 -0.00201 0.00345 0.00605 48 1D+1 -0.00031 -0.00020 -0.01847 -0.03202 -0.02223 49 1D-1 0.00010 -0.00054 -0.00900 -0.01008 -0.00403 50 1D+2 -0.00002 -0.00001 0.00743 0.01165 0.01599 51 1D-2 0.00027 -0.00022 0.01135 0.02631 0.01248 52 17 O 1S -0.00020 0.00017 -0.00050 -0.00380 0.00146 53 1PX 0.00118 0.00016 0.02908 0.05410 0.02658 54 1PY 0.00032 0.00005 0.02182 0.03532 0.01198 55 1PZ -0.00103 -0.00140 -0.04814 -0.07115 -0.04811 56 18 H 1S -0.00081 0.00918 0.00885 0.00644 0.00588 57 19 H 1S 0.01036 0.00387 0.55192 0.46778 0.43819 31 32 33 34 35 31 1PZ 1.16325 32 11 C 1S 0.01708 1.13792 33 1PX 0.13844 0.02141 0.94953 34 1PY -0.06234 0.04725 -0.01638 1.06840 35 1PZ -0.22533 0.04261 0.13885 -0.06919 0.90883 36 12 H 1S 0.00093 -0.01213 0.00902 0.01008 -0.00301 37 13 H 1S 0.00024 -0.00668 0.00741 0.00543 0.00367 38 14 H 1S 0.00324 0.55936 0.58609 -0.18925 0.52222 39 15 O 1S -0.03978 -0.00729 0.04286 -0.02022 -0.06149 40 1PX -0.01461 -0.05266 -0.13893 0.06323 0.19108 41 1PY -0.04483 0.02420 0.07074 -0.00815 -0.08378 42 1PZ 0.00027 0.04218 0.18813 -0.07506 -0.23446 43 16 S 1S -0.06302 0.01451 0.06238 -0.02310 -0.08809 44 1PX 0.17892 0.00306 0.00450 -0.00376 -0.00968 45 1PY 0.16637 0.03400 0.01609 -0.00060 -0.00914 46 1PZ -0.20662 -0.02266 -0.06253 0.02682 0.05462 47 1D 0 0.01203 0.00222 0.02538 -0.01298 -0.03428 48 1D+1 0.03842 0.00352 0.00158 -0.00009 0.00491 49 1D-1 0.00512 -0.00249 0.01620 -0.00743 -0.02964 50 1D+2 -0.02921 -0.00172 0.01358 -0.00588 -0.01444 51 1D-2 -0.04164 -0.00243 0.01461 -0.00933 -0.02604 52 17 O 1S -0.00571 0.00171 -0.00350 0.00166 0.00865 53 1PX -0.05930 -0.00490 0.00859 -0.00265 -0.02161 54 1PY -0.07324 -0.01134 -0.00673 0.00079 0.00668 55 1PZ 0.08413 0.00798 0.03705 -0.01708 -0.04498 56 18 H 1S -0.00002 0.55434 -0.09193 0.78043 -0.20719 57 19 H 1S 0.48262 0.00294 0.01441 -0.01674 -0.01175 36 37 38 39 40 36 12 H 1S 0.85869 37 13 H 1S -0.01428 0.84618 38 14 H 1S 0.00437 0.01063 0.85616 39 15 O 1S -0.00064 0.00029 -0.00579 1.88475 40 1PX -0.00030 -0.00158 0.00173 -0.07756 1.61283 41 1PY -0.00047 -0.00021 0.00805 0.21226 0.14138 42 1PZ -0.00097 0.00138 0.00532 -0.01315 0.07343 43 16 S 1S -0.00055 0.00059 0.00336 0.04802 0.13810 44 1PX 0.00018 -0.00065 0.00543 -0.11242 0.38089 45 1PY 0.00120 -0.00026 0.03256 0.31905 0.42022 46 1PZ -0.00114 -0.00074 -0.02164 0.05313 0.02356 47 1D 0 -0.00025 0.00011 -0.00031 -0.06745 0.00747 48 1D+1 0.00025 0.00015 0.00657 0.00182 -0.03967 49 1D-1 -0.00035 0.00021 -0.00836 -0.00397 0.02970 50 1D+2 -0.00001 0.00036 -0.00350 -0.04914 -0.27176 51 1D-2 -0.00048 -0.00016 -0.00543 -0.09288 0.12262 52 17 O 1S 0.00020 0.00011 0.00318 0.04271 -0.06504 53 1PX -0.00065 -0.00011 -0.01345 -0.06399 0.05718 54 1PY -0.00010 0.00024 -0.00913 -0.07371 -0.26679 55 1PZ 0.00016 0.00038 0.01200 -0.06072 0.06749 56 18 H 1S 0.01999 -0.00365 -0.01027 -0.00060 -0.00828 57 19 H 1S -0.00287 0.00079 0.04254 -0.00386 0.01256 41 42 43 44 45 41 1PY 1.50768 42 1PZ 0.01050 1.62009 43 16 S 1S -0.13894 0.02056 1.88392 44 1PX 0.31089 -0.00395 -0.14406 0.80077 45 1PY -0.54599 -0.09826 -0.15317 0.06006 0.82678 46 1PZ -0.20001 0.55830 -0.16647 0.03375 0.02826 47 1D 0 0.20239 0.03653 0.09676 -0.07348 -0.07746 48 1D+1 0.01073 -0.15252 -0.02169 0.06176 0.01221 49 1D-1 -0.02043 0.22973 0.02449 -0.01860 0.02353 50 1D+2 0.05439 0.00015 -0.00630 0.07206 -0.06410 51 1D-2 0.35113 0.07558 0.15548 -0.05578 -0.05668 52 17 O 1S -0.07330 -0.04885 0.06729 0.32716 -0.10812 53 1PX 0.05447 0.16625 -0.14933 -0.45111 0.26875 54 1PY 0.09553 -0.04166 0.13142 0.39602 0.42246 55 1PZ 0.14109 -0.21031 -0.00130 -0.36690 0.08430 56 18 H 1S 0.00712 0.00425 0.00643 -0.00501 0.02020 57 19 H 1S 0.00594 -0.03482 0.00140 -0.00831 0.00272 46 47 48 49 50 46 1PZ 0.82691 47 1D 0 -0.02474 0.07450 48 1D+1 0.05483 -0.00214 0.05199 49 1D-1 0.01517 0.00617 -0.03874 0.04488 50 1D+2 0.01317 -0.00110 0.01387 -0.00125 0.09492 51 1D-2 -0.07906 0.11311 -0.02327 0.02581 0.00327 52 17 O 1S 0.11854 -0.05383 0.04340 -0.02210 0.04700 53 1PX -0.42919 0.12965 -0.16497 0.12685 -0.03071 54 1PY 0.15599 0.03601 0.07493 0.01729 0.27847 55 1PZ 0.46934 0.19403 0.16557 -0.09684 -0.09138 56 18 H 1S 0.00841 -0.00468 -0.00033 -0.00103 -0.00349 57 19 H 1S 0.06254 0.00686 -0.01061 -0.00937 -0.00001 51 52 53 54 55 51 1D-2 0.20604 52 17 O 1S -0.08662 1.87447 53 1PX 0.30488 0.23073 1.49256 54 1PY 0.16248 -0.10146 0.12566 1.61894 55 1PZ 0.18603 0.07280 -0.01521 0.02702 1.63647 56 18 H 1S -0.00596 0.00120 -0.00048 -0.00614 -0.00361 57 19 H 1S 0.00011 -0.00003 0.00918 -0.00152 -0.02316 56 57 56 18 H 1S 0.85347 57 19 H 1S 0.00004 0.82463 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10785 2 1PX 0.00000 1.00126 3 1PY 0.00000 0.00000 0.99881 4 1PZ 0.00000 0.00000 0.00000 0.94761 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11331 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01271 7 1PY 0.00000 1.07880 8 1PZ 0.00000 0.00000 1.05568 9 3 C 1S 0.00000 0.00000 0.00000 1.08696 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90568 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92759 12 1PZ 0.00000 0.87292 13 4 C 1S 0.00000 0.00000 1.08656 14 1PX 0.00000 0.00000 0.00000 0.99774 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98157 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09930 17 5 C 1S 0.00000 1.10894 18 1PX 0.00000 0.00000 0.95988 19 1PY 0.00000 0.00000 0.00000 1.05410 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94065 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10506 22 1PX 0.00000 1.06651 23 1PY 0.00000 0.00000 0.98970 24 1PZ 0.00000 0.00000 0.00000 1.06549 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82522 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85977 27 9 H 1S 0.00000 0.84023 28 10 C 1S 0.00000 0.00000 1.12743 29 1PX 0.00000 0.00000 0.00000 1.08672 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17041 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.16325 32 11 C 1S 0.00000 1.13792 33 1PX 0.00000 0.00000 0.94953 34 1PY 0.00000 0.00000 0.00000 1.06840 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.90883 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85869 37 13 H 1S 0.00000 0.84618 38 14 H 1S 0.00000 0.00000 0.85616 39 15 O 1S 0.00000 0.00000 0.00000 1.88475 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61283 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50768 42 1PZ 0.00000 1.62009 43 16 S 1S 0.00000 0.00000 1.88392 44 1PX 0.00000 0.00000 0.00000 0.80077 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82678 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.82691 47 1D 0 0.00000 0.07450 48 1D+1 0.00000 0.00000 0.05199 49 1D-1 0.00000 0.00000 0.00000 0.04488 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09492 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.20604 52 17 O 1S 0.00000 1.87447 53 1PX 0.00000 0.00000 1.49256 54 1PY 0.00000 0.00000 0.00000 1.61894 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63647 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85347 57 19 H 1S 0.00000 0.82463 Gross orbital populations: 1 1 1 C 1S 1.10785 2 1PX 1.00126 3 1PY 0.99881 4 1PZ 0.94761 5 2 C 1S 1.11331 6 1PX 1.01271 7 1PY 1.07880 8 1PZ 1.05568 9 3 C 1S 1.08696 10 1PX 0.90568 11 1PY 0.92759 12 1PZ 0.87292 13 4 C 1S 1.08656 14 1PX 0.99774 15 1PY 0.98157 16 1PZ 1.09930 17 5 C 1S 1.10894 18 1PX 0.95988 19 1PY 1.05410 20 1PZ 0.94065 21 6 C 1S 1.10506 22 1PX 1.06651 23 1PY 0.98970 24 1PZ 1.06549 25 7 H 1S 0.82522 26 8 H 1S 0.85977 27 9 H 1S 0.84023 28 10 C 1S 1.12743 29 1PX 1.08672 30 1PY 1.17041 31 1PZ 1.16325 32 11 C 1S 1.13792 33 1PX 0.94953 34 1PY 1.06840 35 1PZ 0.90883 36 12 H 1S 0.85869 37 13 H 1S 0.84618 38 14 H 1S 0.85616 39 15 O 1S 1.88475 40 1PX 1.61283 41 1PY 1.50768 42 1PZ 1.62009 43 16 S 1S 1.88392 44 1PX 0.80077 45 1PY 0.82678 46 1PZ 0.82691 47 1D 0 0.07450 48 1D+1 0.05199 49 1D-1 0.04488 50 1D+2 0.09492 51 1D-2 0.20604 52 17 O 1S 1.87447 53 1PX 1.49256 54 1PY 1.61894 55 1PZ 1.63647 56 18 H 1S 0.85347 57 19 H 1S 0.82463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055528 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165176 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226755 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825216 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859774 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840226 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547806 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.064672 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858690 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856164 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.625338 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.810711 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.622435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853470 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824632 Mulliken atomic charges: 1 1 C -0.055528 2 C -0.260496 3 C 0.206843 4 C -0.165176 5 C -0.063572 6 C -0.226755 7 H 0.174784 8 H 0.140226 9 H 0.159774 10 C -0.547806 11 C -0.064672 12 H 0.141310 13 H 0.153817 14 H 0.143836 15 O -0.625338 16 S 1.189289 17 O -0.622435 18 H 0.146530 19 H 0.175368 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084698 2 C -0.100722 3 C 0.206843 4 C -0.165176 5 C 0.077738 6 C -0.072938 10 C -0.197654 11 C 0.225694 15 O -0.625338 16 S 1.189289 17 O -0.622435 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.055528 2 C -0.260496 3 C 0.206843 4 C -0.165176 5 C -0.063572 6 C -0.226755 7 H 0.174784 8 H 0.140226 9 H 0.159774 10 C -0.547806 11 C -0.064672 12 H 0.141310 13 H 0.153817 14 H 0.143836 15 O -0.625338 16 S 1.189289 17 O -0.622435 18 H 0.146530 19 H 0.175368 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084698 2 C -0.100722 3 C 0.206843 4 C -0.165176 5 C 0.077738 6 C -0.072938 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.197654 11 C 0.225694 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.625338 16 S 1.189289 17 O -0.622435 18 H 0.000000 19 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3964 Y= 0.7498 Z= -0.5637 Tot= 2.5734 N-N= 3.374507841842D+02 E-N=-6.034231115974D+02 KE=-3.431442018067D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171010 -0.900689 2 O -1.100906 -1.058298 3 O -1.083308 -0.916742 4 O -1.016095 -1.013807 5 O -0.989673 -1.003131 6 O -0.903497 -0.908266 7 O -0.847136 -0.860671 8 O -0.774466 -0.776015 9 O -0.751240 -0.649391 10 O -0.717004 -0.692452 11 O -0.635026 -0.620478 12 O -0.611832 -0.578000 13 O -0.591358 -0.608316 14 O -0.566707 -0.451448 15 O -0.547488 -0.406193 16 O -0.541549 -0.437127 17 O -0.528852 -0.525252 18 O -0.518189 -0.433014 19 O -0.512221 -0.527706 20 O -0.496283 -0.473336 21 O -0.480724 -0.443740 22 O -0.456592 -0.434348 23 O -0.448354 -0.343418 24 O -0.434640 -0.424305 25 O -0.430242 -0.294795 26 O -0.398753 -0.384034 27 O -0.377127 -0.364765 28 O -0.345569 -0.288318 29 O -0.309622 -0.339154 30 V -0.034361 -0.291159 31 V -0.018474 -0.165788 32 V 0.019920 -0.141666 33 V 0.031544 -0.255622 34 V 0.041800 -0.206989 35 V 0.089270 -0.168468 36 V 0.099948 -0.108117 37 V 0.141570 -0.213342 38 V 0.142901 -0.210255 39 V 0.159925 -0.223661 40 V 0.168514 -0.197546 41 V 0.181374 -0.223992 42 V 0.187016 -0.204355 43 V 0.191736 -0.215538 44 V 0.204757 -0.223258 45 V 0.206681 -0.233294 46 V 0.209581 -0.257098 47 V 0.212000 -0.241330 48 V 0.214883 -0.238593 49 V 0.222065 -0.221183 50 V 0.223884 -0.211891 51 V 0.225293 -0.223673 52 V 0.237809 -0.256655 53 V 0.273719 -0.062707 54 V 0.283356 -0.119538 55 V 0.288804 -0.097114 56 V 0.294947 -0.101941 57 V 0.325631 -0.035542 Total kinetic energy from orbitals=-3.431442018067D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.334 -15.714 106.965 17.081 -1.695 38.917 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001281 0.000001344 -0.000000524 2 6 0.000000661 -0.000000407 0.000000193 3 6 0.000001535 0.000000322 0.000000292 4 6 -0.000000028 -0.000000980 0.000000379 5 6 0.000000676 0.000001206 0.000000096 6 6 -0.000000639 -0.000001444 -0.000000585 7 1 -0.000000097 -0.000000950 -0.000000146 8 1 0.000000248 -0.000000181 0.000000046 9 1 -0.000000158 -0.000000471 -0.000000186 10 6 0.003041305 0.002120212 -0.003737608 11 6 0.000472752 -0.000178814 -0.000489563 12 1 -0.000000426 -0.000000181 0.000000113 13 1 0.000000204 0.000000220 0.000000285 14 1 0.000001075 -0.000000466 0.000000421 15 8 -0.000474057 0.000179337 0.000488485 16 16 -0.003043822 -0.002117986 0.003737902 17 8 0.000001749 -0.000000230 0.000000593 18 1 0.000000353 -0.000000181 0.000000410 19 1 -0.000000051 -0.000000350 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003737902 RMS 0.000994969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003632693 RMS 0.000395568 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02572 0.00135 0.00542 0.00736 0.00774 Eigenvalues --- 0.01028 0.01082 0.01333 0.01494 0.01629 Eigenvalues --- 0.01725 0.01967 0.02042 0.02195 0.02263 Eigenvalues --- 0.02676 0.02747 0.02888 0.02923 0.03126 Eigenvalues --- 0.03909 0.05485 0.06275 0.07224 0.08964 Eigenvalues --- 0.10120 0.10430 0.10963 0.11042 0.11164 Eigenvalues --- 0.11478 0.14846 0.15345 0.20367 0.22039 Eigenvalues --- 0.23173 0.25719 0.26209 0.26987 0.27525 Eigenvalues --- 0.28054 0.30168 0.34815 0.39306 0.40871 Eigenvalues --- 0.43817 0.50639 0.51272 0.59604 0.63338 Eigenvalues --- 0.70244 Eigenvectors required to have negative eigenvalues: R15 R18 R22 R10 D31 1 0.51694 0.47635 0.29191 0.28021 0.24682 D24 D21 D33 R20 R24 1 -0.22227 -0.20597 0.19244 0.13489 0.12386 RFO step: Lambda0=3.583010052D-04 Lambda=-9.07987480D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.02536443 RMS(Int)= 0.00052363 Iteration 2 RMS(Cart)= 0.00044397 RMS(Int)= 0.00021596 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00021596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 0.00004 0.00000 -0.00157 -0.00158 2.55906 R2 2.73331 0.00003 0.00000 0.00319 0.00316 2.73647 R3 2.05989 0.00000 0.00000 0.00023 0.00023 2.06011 R4 2.76026 0.00001 0.00000 0.00097 0.00099 2.76124 R5 2.05792 0.00000 0.00000 0.00046 0.00046 2.05838 R6 2.75044 -0.00025 0.00000 0.00745 0.00758 2.75802 R7 2.59328 0.00013 0.00000 -0.00115 -0.00114 2.59214 R8 2.75039 -0.00003 0.00000 0.00639 0.00640 2.75679 R9 2.60349 0.00016 0.00000 -0.01451 -0.01479 2.58869 R10 4.83648 -0.00083 0.00000 0.07290 0.07312 4.90960 R11 2.56176 -0.00001 0.00000 -0.00289 -0.00291 2.55885 R12 2.06082 0.00000 0.00000 0.00016 0.00016 2.06098 R13 2.05481 0.00000 0.00000 0.00060 0.00060 2.05541 R14 2.04268 0.00000 0.00000 0.00281 0.00281 2.04549 R15 4.56267 -0.00363 0.00000 -0.12531 -0.12541 4.43725 R16 2.04613 0.00022 0.00000 0.00445 0.00439 2.05053 R17 2.05012 0.00008 0.00000 -0.00211 -0.00171 2.04841 R18 3.75857 -0.00039 0.00000 0.15912 0.15885 3.91742 R19 2.04969 -0.00003 0.00000 -0.00224 -0.00232 2.04736 R20 4.14410 -0.00021 0.00000 0.03076 0.03072 4.17482 R21 2.75678 0.00007 0.00000 -0.01017 -0.01029 2.74650 R22 4.50303 0.00014 0.00000 0.17630 0.17629 4.67931 R23 2.69552 0.00000 0.00000 0.00280 0.00280 2.69832 R24 4.82784 -0.00109 0.00000 -0.06512 -0.06494 4.76291 A1 2.10849 0.00001 0.00000 0.00036 0.00036 2.10885 A2 2.12040 -0.00001 0.00000 0.00073 0.00073 2.12113 A3 2.05429 -0.00001 0.00000 -0.00109 -0.00109 2.05320 A4 2.12186 -0.00001 0.00000 0.00059 0.00063 2.12249 A5 2.11848 0.00000 0.00000 0.00010 0.00008 2.11856 A6 2.04267 0.00000 0.00000 -0.00068 -0.00071 2.04196 A7 2.05048 -0.00008 0.00000 0.00040 0.00035 2.05082 A8 2.10264 0.00008 0.00000 0.00083 0.00059 2.10323 A9 2.12368 -0.00001 0.00000 -0.00163 -0.00135 2.12233 A10 2.06550 0.00019 0.00000 -0.00311 -0.00314 2.06236 A11 2.10595 -0.00026 0.00000 0.00333 0.00336 2.10931 A12 1.59835 -0.00048 0.00000 -0.03590 -0.03582 1.56252 A13 2.10282 0.00005 0.00000 0.00062 0.00060 2.10343 A14 2.13155 0.00015 0.00000 0.01402 0.01385 2.14540 A15 2.12306 -0.00009 0.00000 0.00061 0.00065 2.12371 A16 2.04423 0.00004 0.00000 -0.00227 -0.00229 2.04194 A17 2.11582 0.00005 0.00000 0.00167 0.00165 2.11748 A18 2.09649 -0.00003 0.00000 0.00117 0.00117 2.09765 A19 2.06001 0.00002 0.00000 -0.00168 -0.00168 2.05833 A20 2.12669 0.00002 0.00000 0.00051 0.00051 2.12720 A21 2.12846 -0.00007 0.00000 -0.00155 -0.00157 2.12688 A22 1.69749 0.00014 0.00000 0.02196 0.02197 1.71947 A23 2.15200 -0.00031 0.00000 -0.00550 -0.00566 2.14635 A24 1.83136 -0.00032 0.00000 -0.02149 -0.02156 1.80980 A25 1.95053 0.00007 0.00000 -0.00210 -0.00229 1.94823 A26 2.15587 0.00002 0.00000 0.00963 0.00879 2.16465 A27 2.12559 -0.00002 0.00000 0.00709 0.00602 2.13161 A28 1.98205 0.00000 0.00000 -0.00329 -0.00371 1.97834 A29 0.93856 0.00020 0.00000 -0.01437 -0.01449 0.92407 A30 1.79410 -0.00025 0.00000 -0.01325 -0.01356 1.78054 A31 0.90025 0.00011 0.00000 -0.02588 -0.02574 0.87451 A32 2.14635 -0.00020 0.00000 -0.01794 -0.01866 2.12769 A33 1.87736 -0.00024 0.00000 -0.00502 -0.00470 1.87266 A34 0.81172 0.00001 0.00000 -0.02573 -0.02581 0.78591 A35 2.61464 -0.00024 0.00000 -0.03954 -0.03945 2.57519 A36 1.66947 0.00032 0.00000 0.01708 0.01698 1.68645 A37 1.72893 -0.00017 0.00000 0.00453 0.00462 1.73356 A38 2.25022 -0.00012 0.00000 -0.00331 -0.00347 2.24676 A39 1.53808 0.00007 0.00000 0.00824 0.00831 1.54639 A40 1.49151 -0.00015 0.00000 0.00496 0.00495 1.49646 D1 0.02098 0.00005 0.00000 -0.00026 -0.00027 0.02071 D2 3.14139 0.00002 0.00000 0.00029 0.00028 -3.14151 D3 -3.12171 0.00002 0.00000 -0.00024 -0.00023 -3.12195 D4 -0.00130 -0.00001 0.00000 0.00032 0.00031 -0.00098 D5 -0.00425 0.00001 0.00000 -0.00107 -0.00106 -0.00531 D6 3.13554 -0.00005 0.00000 -0.00145 -0.00144 3.13409 D7 3.13839 0.00004 0.00000 -0.00109 -0.00109 3.13730 D8 -0.00500 -0.00002 0.00000 -0.00147 -0.00147 -0.00648 D9 -0.01032 -0.00002 0.00000 0.00109 0.00108 -0.00924 D10 -3.03277 -0.00002 0.00000 0.00499 0.00497 -3.02779 D11 -3.13161 0.00000 0.00000 0.00055 0.00054 -3.13107 D12 0.12913 0.00001 0.00000 0.00445 0.00444 0.13356 D13 -0.01575 -0.00006 0.00000 -0.00058 -0.00055 -0.01631 D14 -3.01494 0.00010 0.00000 -0.00727 -0.00731 -3.02225 D15 -2.25449 0.00001 0.00000 0.00912 0.00867 -2.24581 D16 3.00517 -0.00005 0.00000 -0.00435 -0.00435 3.00082 D17 0.00598 0.00010 0.00000 -0.01104 -0.01111 -0.00513 D18 0.76643 0.00002 0.00000 0.00535 0.00488 0.77131 D19 -0.00922 -0.00014 0.00000 -0.02150 -0.02153 -0.03075 D20 1.95736 -0.00047 0.00000 -0.03283 -0.03300 1.92436 D21 -2.78095 0.00092 0.00000 0.01023 0.01004 -2.77090 D22 -3.02658 -0.00013 0.00000 -0.01758 -0.01760 -3.04418 D23 -1.06001 -0.00046 0.00000 -0.02892 -0.02906 -1.08907 D24 0.48487 0.00092 0.00000 0.01415 0.01398 0.49885 D25 0.03271 0.00012 0.00000 -0.00073 -0.00074 0.03197 D26 -3.12159 0.00014 0.00000 0.00046 0.00045 -3.12114 D27 3.03216 -0.00007 0.00000 0.00618 0.00622 3.03839 D28 -0.12214 -0.00004 0.00000 0.00737 0.00742 -0.11472 D29 1.98870 -0.00029 0.00000 -0.04374 -0.04381 1.94489 D30 -1.16561 -0.00027 0.00000 -0.04256 -0.04261 -1.20822 D31 -0.45911 -0.00024 0.00000 0.06081 0.06098 -0.39813 D32 2.90809 -0.00021 0.00000 -0.01480 -0.01479 2.89331 D33 2.82794 -0.00009 0.00000 0.05427 0.05436 2.88230 D34 -0.08805 -0.00006 0.00000 -0.02134 -0.02141 -0.10945 D35 -1.72745 -0.00009 0.00000 -0.02134 -0.02193 -1.74939 D36 0.06235 -0.00020 0.00000 -0.01930 -0.01898 0.04337 D37 -2.76548 0.00003 0.00000 -0.00398 -0.00426 -2.76974 D38 2.36848 -0.00002 0.00000 0.00424 0.00379 2.37226 D39 -2.12490 -0.00013 0.00000 0.00628 0.00674 -2.11816 D40 1.33045 0.00010 0.00000 0.02160 0.02146 1.35191 D41 -0.02302 -0.00009 0.00000 0.00152 0.00152 -0.02151 D42 3.12044 -0.00003 0.00000 0.00191 0.00192 3.12236 D43 3.13180 -0.00011 0.00000 0.00031 0.00030 3.13210 D44 -0.00792 -0.00005 0.00000 0.00071 0.00070 -0.00722 D45 0.87014 0.00019 0.00000 0.00820 0.00838 0.87851 D46 -3.12783 0.00011 0.00000 0.01102 0.01127 -3.11656 D47 3.06714 0.00006 0.00000 0.00824 0.00811 3.07525 D48 -0.93082 -0.00002 0.00000 0.01106 0.01100 -0.91982 D49 -0.40441 -0.00017 0.00000 0.00476 0.00464 -0.39977 D50 -2.26252 -0.00018 0.00000 -0.01502 -0.01512 -2.27765 D51 -0.82038 -0.00031 0.00000 -0.00140 -0.00153 -0.82191 D52 0.07726 -0.00002 0.00000 -0.00996 -0.00985 0.06741 D53 -1.78086 -0.00003 0.00000 -0.02974 -0.02962 -1.81048 D54 -0.33871 -0.00016 0.00000 -0.01613 -0.01602 -0.35473 D55 0.56747 -0.00003 0.00000 -0.01365 -0.01390 0.55357 D56 -1.29064 -0.00005 0.00000 -0.03343 -0.03367 -1.32431 D57 0.15150 -0.00017 0.00000 -0.01982 -0.02007 0.13143 D58 0.09719 0.00005 0.00000 -0.01786 -0.01755 0.07965 D59 -1.76092 0.00004 0.00000 -0.03764 -0.03731 -1.79824 D60 -0.31878 -0.00009 0.00000 -0.02403 -0.02372 -0.34250 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.131993 0.001800 NO RMS Displacement 0.025380 0.001200 NO Predicted change in Energy=-3.168271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741991 -1.084734 -0.480151 2 6 0 -1.599030 -1.539738 0.085940 3 6 0 -0.598646 -0.625805 0.632773 4 6 0 -0.869225 0.805183 0.537113 5 6 0 -2.103933 1.230545 -0.113078 6 6 0 -3.002968 0.335635 -0.586815 7 1 0 0.845792 -2.156768 1.069203 8 1 0 -3.495762 -1.768225 -0.871468 9 1 0 -1.393442 -2.606039 0.170787 10 6 0 0.608022 -1.100835 1.079837 11 6 0 0.078896 1.725212 0.899300 12 1 0 -2.277546 2.304396 -0.191592 13 1 0 -3.932693 0.649007 -1.056333 14 1 0 0.896913 1.517554 1.579538 15 8 0 1.477386 1.156223 -0.521211 16 16 0 1.979332 -0.205293 -0.602738 17 8 0 3.239762 -0.720017 -0.172339 18 1 0 -0.002402 2.772080 0.632364 19 1 0 1.234402 -0.556904 1.779272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354196 0.000000 3 C 2.458281 1.461188 0.000000 4 C 2.848485 2.496964 1.459483 0.000000 5 C 2.429481 2.822942 2.503641 1.458830 0.000000 6 C 1.448080 2.437348 2.862259 2.456939 1.354088 7 H 4.052400 2.706416 2.149586 3.463748 4.644626 8 H 1.090165 2.136920 3.458489 3.937668 3.391897 9 H 2.134637 1.089249 2.183222 3.470653 3.912129 10 C 3.695458 2.459989 1.371702 2.471783 3.770023 11 C 4.213797 3.759906 2.461175 1.369878 2.456491 12 H 3.432955 3.913410 3.476258 2.182206 1.090625 13 H 2.180738 3.397260 3.948936 3.456631 2.138288 14 H 4.925022 4.219905 2.779756 2.171028 3.457224 15 O 4.777732 4.135357 2.969379 2.598049 3.605266 16 S 4.804096 3.880683 2.889514 3.230263 4.355968 17 O 6.000761 4.914525 3.923067 4.439969 5.688873 18 H 4.859841 4.630289 3.449801 2.151543 2.710802 19 H 4.603835 3.444078 2.163162 2.797049 4.233254 6 7 8 9 10 6 C 0.000000 7 H 4.875184 0.000000 8 H 2.179473 4.771400 0.000000 9 H 3.437729 2.454214 2.491581 0.000000 10 C 4.228525 1.082424 4.592825 2.664182 0.000000 11 C 3.692878 3.960652 5.302632 4.632305 2.880817 12 H 2.135055 5.589887 4.304942 5.002533 4.640973 13 H 1.087675 5.934998 2.463351 4.306849 5.314439 14 H 4.615093 3.709945 6.008274 4.922837 2.681253 15 O 4.555353 3.728838 5.779903 4.782795 2.900596 16 S 5.011604 2.808657 5.700143 4.211595 2.348094 17 O 6.344909 3.055612 6.852357 5.014119 2.939221 18 H 4.052908 5.020338 5.922790 5.574245 3.946177 19 H 4.934602 1.792981 5.555913 3.700236 1.085091 11 12 13 14 15 11 C 0.000000 12 H 2.660511 0.000000 13 H 4.590813 2.495516 0.000000 14 H 1.083973 3.719303 5.570213 0.000000 15 O 2.073011 3.940364 5.460090 2.209220 0.000000 16 S 3.097519 4.958689 5.990628 2.983649 1.453383 17 O 4.137466 6.291910 7.355255 3.683033 2.597683 18 H 1.083419 2.464531 4.775597 1.811005 2.476186 19 H 2.705106 4.940154 6.016124 2.111200 2.878553 16 17 18 19 16 S 0.000000 17 O 1.427889 0.000000 18 H 3.783846 4.832588 0.000000 19 H 2.520421 2.803009 3.731918 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.720335 -1.135782 -0.451568 2 6 0 -1.567756 -1.554895 0.122674 3 6 0 -0.584472 -0.608948 0.645557 4 6 0 -0.883085 0.813830 0.516621 5 6 0 -2.126957 1.199534 -0.140798 6 6 0 -3.009159 0.276308 -0.591273 7 1 0 0.890302 -2.100718 1.115003 8 1 0 -3.461286 -1.842907 -0.824966 9 1 0 -1.341256 -2.614679 0.232304 10 6 0 0.631990 -1.049659 1.101143 11 6 0 0.047514 1.760474 0.854878 12 1 0 -2.321625 2.267638 -0.244344 13 1 0 -3.945615 0.560297 -1.066076 14 1 0 0.870577 1.584972 1.538078 15 8 0 1.454434 1.185289 -0.554771 16 16 0 1.982714 -0.167747 -0.605116 17 8 0 3.253675 -0.647483 -0.165365 18 1 0 -0.054649 2.798935 0.563403 19 1 0 1.248819 -0.477201 1.786151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137270 0.6914896 0.5925802 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4101605462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.372114499629E-02 A.U. after 16 cycles Convg = 0.4218D-08 -V/T = 0.9999 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 -0.000109989 0.000140452 -0.000049353 2 6 0.000163892 0.000039082 0.000100607 3 6 -0.000578272 0.000182585 -0.000126709 4 6 -0.000858423 -0.000911629 -0.000281101 5 6 0.000205058 0.000005624 0.000174095 6 6 -0.000075981 -0.000190797 -0.000063785 7 1 -0.000056493 -0.000098065 0.000099303 8 1 0.000003171 -0.000000588 -0.000001212 9 1 -0.000003417 -0.000000209 -0.000000711 10 6 0.000448901 0.000044147 -0.000103702 11 6 0.001141966 0.000564471 -0.000355056 12 1 -0.000009213 -0.000002389 0.000013957 13 1 0.000004801 -0.000000476 -0.000003881 14 1 -0.000063861 0.000009792 0.000111743 15 8 -0.000216035 0.000753086 0.000173219 16 16 0.000142596 -0.000808717 -0.000040398 17 8 0.000125425 -0.000026432 -0.000016867 18 1 -0.000254284 0.000338250 0.000281203 19 1 -0.000009843 -0.000038186 0.000088647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141966 RMS 0.000319784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000953500 RMS 0.000140811 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02509 0.00132 0.00539 0.00742 0.00774 Eigenvalues --- 0.01030 0.01082 0.01324 0.01495 0.01639 Eigenvalues --- 0.01726 0.01966 0.02041 0.02195 0.02263 Eigenvalues --- 0.02683 0.02750 0.02900 0.02928 0.03137 Eigenvalues --- 0.03909 0.05483 0.06270 0.07217 0.08958 Eigenvalues --- 0.10116 0.10427 0.10963 0.11042 0.11164 Eigenvalues --- 0.11475 0.14846 0.15345 0.20353 0.22035 Eigenvalues --- 0.23168 0.25721 0.26209 0.26988 0.27525 Eigenvalues --- 0.28054 0.30188 0.34833 0.39306 0.40875 Eigenvalues --- 0.43814 0.50659 0.51271 0.59601 0.63338 Eigenvalues --- 0.70244 Eigenvectors required to have negative eigenvalues: R15 R18 R22 R10 D31 1 0.53424 0.46385 0.28659 0.27800 0.24500 D24 D21 D33 R20 R24 1 -0.22506 -0.20744 0.18999 0.13390 0.13156 RFO step: Lambda0=6.722016974D-06 Lambda=-1.93198308D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320633 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00001281 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55906 0.00007 0.00000 0.00010 0.00010 2.55916 R2 2.73647 -0.00015 0.00000 -0.00016 -0.00017 2.73631 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R4 2.76124 -0.00010 0.00000 -0.00013 -0.00013 2.76111 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75802 -0.00011 0.00000 -0.00020 -0.00020 2.75782 R7 2.59214 0.00040 0.00000 0.00014 0.00014 2.59228 R8 2.75679 -0.00014 0.00000 -0.00026 -0.00026 2.75653 R9 2.58869 0.00095 0.00000 0.00124 0.00124 2.58993 R10 4.90960 0.00015 0.00000 0.00837 0.00837 4.91797 R11 2.55885 0.00013 0.00000 0.00016 0.00016 2.55902 R12 2.06098 0.00000 0.00000 0.00003 0.00003 2.06101 R13 2.05541 0.00000 0.00000 -0.00002 -0.00002 2.05539 R14 2.04549 0.00008 0.00000 0.00033 0.00033 2.04581 R15 4.43725 -0.00007 0.00000 0.00378 0.00378 4.44104 R16 2.05053 0.00002 0.00000 -0.00006 -0.00006 2.05046 R17 2.04841 0.00000 0.00000 0.00008 0.00009 2.04850 R18 3.91742 -0.00024 0.00000 0.00709 0.00709 3.92451 R19 2.04736 0.00010 0.00000 0.00064 0.00064 2.04801 R20 4.17482 0.00001 0.00000 -0.00232 -0.00233 4.17250 R21 2.74650 0.00086 0.00000 0.00110 0.00110 2.74760 R22 4.67931 0.00027 0.00000 0.02245 0.02245 4.70176 R23 2.69832 0.00012 0.00000 -0.00010 -0.00010 2.69822 R24 4.76291 0.00003 0.00000 0.00305 0.00305 4.76596 A1 2.10885 -0.00004 0.00000 -0.00008 -0.00008 2.10877 A2 2.12113 0.00002 0.00000 -0.00003 -0.00003 2.12110 A3 2.05320 0.00002 0.00000 0.00011 0.00011 2.05331 A4 2.12249 0.00002 0.00000 0.00000 0.00001 2.12250 A5 2.11856 -0.00001 0.00000 -0.00010 -0.00010 2.11846 A6 2.04196 0.00000 0.00000 0.00010 0.00010 2.04206 A7 2.05082 0.00006 0.00000 0.00014 0.00014 2.05096 A8 2.10323 -0.00009 0.00000 -0.00026 -0.00026 2.10297 A9 2.12233 0.00004 0.00000 0.00022 0.00022 2.12255 A10 2.06236 -0.00005 0.00000 -0.00012 -0.00012 2.06224 A11 2.10931 0.00007 0.00000 0.00076 0.00077 2.11008 A12 1.56252 0.00009 0.00000 -0.00039 -0.00039 1.56213 A13 2.10343 -0.00001 0.00000 -0.00035 -0.00036 2.10307 A14 2.14540 0.00006 0.00000 0.00290 0.00291 2.14831 A15 2.12371 0.00006 0.00000 0.00018 0.00018 2.12388 A16 2.04194 -0.00003 0.00000 0.00006 0.00006 2.04201 A17 2.11748 -0.00003 0.00000 -0.00024 -0.00024 2.11724 A18 2.09765 -0.00003 0.00000 -0.00007 -0.00007 2.09758 A19 2.05833 0.00002 0.00000 0.00010 0.00010 2.05843 A20 2.12720 0.00002 0.00000 -0.00003 -0.00003 2.12717 A21 2.12688 -0.00005 0.00000 -0.00058 -0.00058 2.12630 A22 1.71947 0.00001 0.00000 -0.00099 -0.00099 1.71847 A23 2.14635 0.00004 0.00000 0.00049 0.00049 2.14684 A24 1.80980 0.00006 0.00000 0.00229 0.00229 1.81209 A25 1.94823 -0.00003 0.00000 -0.00025 -0.00025 1.94798 A26 2.16465 -0.00015 0.00000 -0.00022 -0.00022 2.16443 A27 2.13161 0.00003 0.00000 -0.00057 -0.00060 2.13102 A28 1.97834 0.00008 0.00000 0.00002 0.00003 1.97837 A29 0.92407 0.00016 0.00000 -0.00081 -0.00081 0.92326 A30 1.78054 -0.00014 0.00000 -0.00239 -0.00240 1.77814 A31 0.87451 0.00019 0.00000 -0.00262 -0.00262 0.87189 A32 2.12769 0.00005 0.00000 0.00035 0.00034 2.12804 A33 1.87266 0.00002 0.00000 0.00352 0.00353 1.87619 A34 0.78591 0.00001 0.00000 -0.00251 -0.00251 0.78340 A35 2.57519 0.00003 0.00000 -0.00239 -0.00242 2.57277 A36 1.68645 -0.00002 0.00000 -0.00044 -0.00045 1.68600 A37 1.73356 0.00004 0.00000 0.00223 0.00223 1.73579 A38 2.24676 -0.00001 0.00000 0.00032 0.00032 2.24707 A39 1.54639 -0.00001 0.00000 -0.00256 -0.00257 1.54383 A40 1.49646 0.00002 0.00000 0.00458 0.00458 1.50104 D1 0.02071 -0.00002 0.00000 -0.00068 -0.00068 0.02003 D2 -3.14151 -0.00002 0.00000 -0.00037 -0.00037 3.14130 D3 -3.12195 -0.00001 0.00000 -0.00048 -0.00048 -3.12243 D4 -0.00098 0.00000 0.00000 -0.00017 -0.00017 -0.00115 D5 -0.00531 0.00000 0.00000 0.00026 0.00026 -0.00505 D6 3.13409 0.00002 0.00000 0.00056 0.00056 3.13465 D7 3.13730 -0.00001 0.00000 0.00007 0.00007 3.13737 D8 -0.00648 0.00000 0.00000 0.00037 0.00037 -0.00611 D9 -0.00924 0.00000 0.00000 -0.00029 -0.00029 -0.00953 D10 -3.02779 -0.00001 0.00000 -0.00120 -0.00120 -3.02899 D11 -3.13107 0.00000 0.00000 -0.00059 -0.00059 -3.13166 D12 0.13356 -0.00002 0.00000 -0.00150 -0.00150 0.13207 D13 -0.01631 0.00003 0.00000 0.00161 0.00161 -0.01469 D14 -3.02225 0.00002 0.00000 -0.00081 -0.00080 -3.02305 D15 -2.24581 -0.00008 0.00000 -0.00157 -0.00157 -2.24739 D16 3.00082 0.00004 0.00000 0.00250 0.00249 3.00331 D17 -0.00513 0.00003 0.00000 0.00008 0.00008 -0.00505 D18 0.77131 -0.00007 0.00000 -0.00069 -0.00069 0.77062 D19 -0.03075 -0.00008 0.00000 -0.00306 -0.00306 -0.03381 D20 1.92436 -0.00002 0.00000 -0.00117 -0.00116 1.92320 D21 -2.77090 0.00005 0.00000 -0.00195 -0.00195 -2.77285 D22 -3.04418 -0.00009 0.00000 -0.00400 -0.00400 -3.04818 D23 -1.08907 -0.00003 0.00000 -0.00211 -0.00210 -1.09117 D24 0.49885 0.00004 0.00000 -0.00289 -0.00288 0.49596 D25 0.03197 -0.00005 0.00000 -0.00209 -0.00209 0.02988 D26 -3.12114 -0.00004 0.00000 -0.00180 -0.00180 -3.12294 D27 3.03839 -0.00003 0.00000 0.00041 0.00041 3.03880 D28 -0.11472 -0.00003 0.00000 0.00070 0.00070 -0.11402 D29 1.94489 0.00008 0.00000 -0.00043 -0.00043 1.94446 D30 -1.20822 0.00009 0.00000 -0.00014 -0.00014 -1.20836 D31 -0.39813 -0.00010 0.00000 0.00338 0.00338 -0.39475 D32 2.89331 0.00020 0.00000 0.01005 0.01004 2.90335 D33 2.88230 -0.00011 0.00000 0.00089 0.00089 2.88318 D34 -0.10945 0.00019 0.00000 0.00755 0.00755 -0.10190 D35 -1.74939 -0.00008 0.00000 -0.00093 -0.00095 -1.75033 D36 0.04337 0.00005 0.00000 0.00518 0.00519 0.04856 D37 -2.76974 0.00005 0.00000 0.00108 0.00107 -2.76867 D38 2.37226 -0.00011 0.00000 -0.00171 -0.00172 2.37054 D39 -2.11816 0.00003 0.00000 0.00440 0.00441 -2.11375 D40 1.35191 0.00002 0.00000 0.00030 0.00029 1.35220 D41 -0.02151 0.00003 0.00000 0.00116 0.00115 -0.02035 D42 3.12236 0.00002 0.00000 0.00084 0.00084 3.12321 D43 3.13210 0.00003 0.00000 0.00085 0.00085 3.13295 D44 -0.00722 0.00001 0.00000 0.00054 0.00054 -0.00668 D45 0.87851 0.00002 0.00000 0.00600 0.00601 0.88452 D46 -3.11656 0.00002 0.00000 0.00687 0.00687 -3.10969 D47 3.07525 -0.00001 0.00000 0.00580 0.00580 3.08105 D48 -0.91982 -0.00001 0.00000 0.00666 0.00666 -0.91316 D49 -0.39977 -0.00008 0.00000 -0.00446 -0.00446 -0.40423 D50 -2.27765 -0.00011 0.00000 -0.00718 -0.00717 -2.28482 D51 -0.82191 -0.00009 0.00000 -0.00340 -0.00339 -0.82530 D52 0.06741 0.00005 0.00000 -0.00816 -0.00818 0.05923 D53 -1.81048 0.00002 0.00000 -0.01087 -0.01089 -1.82136 D54 -0.35473 0.00004 0.00000 -0.00709 -0.00710 -0.36184 D55 0.55357 0.00005 0.00000 -0.00573 -0.00575 0.54783 D56 -1.32431 0.00002 0.00000 -0.00844 -0.00845 -1.33277 D57 0.13143 0.00004 0.00000 -0.00466 -0.00467 0.12675 D58 0.07965 0.00002 0.00000 -0.01381 -0.01380 0.06585 D59 -1.79824 -0.00001 0.00000 -0.01653 -0.01651 -1.81474 D60 -0.34250 0.00001 0.00000 -0.01275 -0.01272 -0.35522 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.016461 0.001800 NO RMS Displacement 0.003208 0.001200 NO Predicted change in Energy=-6.317477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741254 -1.085024 -0.481036 2 6 0 -1.598313 -1.539471 0.085670 3 6 0 -0.598492 -0.625069 0.632562 4 6 0 -0.869138 0.805744 0.536090 5 6 0 -2.104430 1.230408 -0.113138 6 6 0 -3.002932 0.335145 -0.587461 7 1 0 0.843387 -2.156664 1.074561 8 1 0 -3.494421 -1.768913 -0.872804 9 1 0 -1.392363 -2.605695 0.170643 10 6 0 0.607577 -1.100085 1.081481 11 6 0 0.078142 1.727255 0.899193 12 1 0 -2.279110 2.304160 -0.190850 13 1 0 -3.932751 0.648231 -1.056966 14 1 0 0.897106 1.519619 1.578375 15 8 0 1.483815 1.156671 -0.519066 16 16 0 1.980027 -0.207332 -0.604438 17 8 0 3.240346 -0.727955 -0.181050 18 1 0 -0.008864 2.775709 0.638987 19 1 0 1.234536 -0.555256 1.779646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354249 0.000000 3 C 2.458270 1.461119 0.000000 4 C 2.848572 2.496920 1.459376 0.000000 5 C 2.429427 2.822749 2.503341 1.458693 0.000000 6 C 1.447992 2.437262 2.862133 2.457012 1.354173 7 H 4.051907 2.705686 2.149457 3.463893 4.644623 8 H 1.090160 2.136947 3.458456 3.937760 3.391916 9 H 2.134627 1.089252 2.183228 3.470624 3.911938 10 C 3.695450 2.459808 1.371776 2.471906 3.770053 11 C 4.214609 3.760827 2.462184 1.370534 2.456683 12 H 3.432834 3.913240 3.476042 2.182135 1.090639 13 H 2.180718 3.397242 3.948808 3.456641 2.138340 14 H 4.925748 4.220583 2.780478 2.171541 3.457467 15 O 4.783079 4.139372 2.972683 2.602478 3.611886 16 S 4.803755 3.880124 2.890230 3.231852 4.357897 17 O 5.999752 4.913484 3.925458 4.444590 5.692665 18 H 4.860624 4.631770 3.451520 2.152074 2.710175 19 H 4.604155 3.444310 2.163485 2.797176 4.233194 6 7 8 9 10 6 C 0.000000 7 H 4.874998 0.000000 8 H 2.179459 4.770657 0.000000 9 H 3.437615 2.453014 2.491512 0.000000 10 C 4.228597 1.082596 4.592706 2.663879 0.000000 11 C 3.693390 3.962472 5.303430 4.633317 2.882253 12 H 2.135003 5.590189 4.304877 5.002367 4.641193 13 H 1.087667 5.934841 2.463459 4.306812 5.314522 14 H 4.615639 3.711034 6.009012 4.923575 2.682084 15 O 4.561851 3.732022 5.785068 4.785760 2.902153 16 S 5.012430 2.812629 5.699135 4.210215 2.350095 17 O 6.346170 3.059931 6.849760 5.011146 2.943456 18 H 4.052774 5.024377 5.923531 5.576103 3.949377 19 H 4.934790 1.792945 5.556212 3.700513 1.085058 11 12 13 14 15 11 C 0.000000 12 H 2.660385 0.000000 13 H 4.591090 2.495353 0.000000 14 H 1.084022 3.719410 5.570624 0.000000 15 O 2.076763 3.947666 5.466904 2.207989 0.000000 16 S 3.101726 4.961743 5.991470 2.986595 1.453966 17 O 4.146627 6.297477 7.356252 3.692958 2.598359 18 H 1.083759 2.462724 4.774863 1.811351 2.488064 19 H 2.705975 4.940124 6.016278 2.111746 2.876962 16 17 18 19 16 S 0.000000 17 O 1.427834 0.000000 18 H 3.794776 4.848246 0.000000 19 H 2.522036 2.810236 3.733962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718822 -1.138787 -0.451646 2 6 0 -1.566323 -1.555163 0.124866 3 6 0 -0.584945 -0.606852 0.646853 4 6 0 -0.884902 0.815200 0.514291 5 6 0 -2.129197 1.197815 -0.143829 6 6 0 -3.009605 0.272557 -0.593900 7 1 0 0.888366 -2.096875 1.125760 8 1 0 -3.458180 -1.847706 -0.824785 9 1 0 -1.338520 -2.614438 0.236723 10 6 0 0.630987 -1.045503 1.106053 11 6 0 0.043638 1.764849 0.852440 12 1 0 -2.325884 2.265438 -0.248662 13 1 0 -3.946048 0.554484 -1.069935 14 1 0 0.867277 1.591404 1.535549 15 8 0 1.459448 1.187084 -0.552770 16 16 0 1.983396 -0.168228 -0.604012 17 8 0 3.254478 -0.652004 -0.169246 18 1 0 -0.065035 2.804321 0.565694 19 1 0 1.247278 -0.470326 1.789214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0105170 0.6910021 0.5920978 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184298049 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.372760713196E-02 A.U. after 14 cycles Convg = 0.7788D-08 -V/T = 0.9999 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 -0.000002061 -0.000005579 -0.000001001 2 6 -0.000007297 -0.000006328 0.000001023 3 6 -0.000018902 0.000006283 -0.000030843 4 6 -0.000024931 -0.000035964 0.000019449 5 6 0.000000697 0.000011234 0.000007135 6 6 -0.000004866 0.000003393 -0.000000591 7 1 0.000017570 0.000013240 -0.000014431 8 1 0.000000062 -0.000000466 -0.000000086 9 1 0.000000039 -0.000001294 -0.000000637 10 6 0.000043192 0.000007774 0.000014483 11 6 0.000052671 0.000029624 -0.000008572 12 1 0.000000372 0.000000576 -0.000002195 13 1 -0.000000323 0.000000567 0.000000347 14 1 -0.000039366 0.000001523 -0.000046499 15 8 0.000003784 -0.000048005 0.000023422 16 16 -0.000002772 0.000000700 0.000007726 17 8 -0.000010176 -0.000002134 0.000009259 18 1 -0.000003233 0.000028933 0.000028383 19 1 -0.000004461 -0.000004078 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052671 RMS 0.000018315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037276 RMS 0.000009534 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02474 0.00149 0.00527 0.00721 0.00748 Eigenvalues --- 0.01030 0.01081 0.01316 0.01492 0.01632 Eigenvalues --- 0.01717 0.01964 0.02039 0.02198 0.02266 Eigenvalues --- 0.02685 0.02752 0.02897 0.02924 0.03153 Eigenvalues --- 0.03901 0.05483 0.06269 0.07216 0.08954 Eigenvalues --- 0.10116 0.10426 0.10963 0.11042 0.11164 Eigenvalues --- 0.11475 0.14846 0.15345 0.20348 0.22032 Eigenvalues --- 0.23167 0.25720 0.26209 0.26987 0.27525 Eigenvalues --- 0.28054 0.30188 0.34832 0.39305 0.40876 Eigenvalues --- 0.43814 0.50656 0.51271 0.59597 0.63338 Eigenvalues --- 0.70243 Eigenvectors required to have negative eigenvalues: R15 R18 R22 R10 D31 1 0.53346 0.46484 0.28719 0.27836 0.24485 D24 D21 D33 R20 R24 1 -0.22493 -0.20660 0.19047 0.13250 0.13064 RFO step: Lambda0=2.167722324D-08 Lambda=-3.70704439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077169 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55916 0.00000 0.00000 0.00001 0.00001 2.55917 R2 2.73631 0.00001 0.00000 0.00003 0.00003 2.73634 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76111 0.00001 0.00000 -0.00002 -0.00002 2.76109 R5 2.05839 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75782 0.00000 0.00000 0.00004 0.00004 2.75786 R7 2.59228 0.00004 0.00000 0.00013 0.00013 2.59241 R8 2.75653 0.00000 0.00000 0.00004 0.00004 2.75657 R9 2.58993 0.00003 0.00000 -0.00003 -0.00003 2.58991 R10 4.91797 0.00001 0.00000 0.00133 0.00133 4.91931 R11 2.55902 0.00001 0.00000 0.00000 0.00000 2.55901 R12 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R13 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R14 2.04581 -0.00001 0.00000 -0.00001 -0.00001 2.04580 R15 4.44104 -0.00003 0.00000 -0.00222 -0.00222 4.43882 R16 2.05046 -0.00001 0.00000 0.00004 0.00004 2.05050 R17 2.04850 -0.00004 0.00000 -0.00020 -0.00020 2.04830 R18 3.92451 0.00000 0.00000 0.00180 0.00180 3.92632 R19 2.04801 0.00000 0.00000 0.00005 0.00005 2.04806 R20 4.17250 -0.00003 0.00000 -0.00115 -0.00115 4.17135 R21 2.74760 -0.00001 0.00000 -0.00011 -0.00011 2.74749 R22 4.70176 0.00003 0.00000 0.00395 0.00395 4.70571 R23 2.69822 -0.00001 0.00000 0.00005 0.00005 2.69826 R24 4.76596 -0.00001 0.00000 -0.00068 -0.00068 4.76528 A1 2.10877 0.00000 0.00000 0.00001 0.00001 2.10879 A2 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A3 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 A4 2.12250 0.00000 0.00000 -0.00002 -0.00002 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A7 2.05096 0.00000 0.00000 0.00001 0.00001 2.05098 A8 2.10297 0.00001 0.00000 0.00009 0.00009 2.10306 A9 2.12255 -0.00001 0.00000 -0.00007 -0.00007 2.12248 A10 2.06224 0.00000 0.00000 0.00001 0.00001 2.06225 A11 2.11008 0.00000 0.00000 0.00007 0.00007 2.11014 A12 1.56213 -0.00001 0.00000 -0.00087 -0.00087 1.56126 A13 2.10307 -0.00001 0.00000 -0.00006 -0.00006 2.10300 A14 2.14831 0.00001 0.00000 0.00094 0.00094 2.14925 A15 2.12388 0.00000 0.00000 -0.00003 -0.00003 2.12386 A16 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A17 2.11724 0.00000 0.00000 0.00001 0.00001 2.11725 A18 2.09758 0.00000 0.00000 0.00001 0.00001 2.09760 A19 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05842 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 2.12630 0.00001 0.00000 0.00012 0.00012 2.12642 A22 1.71847 0.00000 0.00000 0.00053 0.00053 1.71900 A23 2.14684 0.00000 0.00000 -0.00022 -0.00022 2.14662 A24 1.81209 -0.00002 0.00000 -0.00097 -0.00097 1.81112 A25 1.94798 0.00000 0.00000 -0.00002 -0.00002 1.94797 A26 2.16443 -0.00002 0.00000 -0.00006 -0.00006 2.16437 A27 2.13102 0.00002 0.00000 0.00020 0.00020 2.13122 A28 1.97837 0.00000 0.00000 -0.00013 -0.00013 1.97824 A29 0.92326 -0.00001 0.00000 -0.00018 -0.00018 0.92309 A30 1.77814 0.00001 0.00000 0.00013 0.00013 1.77827 A31 0.87189 0.00001 0.00000 -0.00043 -0.00043 0.87146 A32 2.12804 0.00001 0.00000 0.00019 0.00019 2.12822 A33 1.87619 0.00001 0.00000 0.00030 0.00030 1.87649 A34 0.78340 -0.00001 0.00000 -0.00050 -0.00050 0.78290 A35 2.57277 0.00001 0.00000 -0.00030 -0.00030 2.57247 A36 1.68600 0.00000 0.00000 -0.00010 -0.00010 1.68590 A37 1.73579 -0.00001 0.00000 -0.00009 -0.00009 1.73570 A38 2.24707 0.00000 0.00000 0.00000 0.00000 2.24707 A39 1.54383 0.00000 0.00000 -0.00023 -0.00023 1.54360 A40 1.50104 0.00000 0.00000 -0.00006 -0.00006 1.50098 D1 0.02003 0.00000 0.00000 0.00008 0.00008 0.02011 D2 3.14130 0.00000 0.00000 0.00003 0.00003 3.14134 D3 -3.12243 0.00000 0.00000 0.00007 0.00007 -3.12235 D4 -0.00115 0.00000 0.00000 0.00003 0.00003 -0.00113 D5 -0.00505 0.00000 0.00000 0.00017 0.00017 -0.00489 D6 3.13465 0.00000 0.00000 0.00012 0.00012 3.13477 D7 3.13737 0.00000 0.00000 0.00017 0.00017 3.13754 D8 -0.00611 0.00000 0.00000 0.00013 0.00013 -0.00598 D9 -0.00953 0.00000 0.00000 -0.00040 -0.00040 -0.00993 D10 -3.02899 0.00000 0.00000 -0.00066 -0.00066 -3.02965 D11 -3.13166 0.00000 0.00000 -0.00035 -0.00035 -3.13201 D12 0.13207 0.00000 0.00000 -0.00061 -0.00061 0.13145 D13 -0.01469 0.00000 0.00000 0.00048 0.00048 -0.01422 D14 -3.02305 0.00001 0.00000 0.00039 0.00039 -3.02267 D15 -2.24739 -0.00001 0.00000 -0.00007 -0.00007 -2.24746 D16 3.00331 0.00000 0.00000 0.00075 0.00075 3.00406 D17 -0.00505 0.00001 0.00000 0.00066 0.00066 -0.00439 D18 0.77062 0.00000 0.00000 0.00020 0.00020 0.77082 D19 -0.03381 0.00001 0.00000 0.00021 0.00021 -0.03359 D20 1.92320 0.00000 0.00000 -0.00056 -0.00056 1.92264 D21 -2.77285 0.00001 0.00000 0.00057 0.00057 -2.77228 D22 -3.04818 0.00001 0.00000 -0.00006 -0.00006 -3.04824 D23 -1.09117 -0.00001 0.00000 -0.00083 -0.00083 -1.09201 D24 0.49596 0.00001 0.00000 0.00030 0.00030 0.49626 D25 0.02988 0.00000 0.00000 -0.00026 -0.00026 0.02962 D26 -3.12294 0.00000 0.00000 -0.00020 -0.00020 -3.12314 D27 3.03880 0.00000 0.00000 -0.00016 -0.00016 3.03864 D28 -0.11402 0.00000 0.00000 -0.00010 -0.00010 -0.11412 D29 1.94446 0.00000 0.00000 -0.00075 -0.00075 1.94370 D30 -1.20836 0.00000 0.00000 -0.00070 -0.00070 -1.20906 D31 -0.39475 -0.00001 0.00000 0.00049 0.00049 -0.39427 D32 2.90335 0.00000 0.00000 0.00039 0.00039 2.90374 D33 2.88318 0.00000 0.00000 0.00039 0.00039 2.88357 D34 -0.10190 0.00001 0.00000 0.00029 0.00029 -0.10161 D35 -1.75033 -0.00001 0.00000 -0.00070 -0.00070 -1.75103 D36 0.04856 0.00000 0.00000 -0.00043 -0.00043 0.04814 D37 -2.76867 0.00000 0.00000 -0.00028 -0.00028 -2.76895 D38 2.37054 -0.00001 0.00000 -0.00044 -0.00044 2.37011 D39 -2.11375 0.00000 0.00000 -0.00016 -0.00016 -2.11391 D40 1.35220 0.00000 0.00000 -0.00001 -0.00001 1.35219 D41 -0.02035 0.00000 0.00000 -0.00007 -0.00007 -0.02042 D42 3.12321 0.00000 0.00000 -0.00002 -0.00002 3.12318 D43 3.13295 0.00000 0.00000 -0.00012 -0.00012 3.13282 D44 -0.00668 0.00000 0.00000 -0.00008 -0.00008 -0.00676 D45 0.88452 0.00001 0.00000 0.00014 0.00014 0.88466 D46 -3.10969 0.00000 0.00000 0.00008 0.00008 -3.10961 D47 3.08105 0.00001 0.00000 0.00014 0.00014 3.08119 D48 -0.91316 0.00000 0.00000 0.00008 0.00008 -0.91308 D49 -0.40423 -0.00001 0.00000 0.00012 0.00012 -0.40411 D50 -2.28482 0.00000 0.00000 0.00033 0.00033 -2.28449 D51 -0.82530 -0.00001 0.00000 0.00006 0.00006 -0.82524 D52 0.05923 0.00000 0.00000 -0.00014 -0.00014 0.05909 D53 -1.82136 0.00001 0.00000 0.00007 0.00007 -1.82129 D54 -0.36184 0.00000 0.00000 -0.00020 -0.00020 -0.36204 D55 0.54783 -0.00001 0.00000 -0.00003 -0.00003 0.54780 D56 -1.33277 0.00000 0.00000 0.00018 0.00018 -1.33258 D57 0.12675 -0.00001 0.00000 -0.00008 -0.00008 0.12667 D58 0.06585 0.00001 0.00000 -0.00008 -0.00008 0.06577 D59 -1.81474 0.00002 0.00000 0.00013 0.00013 -1.81461 D60 -0.35522 0.00001 0.00000 -0.00014 -0.00014 -0.35536 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002925 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-1.745142D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741217 -1.084979 -0.481183 2 6 0 -1.597963 -1.539306 0.085004 3 6 0 -0.598341 -0.624809 0.632071 4 6 0 -0.869284 0.805990 0.535905 5 6 0 -2.104975 1.230540 -0.112687 6 6 0 -3.003396 0.335163 -0.586945 7 1 0 0.844022 -2.156091 1.074199 8 1 0 -3.494274 -1.768950 -0.873027 9 1 0 -1.391634 -2.605503 0.169442 10 6 0 0.607810 -1.099608 1.081208 11 6 0 0.077903 1.727676 0.898744 12 1 0 -2.279975 2.304267 -0.190007 13 1 0 -3.933511 0.648128 -1.055951 14 1 0 0.897329 1.519996 1.577185 15 8 0 1.484697 1.155514 -0.519165 16 16 0 1.980504 -0.208618 -0.603810 17 8 0 3.240457 -0.729503 -0.179568 18 1 0 -0.009442 2.776269 0.639095 19 1 0 1.234158 -0.554700 1.779893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458253 1.461106 0.000000 4 C 2.848572 2.496938 1.459398 0.000000 5 C 2.429448 2.822798 2.503384 1.458714 0.000000 6 C 1.448008 2.437292 2.862139 2.457011 1.354171 7 H 4.052213 2.705960 2.149584 3.463972 4.644841 8 H 1.090162 2.136950 3.458440 3.937763 3.391932 9 H 2.134638 1.089255 2.183229 3.470652 3.911991 10 C 3.695573 2.459917 1.371844 2.471936 3.770169 11 C 4.214578 3.760834 2.462236 1.370519 2.456643 12 H 3.432858 3.913288 3.476088 2.182162 1.090639 13 H 2.180730 3.397268 3.948816 3.456648 2.138339 14 H 4.925626 4.220476 2.780370 2.171403 3.457352 15 O 4.783263 4.138824 2.972194 2.603184 3.613392 16 S 4.803925 3.879513 2.889819 3.232595 4.359303 17 O 5.999814 4.912849 3.925059 4.445179 5.693847 18 H 4.860746 4.631911 3.451692 2.152202 2.710298 19 H 4.604049 3.444272 2.163438 2.797044 4.233055 6 7 8 9 10 6 C 0.000000 7 H 4.875281 0.000000 8 H 2.179471 4.770993 0.000000 9 H 3.437646 2.453307 2.491517 0.000000 10 C 4.228724 1.082590 4.592836 2.663985 0.000000 11 C 3.693341 3.962495 5.303397 4.633343 2.882296 12 H 2.135010 5.590381 4.304896 5.002418 4.641299 13 H 1.087671 5.935149 2.463464 4.306836 5.314661 14 H 4.615511 3.710721 6.008900 4.923498 2.681817 15 O 4.562954 3.730415 5.785141 4.784633 2.900982 16 S 5.013506 2.810686 5.699150 4.208835 2.348923 17 O 6.347061 3.057775 6.849667 5.009736 2.942341 18 H 4.052892 5.024529 5.923646 5.576244 3.949542 19 H 4.934637 1.792948 5.556119 3.700558 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591046 2.495363 0.000000 14 H 1.083915 3.719316 5.570509 0.000000 15 O 2.077717 3.949777 5.468324 2.207382 0.000000 16 S 3.102708 4.963619 5.992831 2.986322 1.453907 17 O 4.147558 6.299131 7.357428 3.692788 2.598328 18 H 1.083786 2.462827 4.774985 1.811206 2.490154 19 H 2.706029 4.939973 6.016113 2.111613 2.876329 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 3.796611 4.850000 0.000000 19 H 2.521675 2.809854 3.734075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718471 -1.139843 -0.451047 2 6 0 -1.565393 -1.555327 0.124968 3 6 0 -0.584567 -0.606244 0.646558 4 6 0 -0.885478 0.815602 0.513701 5 6 0 -2.130434 1.197253 -0.143774 6 6 0 -3.010407 0.271286 -0.593233 7 1 0 0.889957 -2.095061 1.126050 8 1 0 -3.457451 -1.849344 -0.823833 9 1 0 -1.336721 -2.614427 0.236736 10 6 0 0.631704 -1.043917 1.105996 11 6 0 0.042587 1.765987 0.851020 12 1 0 -2.327934 2.264719 -0.248671 13 1 0 -3.947338 0.552463 -1.068761 14 1 0 0.866862 1.593166 1.533351 15 8 0 1.459610 1.186676 -0.553740 16 16 0 1.983759 -0.168542 -0.603713 17 8 0 3.254760 -0.651799 -0.168048 18 1 0 -0.066936 2.805425 0.564373 19 1 0 1.247222 -0.468074 1.789327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110443 0.6909034 0.5919738 Standard basis: VSTO-6G (5D, 7F) There are 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3154811974 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.372776938724E-02 A.U. after 11 cycles Convg = 0.7829D-08 -V/T = 0.9999 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 0.000000920 0.000000985 0.000000602 2 6 -0.000000156 0.000001321 -0.000000370 3 6 -0.000001418 0.000000556 -0.000000137 4 6 -0.000001222 -0.000003824 0.000002257 5 6 -0.000000963 -0.000001794 0.000000107 6 6 -0.000000044 -0.000001348 0.000000023 7 1 -0.000004394 -0.000004014 0.000002496 8 1 -0.000000006 0.000000029 0.000000013 9 1 -0.000000098 0.000000179 -0.000000033 10 6 -0.000006339 -0.000003066 0.000004742 11 6 0.000002341 0.000009578 -0.000000852 12 1 0.000000049 -0.000000184 -0.000000193 13 1 0.000000112 -0.000000203 0.000000059 14 1 0.000003380 -0.000000683 -0.000004369 15 8 -0.000009528 0.000009445 0.000001566 16 16 0.000016577 -0.000003256 -0.000013959 17 8 0.000001624 0.000000228 0.000004070 18 1 0.000000001 -0.000002928 0.000002990 19 1 -0.000000836 -0.000001021 0.000000989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016577 RMS 0.000004144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011761 RMS 0.000002072 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02517 0.00158 0.00533 0.00737 0.00804 Eigenvalues --- 0.01015 0.01076 0.01319 0.01487 0.01604 Eigenvalues --- 0.01703 0.01972 0.02054 0.02199 0.02265 Eigenvalues --- 0.02687 0.02754 0.02891 0.02922 0.03203 Eigenvalues --- 0.03886 0.05484 0.06269 0.07216 0.08955 Eigenvalues --- 0.10116 0.10425 0.10963 0.11042 0.11163 Eigenvalues --- 0.11474 0.14846 0.15345 0.20349 0.22032 Eigenvalues --- 0.23167 0.25720 0.26209 0.26987 0.27526 Eigenvalues --- 0.28054 0.30187 0.34831 0.39305 0.40881 Eigenvalues --- 0.43815 0.50651 0.51271 0.59596 0.63338 Eigenvalues --- 0.70244 Eigenvectors required to have negative eigenvalues: R15 R18 R22 R10 D31 1 0.52152 0.47101 0.30517 0.28449 0.24685 D24 D21 D33 R24 R20 1 -0.22180 -0.20241 0.19215 0.12650 0.12431 RFO step: Lambda0=1.594305497D-09 Lambda=-2.13679038D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020285 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00002 -0.00002 2.75784 R7 2.59241 0.00000 0.00000 0.00000 0.00000 2.59241 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58991 0.00000 0.00000 0.00003 0.00003 2.58994 R10 4.91931 0.00000 0.00000 -0.00023 -0.00023 4.91908 R11 2.55901 0.00000 0.00000 0.00000 0.00000 2.55902 R12 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R13 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04581 R15 4.43882 0.00001 0.00000 0.00033 0.00033 4.43915 R16 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 3.92632 0.00000 0.00000 -0.00034 -0.00034 3.92598 R19 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R20 4.17135 0.00000 0.00000 -0.00021 -0.00021 4.17113 R21 2.74749 0.00001 0.00000 0.00005 0.00005 2.74754 R22 4.70571 0.00000 0.00000 -0.00024 -0.00024 4.70547 R23 2.69826 0.00000 0.00000 0.00001 0.00001 2.69828 R24 4.76528 0.00000 0.00000 0.00013 0.00013 4.76541 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05098 A8 2.10306 0.00000 0.00000 -0.00002 -0.00002 2.10303 A9 2.12248 0.00000 0.00000 0.00003 0.00003 2.12251 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 A12 1.56126 0.00000 0.00000 0.00005 0.00005 1.56130 A13 2.10300 0.00000 0.00000 -0.00001 -0.00001 2.10299 A14 2.14925 0.00000 0.00000 -0.00001 -0.00001 2.14923 A15 2.12386 0.00000 0.00000 0.00001 0.00001 2.12386 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A18 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A19 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 2.12642 0.00000 0.00000 -0.00004 -0.00004 2.12638 A22 1.71900 0.00000 0.00000 0.00001 0.00001 1.71902 A23 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A24 1.81112 0.00000 0.00000 0.00013 0.00013 1.81125 A25 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A26 2.16437 0.00000 0.00000 0.00000 0.00000 2.16438 A27 2.13122 0.00000 0.00000 -0.00001 -0.00001 2.13121 A28 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A29 0.92309 0.00000 0.00000 0.00006 0.00006 0.92314 A30 1.77827 0.00000 0.00000 0.00016 0.00016 1.77843 A31 0.87146 0.00000 0.00000 0.00005 0.00005 0.87151 A32 2.12822 0.00000 0.00000 0.00000 0.00000 2.12823 A33 1.87649 0.00000 0.00000 -0.00020 -0.00020 1.87629 A34 0.78290 0.00000 0.00000 0.00004 0.00004 0.78294 A35 2.57247 0.00000 0.00000 0.00002 0.00002 2.57249 A36 1.68590 0.00000 0.00000 -0.00002 -0.00002 1.68588 A37 1.73570 0.00000 0.00000 -0.00007 -0.00007 1.73563 A38 2.24707 0.00000 0.00000 -0.00010 -0.00010 2.24697 A39 1.54360 0.00000 0.00000 0.00017 0.00017 1.54376 A40 1.50098 0.00000 0.00000 -0.00026 -0.00026 1.50072 D1 0.02011 0.00000 0.00000 0.00001 0.00001 0.02012 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00112 D5 -0.00489 0.00000 0.00000 0.00004 0.00004 -0.00485 D6 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D7 3.13754 0.00000 0.00000 0.00004 0.00004 3.13759 D8 -0.00598 0.00000 0.00000 0.00004 0.00004 -0.00594 D9 -0.00993 0.00000 0.00000 -0.00010 -0.00010 -0.01003 D10 -3.02965 0.00000 0.00000 -0.00014 -0.00014 -3.02979 D11 -3.13201 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D12 0.13145 0.00000 0.00000 -0.00013 -0.00013 0.13132 D13 -0.01422 0.00000 0.00000 0.00013 0.00013 -0.01409 D14 -3.02267 0.00000 0.00000 0.00015 0.00015 -3.02252 D15 -2.24746 0.00000 0.00000 0.00011 0.00011 -2.24734 D16 3.00406 0.00000 0.00000 0.00017 0.00017 3.00423 D17 -0.00439 0.00000 0.00000 0.00019 0.00019 -0.00420 D18 0.77082 0.00000 0.00000 0.00016 0.00016 0.77098 D19 -0.03359 0.00000 0.00000 -0.00003 -0.00003 -0.03362 D20 1.92264 0.00000 0.00000 0.00012 0.00012 1.92276 D21 -2.77228 0.00000 0.00000 0.00003 0.00003 -2.77225 D22 -3.04824 0.00000 0.00000 -0.00007 -0.00007 -3.04831 D23 -1.09201 0.00000 0.00000 0.00008 0.00008 -1.09193 D24 0.49626 0.00000 0.00000 -0.00001 -0.00001 0.49625 D25 0.02962 0.00000 0.00000 -0.00008 -0.00008 0.02954 D26 -3.12314 0.00000 0.00000 -0.00007 -0.00007 -3.12322 D27 3.03864 0.00000 0.00000 -0.00010 -0.00010 3.03854 D28 -0.11412 0.00000 0.00000 -0.00010 -0.00010 -0.11422 D29 1.94370 0.00000 0.00000 -0.00003 -0.00003 1.94368 D30 -1.20906 0.00000 0.00000 -0.00002 -0.00002 -1.20908 D31 -0.39427 0.00000 0.00000 -0.00006 -0.00006 -0.39433 D32 2.90374 0.00000 0.00000 0.00007 0.00007 2.90381 D33 2.88357 0.00000 0.00000 -0.00004 -0.00004 2.88354 D34 -0.10161 0.00000 0.00000 0.00009 0.00009 -0.10152 D35 -1.75103 0.00000 0.00000 0.00001 0.00001 -1.75103 D36 0.04814 0.00000 0.00000 -0.00036 -0.00036 0.04777 D37 -2.76895 0.00000 0.00000 0.00000 0.00000 -2.76895 D38 2.37011 0.00000 0.00000 -0.00002 -0.00002 2.37008 D39 -2.11391 0.00000 0.00000 -0.00039 -0.00039 -2.11430 D40 1.35219 0.00000 0.00000 -0.00003 -0.00003 1.35216 D41 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D42 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D43 3.13282 0.00000 0.00000 -0.00001 -0.00001 3.13281 D44 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D45 0.88466 0.00000 0.00000 -0.00042 -0.00042 0.88424 D46 -3.10961 0.00000 0.00000 -0.00055 -0.00055 -3.11016 D47 3.08119 0.00000 0.00000 -0.00041 -0.00041 3.08078 D48 -0.91308 0.00000 0.00000 -0.00055 -0.00055 -0.91363 D49 -0.40411 0.00000 0.00000 0.00034 0.00034 -0.40377 D50 -2.28449 0.00000 0.00000 0.00049 0.00049 -2.28401 D51 -0.82524 0.00000 0.00000 0.00029 0.00029 -0.82494 D52 0.05909 0.00000 0.00000 0.00054 0.00054 0.05963 D53 -1.82129 0.00000 0.00000 0.00069 0.00069 -1.82060 D54 -0.36204 0.00000 0.00000 0.00050 0.00050 -0.36154 D55 0.54780 0.00000 0.00000 0.00043 0.00043 0.54823 D56 -1.33258 0.00000 0.00000 0.00058 0.00058 -1.33201 D57 0.12667 0.00000 0.00000 0.00039 0.00039 0.12706 D58 0.06577 0.00000 0.00000 0.00092 0.00092 0.06669 D59 -1.81461 0.00000 0.00000 0.00107 0.00107 -1.81354 D60 -0.35536 0.00000 0.00000 0.00088 0.00088 -0.35448 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-9.886800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(4,15) 2.6032 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,16) 2.3489 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R19 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R20 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4902 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4279 -DE/DX = 0.0 ! ! R24 R(16,19) 2.5217 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4962 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9023 -DE/DX = 0.0 ! ! A12 A(3,4,15) 89.4535 -DE/DX = 0.0 ! ! A13 A(5,4,11) 120.4932 -DE/DX = 0.0 ! ! A14 A(5,4,15) 123.1429 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.688 -DE/DX = 0.0 ! ! A16 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A17 A(6,5,12) 121.3097 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A19 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A21 A(3,10,7) 121.835 -DE/DX = 0.0 ! ! A22 A(3,10,16) 98.4917 -DE/DX = 0.0 ! ! A23 A(3,10,19) 122.992 -DE/DX = 0.0 ! ! A24 A(7,10,16) 103.7695 -DE/DX = 0.0 ! ! A25 A(7,10,19) 111.6104 -DE/DX = 0.0 ! ! A26 A(4,11,14) 124.0094 -DE/DX = 0.0 ! ! A27 A(4,11,18) 122.1099 -DE/DX = 0.0 ! ! A28 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A29 A(4,15,14) 52.8889 -DE/DX = 0.0 ! ! A30 A(4,15,16) 101.8875 -DE/DX = 0.0 ! ! A31 A(4,15,18) 49.9311 -DE/DX = 0.0 ! ! A32 A(11,15,16) 121.9383 -DE/DX = 0.0 ! ! A33 A(14,15,16) 107.5151 -DE/DX = 0.0 ! ! A34 A(14,15,18) 44.8569 -DE/DX = 0.0 ! ! A35 A(16,15,18) 147.3915 -DE/DX = 0.0 ! ! A36 A(10,16,15) 96.5947 -DE/DX = 0.0 ! ! A37 A(10,16,17) 99.4483 -DE/DX = 0.0 ! ! A38 A(15,16,17) 128.7478 -DE/DX = 0.0 ! ! A39 A(15,16,19) 88.4416 -DE/DX = 0.0 ! ! A40 A(17,16,19) 85.9999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9854 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8976 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2801 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6091 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.768 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3428 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5691 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5863 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.451 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5318 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8146 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1862 -DE/DX = 0.0 ! ! D15 D(2,3,4,15) -128.7697 -DE/DX = 0.0 ! ! D16 D(10,3,4,5) 172.12 -DE/DX = 0.0 ! ! D17 D(10,3,4,11) -0.2515 -DE/DX = 0.0 ! ! D18 D(10,3,4,15) 44.1649 -DE/DX = 0.0 ! ! D19 D(2,3,10,7) -1.9248 -DE/DX = 0.0 ! ! D20 D(2,3,10,16) 110.1591 -DE/DX = 0.0 ! ! D21 D(2,3,10,19) -158.8397 -DE/DX = 0.0 ! ! D22 D(4,3,10,7) -174.6513 -DE/DX = 0.0 ! ! D23 D(4,3,10,16) -62.5674 -DE/DX = 0.0 ! ! D24 D(4,3,10,19) 28.4338 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.6974 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -178.9429 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 174.1014 -DE/DX = 0.0 ! ! D28 D(11,4,5,12) -6.5388 -DE/DX = 0.0 ! ! D29 D(15,4,5,6) 111.366 -DE/DX = 0.0 ! ! D30 D(15,4,5,12) -69.2742 -DE/DX = 0.0 ! ! D31 D(3,4,11,14) -22.5898 -DE/DX = 0.0 ! ! D32 D(3,4,11,18) 166.3719 -DE/DX = 0.0 ! ! D33 D(5,4,11,14) 165.2164 -DE/DX = 0.0 ! ! D34 D(5,4,11,18) -5.8219 -DE/DX = 0.0 ! ! D35 D(3,4,15,14) -100.3269 -DE/DX = 0.0 ! ! D36 D(3,4,15,16) 2.758 -DE/DX = 0.0 ! ! D37 D(3,4,15,18) -158.6492 -DE/DX = 0.0 ! ! D38 D(5,4,15,14) 135.7971 -DE/DX = 0.0 ! ! D39 D(5,4,15,16) -121.1181 -DE/DX = 0.0 ! ! D40 D(5,4,15,18) 77.4747 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 179.4976 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.3872 -DE/DX = 0.0 ! ! D45 D(3,10,16,15) 50.6875 -DE/DX = 0.0 ! ! D46 D(3,10,16,17) -178.1675 -DE/DX = 0.0 ! ! D47 D(7,10,16,15) 176.5393 -DE/DX = 0.0 ! ! D48 D(7,10,16,17) -52.3158 -DE/DX = 0.0 ! ! D49 D(4,15,16,10) -23.1537 -DE/DX = 0.0 ! ! D50 D(4,15,16,17) -130.8917 -DE/DX = 0.0 ! ! D51 D(4,15,16,19) -47.2827 -DE/DX = 0.0 ! ! D52 D(11,15,16,10) 3.3856 -DE/DX = 0.0 ! ! D53 D(11,15,16,17) -104.3523 -DE/DX = 0.0 ! ! D54 D(11,15,16,19) -20.7433 -DE/DX = 0.0 ! ! D55 D(14,15,16,10) 31.3866 -DE/DX = 0.0 ! ! D56 D(14,15,16,17) -76.3513 -DE/DX = 0.0 ! ! D57 D(14,15,16,19) 7.2577 -DE/DX = 0.0 ! ! D58 D(18,15,16,10) 3.7682 -DE/DX = 0.0 ! ! D59 D(18,15,16,17) -103.9698 -DE/DX = 0.0 ! ! D60 D(18,15,16,19) -20.3607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741217 -1.084979 -0.481183 2 6 0 -1.597963 -1.539306 0.085004 3 6 0 -0.598341 -0.624809 0.632071 4 6 0 -0.869284 0.805990 0.535905 5 6 0 -2.104975 1.230540 -0.112687 6 6 0 -3.003396 0.335163 -0.586945 7 1 0 0.844022 -2.156091 1.074199 8 1 0 -3.494274 -1.768950 -0.873027 9 1 0 -1.391634 -2.605503 0.169442 10 6 0 0.607810 -1.099608 1.081208 11 6 0 0.077903 1.727676 0.898744 12 1 0 -2.279975 2.304267 -0.190007 13 1 0 -3.933511 0.648128 -1.055951 14 1 0 0.897329 1.519996 1.577185 15 8 0 1.484697 1.155514 -0.519165 16 16 0 1.980504 -0.208618 -0.603810 17 8 0 3.240457 -0.729503 -0.179568 18 1 0 -0.009442 2.776269 0.639095 19 1 0 1.234158 -0.554700 1.779893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458253 1.461106 0.000000 4 C 2.848572 2.496938 1.459398 0.000000 5 C 2.429448 2.822798 2.503384 1.458714 0.000000 6 C 1.448008 2.437292 2.862139 2.457011 1.354171 7 H 4.052213 2.705960 2.149584 3.463972 4.644841 8 H 1.090162 2.136950 3.458440 3.937763 3.391932 9 H 2.134638 1.089255 2.183229 3.470652 3.911991 10 C 3.695573 2.459917 1.371844 2.471936 3.770169 11 C 4.214578 3.760834 2.462236 1.370519 2.456643 12 H 3.432858 3.913288 3.476088 2.182162 1.090639 13 H 2.180730 3.397268 3.948816 3.456648 2.138339 14 H 4.925626 4.220476 2.780370 2.171403 3.457352 15 O 4.783263 4.138824 2.972194 2.603184 3.613392 16 S 4.803925 3.879513 2.889819 3.232595 4.359303 17 O 5.999814 4.912849 3.925059 4.445179 5.693847 18 H 4.860746 4.631911 3.451692 2.152202 2.710298 19 H 4.604049 3.444272 2.163438 2.797044 4.233055 6 7 8 9 10 6 C 0.000000 7 H 4.875281 0.000000 8 H 2.179471 4.770993 0.000000 9 H 3.437646 2.453307 2.491517 0.000000 10 C 4.228724 1.082590 4.592836 2.663985 0.000000 11 C 3.693341 3.962495 5.303397 4.633343 2.882296 12 H 2.135010 5.590381 4.304896 5.002418 4.641299 13 H 1.087671 5.935149 2.463464 4.306836 5.314661 14 H 4.615511 3.710721 6.008900 4.923498 2.681817 15 O 4.562954 3.730415 5.785141 4.784633 2.900982 16 S 5.013506 2.810686 5.699150 4.208835 2.348923 17 O 6.347061 3.057775 6.849667 5.009736 2.942341 18 H 4.052892 5.024529 5.923646 5.576244 3.949542 19 H 4.934637 1.792948 5.556119 3.700558 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591046 2.495363 0.000000 14 H 1.083915 3.719316 5.570509 0.000000 15 O 2.077717 3.949777 5.468324 2.207382 0.000000 16 S 3.102708 4.963619 5.992831 2.986322 1.453907 17 O 4.147558 6.299131 7.357428 3.692788 2.598328 18 H 1.083786 2.462827 4.774985 1.811206 2.490154 19 H 2.706029 4.939973 6.016113 2.111613 2.876329 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 3.796611 4.850000 0.000000 19 H 2.521675 2.809854 3.734075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718471 -1.139843 -0.451047 2 6 0 -1.565393 -1.555327 0.124968 3 6 0 -0.584567 -0.606244 0.646558 4 6 0 -0.885478 0.815602 0.513701 5 6 0 -2.130434 1.197253 -0.143774 6 6 0 -3.010407 0.271286 -0.593233 7 1 0 0.889957 -2.095061 1.126050 8 1 0 -3.457451 -1.849344 -0.823833 9 1 0 -1.336721 -2.614427 0.236736 10 6 0 0.631704 -1.043917 1.105996 11 6 0 0.042587 1.765987 0.851020 12 1 0 -2.327934 2.264719 -0.248671 13 1 0 -3.947338 0.552463 -1.068761 14 1 0 0.866862 1.593166 1.533351 15 8 0 1.459610 1.186676 -0.553740 16 16 0 1.983759 -0.168542 -0.603713 17 8 0 3.254760 -0.651799 -0.168048 18 1 0 -0.066936 2.805425 0.564373 19 1 0 1.247222 -0.468074 1.789327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110443 0.6909034 0.5919738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29990 0.33110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29039 -0.16791 0.37550 -0.14894 2 1PX 0.00532 0.08266 -0.03733 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04713 5 2 C 1S 0.02045 0.31352 -0.15232 0.15300 -0.36897 6 1PX 0.01011 -0.00935 0.02580 -0.16205 -0.04614 7 1PY 0.00878 0.11233 -0.04611 0.01497 -0.01342 8 1PZ 0.00328 -0.00479 0.01083 -0.07971 -0.02223 9 3 C 1S 0.06751 0.38694 -0.10603 -0.27093 -0.31979 10 1PX 0.02936 -0.04238 0.05035 -0.15111 -0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07192 0.19086 12 1PZ -0.00165 -0.03436 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38665 -0.09382 -0.29617 0.27747 14 1PX 0.02075 -0.01401 0.05369 -0.17128 -0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20611 16 1PZ 0.00198 -0.02345 0.01598 -0.07355 -0.03555 17 5 C 1S 0.01235 0.31332 -0.14638 0.12578 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14045 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09074 0.00509 20 1PZ 0.00259 0.01691 0.00181 -0.06991 0.01300 21 6 C 1S 0.00692 0.28447 -0.16341 0.35600 0.19451 22 1PX 0.00476 0.10052 -0.04688 0.03778 0.05231 23 1PY -0.00079 -0.01980 0.01452 -0.06048 0.13279 24 1PZ 0.00206 0.05063 -0.02435 0.01933 0.02716 25 7 H 1S 0.03374 0.05443 -0.01883 -0.10070 -0.13832 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06086 27 9 H 1S 0.00778 0.09559 -0.04690 0.04018 -0.16973 28 10 C 1S 0.09250 0.17712 -0.02937 -0.29956 -0.30791 29 1PX 0.01508 -0.09346 0.01914 0.07320 0.10420 30 1PY 0.02790 0.04497 0.00930 -0.06393 0.01432 31 1PZ -0.02723 -0.03525 0.00459 0.01837 0.03989 32 11 C 1S 0.03902 0.20250 0.00419 -0.35193 0.29784 33 1PX 0.00703 -0.05691 0.03668 0.04903 -0.08986 34 1PY -0.02376 -0.08029 0.00044 0.08844 -0.01654 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03661 36 12 H 1S 0.00348 0.09743 -0.04402 0.02716 0.18068 37 13 H 1S 0.00115 0.08086 -0.05037 0.13530 0.07826 38 14 H 1S 0.03049 0.07831 0.01717 -0.15475 0.09022 39 15 O 1S 0.40303 0.17227 0.59204 0.15135 0.03338 40 1PX 0.10515 -0.01917 0.04828 0.06491 -0.01664 41 1PY -0.21451 -0.04577 -0.17579 -0.05216 0.01444 42 1PZ 0.01629 0.01602 -0.00725 -0.04663 0.01548 43 16 S 1S 0.62415 -0.03484 0.04119 0.03668 -0.00783 44 1PX 0.15328 -0.15559 -0.28706 0.00750 0.03910 45 1PY 0.12462 0.09545 0.32024 0.08976 0.01914 46 1PZ 0.11723 -0.00999 -0.05758 -0.04702 -0.01501 47 1D 0 -0.05508 0.00334 -0.01126 -0.01131 -0.00328 48 1D+1 0.02961 -0.01632 -0.02713 0.00320 0.00484 49 1D-1 -0.01113 0.00665 0.01363 0.00007 0.00207 50 1D+2 0.00540 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 -0.07481 0.00619 -0.00811 -0.01073 -0.00622 52 17 O 1S 0.47650 -0.24409 -0.49700 -0.03438 0.04955 53 1PX -0.23619 0.07415 0.13658 0.01029 -0.00387 54 1PY 0.11719 -0.02574 -0.02522 0.01212 0.00987 55 1PZ -0.06820 0.03240 0.05097 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00090 -0.12343 0.14049 57 19 H 1S 0.05521 0.06383 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 1 1 C 1S 0.30813 0.26579 0.10557 0.14546 -0.19171 2 1PX 0.08559 -0.18383 -0.14761 -0.00136 0.05208 3 1PY -0.16063 0.08737 0.17027 -0.11663 0.12761 4 1PZ 0.04260 -0.09422 -0.07213 -0.00366 0.02519 5 2 C 1S 0.26834 -0.20910 -0.29714 -0.04872 0.12727 6 1PX -0.17803 -0.11898 -0.02562 -0.16427 0.19332 7 1PY -0.03354 -0.05230 0.20080 -0.04619 0.03843 8 1PZ -0.08747 -0.06517 -0.00817 -0.09065 0.09388 9 3 C 1S -0.15305 -0.16660 0.20030 -0.16263 0.13010 10 1PX -0.14892 0.23831 -0.02320 0.05170 -0.10681 11 1PY 0.04238 -0.03085 0.31804 0.09744 -0.10793 12 1PZ -0.06096 0.10573 0.00145 0.00066 -0.07644 13 4 C 1S 0.10524 -0.20152 0.22710 0.13994 -0.15578 14 1PX 0.14439 0.18319 0.10340 -0.08945 0.12487 15 1PY 0.13549 0.11256 -0.28260 0.08290 -0.05995 16 1PZ 0.06295 0.08345 0.06125 -0.03764 0.06837 17 5 C 1S -0.29638 -0.17200 -0.28256 0.08111 -0.10914 18 1PX 0.14322 -0.15731 0.06829 0.15540 -0.19422 19 1PY 0.05007 -0.02315 -0.18795 0.05890 -0.06539 20 1PZ 0.07051 -0.08486 0.03771 0.08284 -0.10093 21 6 C 1S -0.25342 0.30965 0.09793 -0.16783 0.18869 22 1PX -0.03505 -0.12678 -0.06210 0.05790 -0.07495 23 1PY -0.20857 -0.13703 -0.22855 -0.06908 0.10491 24 1PZ -0.01922 -0.06663 -0.03092 0.02958 -0.03907 25 7 H 1S -0.14470 0.15785 -0.17707 0.06747 -0.15040 26 8 H 1S 0.15551 0.17758 0.05643 0.11272 -0.16627 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02150 0.06552 28 10 C 1S -0.32731 0.32714 -0.16774 0.10097 -0.24091 29 1PX 0.03947 0.09167 -0.07838 0.16436 -0.11438 30 1PY 0.00043 0.01060 0.15465 0.00909 0.03068 31 1PZ 0.01144 0.05288 -0.03184 0.01547 -0.11701 32 11 C 1S 0.37823 0.26301 -0.15398 -0.11653 0.20958 33 1PX -0.01657 0.09875 -0.03089 -0.14314 0.11423 34 1PY 0.00055 0.04046 -0.18317 -0.06423 0.09307 35 1PZ -0.00079 0.05378 0.00331 -0.01979 0.09783 36 12 H 1S -0.12271 -0.06710 -0.24895 0.04954 -0.06183 37 13 H 1S -0.12191 0.19837 0.04968 -0.12432 0.15275 38 14 H 1S 0.16102 0.18874 -0.07484 -0.11672 0.17101 39 15 O 1S 0.05050 -0.04619 -0.03663 -0.41137 -0.30357 40 1PX -0.03122 -0.04678 0.00921 0.08615 0.05594 41 1PY 0.03597 0.02005 -0.03585 -0.24654 -0.16220 42 1PZ 0.03218 0.06664 -0.02039 -0.03959 0.01656 43 16 S 1S -0.03709 0.01420 0.00789 0.41381 0.31711 44 1PX 0.04398 -0.04526 0.00500 -0.07479 -0.00705 45 1PY 0.01866 -0.04691 0.01637 -0.03751 -0.00534 46 1PZ -0.01793 0.06678 -0.02191 0.00023 -0.04349 47 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 48 1D+1 0.00511 -0.00716 0.00103 -0.00660 -0.00162 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 -0.00602 0.00886 -0.00420 0.00766 0.00220 52 17 O 1S 0.06762 -0.04544 0.00988 -0.41205 -0.29654 53 1PX 0.00663 -0.01564 0.00523 -0.19164 -0.15654 54 1PY 0.00847 -0.01254 0.00731 0.05167 0.06860 55 1PZ -0.00958 0.02528 -0.01154 -0.04625 -0.07745 56 18 H 1S 0.17366 0.12867 -0.17567 -0.08349 0.13063 57 19 H 1S -0.12881 0.21034 -0.07594 0.10793 -0.17714 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03271 -0.03113 -0.18268 -0.00423 -0.02845 2 1PX 0.27511 0.12699 0.10991 0.00948 -0.16940 3 1PY 0.18988 -0.27657 0.12774 -0.00341 -0.10032 4 1PZ 0.14156 0.06515 0.05644 0.09732 -0.02910 5 2 C 1S -0.00750 0.07971 0.17719 0.00422 0.00149 6 1PX -0.12527 -0.20475 0.06597 -0.09696 0.06597 7 1PY 0.25007 -0.18304 -0.20867 -0.02371 -0.07545 8 1PZ -0.05746 -0.09873 0.03381 0.08264 0.11058 9 3 C 1S -0.10300 -0.02735 -0.21072 -0.00365 0.03519 10 1PX -0.15027 0.07581 -0.14928 -0.06071 -0.17278 11 1PY 0.07300 0.27018 0.03598 0.01854 0.08685 12 1PZ -0.06411 0.05653 -0.06069 0.23572 0.05433 13 4 C 1S -0.09591 -0.01551 0.21246 0.01716 0.06751 14 1PX -0.11845 0.18831 0.11575 -0.07696 -0.14063 15 1PY -0.14141 -0.20247 0.13189 0.00401 -0.14870 16 1PZ -0.05574 0.10843 0.04908 0.23937 0.02299 17 5 C 1S -0.00208 0.07563 -0.17456 -0.00555 0.01409 18 1PX -0.00476 -0.25132 0.03365 -0.08448 0.05763 19 1PY -0.27971 0.06203 -0.22372 -0.04678 0.00852 20 1PZ -0.00066 -0.12409 0.01636 0.08631 0.08627 21 6 C 1S -0.04180 -0.02305 0.19245 0.01156 -0.01732 22 1PX 0.32489 0.00223 -0.13983 0.00299 -0.14066 23 1PY -0.04225 0.31660 0.03660 0.02906 0.02760 24 1PZ 0.16634 0.00444 -0.07116 0.09385 -0.02230 25 7 H 1S 0.07759 -0.20236 0.17717 0.01969 0.04171 26 8 H 1S -0.25364 0.03096 -0.21558 -0.02949 0.12444 27 9 H 1S -0.17874 0.11331 0.24420 0.01019 0.07237 28 10 C 1S 0.07087 -0.06154 0.02579 0.06330 -0.01161 29 1PX 0.25881 0.06935 0.28165 -0.06740 0.09050 30 1PY -0.00759 0.30599 -0.17532 0.00304 -0.04048 31 1PZ 0.12398 0.06828 0.11841 0.26260 0.15580 32 11 C 1S 0.05906 -0.05714 -0.02331 0.05250 -0.03555 33 1PX 0.23423 0.18033 -0.20855 -0.08217 0.13026 34 1PY 0.11904 -0.26771 -0.27722 0.01647 0.03446 35 1PZ 0.09856 0.13166 -0.07996 0.24765 0.06122 36 12 H 1S -0.17840 0.10807 -0.25043 -0.03098 0.00021 37 13 H 1S -0.25654 0.03839 0.20748 -0.01934 0.09053 38 14 H 1S 0.18784 0.15701 -0.12322 0.08728 0.08518 39 15 O 1S 0.01704 -0.02840 0.01983 -0.12505 0.22116 40 1PX -0.02628 -0.04991 -0.03841 0.42057 0.07979 41 1PY 0.04986 -0.03384 -0.02348 -0.08966 0.46999 42 1PZ 0.11507 0.14715 -0.01701 -0.27909 0.06509 43 16 S 1S -0.00361 -0.03346 -0.02017 -0.07736 -0.01237 44 1PX -0.01562 -0.05011 -0.02909 0.20633 0.31378 45 1PY -0.03577 0.00326 -0.01823 0.30801 -0.12386 46 1PZ 0.10651 0.12514 0.02461 -0.27363 0.02527 47 1D 0 0.01297 0.00984 0.00221 -0.01954 0.00903 48 1D+1 -0.00108 -0.00386 0.00299 -0.01029 0.02040 49 1D-1 0.00619 0.01343 -0.00594 -0.00224 -0.00236 50 1D+2 0.00131 0.00341 -0.00632 -0.03309 0.04813 51 1D-2 0.00733 -0.00049 -0.00741 0.03791 0.02840 52 17 O 1S -0.03598 0.03205 0.02086 0.06344 -0.31536 53 1PX -0.04656 0.01056 0.00255 0.27838 -0.38451 54 1PY -0.00605 -0.00707 -0.03689 0.20130 0.17831 55 1PZ 0.05935 0.09069 0.04090 -0.17389 -0.18928 56 18 H 1S 0.06892 -0.22916 -0.17242 -0.00515 -0.01021 57 19 H 1S 0.18725 0.13684 0.10475 0.11339 0.08605 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02326 0.02698 0.03760 -0.05883 0.00800 2 1PX -0.20261 0.22871 0.12249 0.10161 -0.11270 3 1PY 0.01531 0.07477 0.17680 -0.02864 0.30340 4 1PZ -0.07557 0.13373 0.05219 0.03697 0.10494 5 2 C 1S 0.02210 0.06659 0.00119 0.05272 0.06198 6 1PX 0.19051 -0.11522 -0.05731 -0.08159 0.08321 7 1PY -0.00706 0.43539 -0.00583 -0.11328 -0.10028 8 1PZ 0.12501 -0.02602 -0.03866 -0.04609 0.21002 9 3 C 1S 0.02191 0.05034 -0.03268 0.02937 -0.03622 10 1PX -0.19931 -0.19934 0.21628 0.09583 -0.00938 11 1PY -0.03175 -0.01135 -0.16539 0.11236 -0.15905 12 1PZ -0.06480 -0.05141 0.09523 0.05424 0.16807 13 4 C 1S 0.02493 -0.03891 -0.03186 -0.00669 -0.05853 14 1PX -0.20646 0.13909 0.14162 -0.08175 -0.13450 15 1PY -0.06132 0.03768 0.26096 -0.05197 0.17105 16 1PZ -0.04431 0.09131 0.04448 -0.11540 0.11247 17 5 C 1S 0.02197 -0.06571 -0.00340 -0.07177 0.04170 18 1PX 0.15965 -0.05997 -0.04453 0.07660 0.06100 19 1PY 0.09093 0.44760 -0.00656 -0.10637 0.13177 20 1PZ 0.11870 -0.02148 -0.03986 -0.00669 0.19113 21 6 C 1S -0.02295 -0.03168 0.03750 0.05229 0.02150 22 1PX -0.17124 -0.28842 0.16328 -0.09468 -0.01679 23 1PY -0.10724 -0.03477 -0.10604 0.05682 -0.30628 24 1PZ -0.05841 -0.13635 0.06931 -0.07955 0.14956 25 7 H 1S -0.00250 0.02408 -0.09961 -0.26697 -0.26895 26 8 H 1S 0.10212 -0.16880 -0.14374 -0.08172 -0.11746 27 9 H 1S 0.05553 -0.28773 -0.01032 0.08335 0.13062 28 10 C 1S -0.04929 0.01755 0.00552 0.03643 -0.03571 29 1PX 0.14346 0.15040 -0.23130 0.02185 -0.04185 30 1PY 0.00299 0.00553 0.08261 0.42860 0.35511 31 1PZ 0.06598 0.12155 -0.08427 0.12038 0.14596 32 11 C 1S -0.02891 -0.02075 -0.01275 -0.02966 -0.03306 33 1PX 0.12067 -0.11888 -0.16013 -0.17480 0.02604 34 1PY 0.07121 -0.04029 -0.19306 0.42931 -0.11915 35 1PZ 0.10504 -0.05708 -0.09986 -0.26534 0.13851 36 12 H 1S 0.04884 0.29747 -0.00174 -0.11609 0.09897 37 13 H 1S 0.09384 0.19802 -0.12678 0.12691 -0.08604 38 14 H 1S 0.10993 -0.09513 -0.11417 -0.27050 0.09132 39 15 O 1S -0.16492 0.02521 0.01470 -0.00377 0.05779 40 1PX 0.19822 0.01101 0.20890 0.02420 -0.17649 41 1PY -0.20267 0.03707 0.17316 0.03486 -0.02622 42 1PZ 0.33151 -0.03094 0.28036 -0.05425 -0.05883 43 16 S 1S -0.08457 -0.01276 -0.09965 -0.00936 0.04066 44 1PX -0.06190 0.02737 0.21444 0.00943 -0.10216 45 1PY 0.22091 -0.00742 0.14095 0.03322 -0.15827 46 1PZ 0.34474 0.01206 0.26339 0.04877 -0.04006 47 1D 0 0.02517 0.00337 0.01995 0.01322 -0.00745 48 1D+1 0.00741 0.00589 0.02290 0.00836 -0.00148 49 1D-1 0.03559 -0.00644 0.02976 -0.00830 -0.01523 50 1D+2 -0.04124 0.00036 0.02534 0.00634 -0.00608 51 1D-2 0.03919 0.00124 0.06337 0.01587 -0.05732 52 17 O 1S 0.08943 -0.02433 -0.14034 -0.00533 0.01101 53 1PX 0.13458 -0.03743 -0.13280 -0.00406 -0.10337 54 1PY 0.13550 0.01141 0.36536 0.06499 -0.26191 55 1PZ 0.40555 0.00871 0.15497 0.07289 -0.04553 56 18 H 1S 0.00435 -0.01022 -0.11636 0.35526 -0.13450 57 19 H 1S 0.08131 0.12157 -0.09424 0.22147 0.17241 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00485 0.01692 -0.00621 2 1PX -0.10794 -0.27339 0.08998 -0.02543 0.01670 3 1PY -0.15873 -0.04008 0.02178 0.30216 -0.04338 4 1PZ 0.29506 -0.12313 -0.25724 0.06153 0.02579 5 2 C 1S -0.04251 0.00914 0.00406 -0.02363 0.00199 6 1PX -0.21461 0.27119 0.14796 -0.06144 -0.02130 7 1PY 0.06243 0.09374 -0.01148 -0.31831 0.04189 8 1PZ 0.22209 0.18789 -0.20580 0.01912 -0.00896 9 3 C 1S 0.03790 0.05386 0.01222 0.00549 -0.01498 10 1PX -0.07128 -0.27057 0.02489 0.03318 0.02916 11 1PY 0.00986 -0.07305 0.01605 0.36167 -0.06482 12 1PZ 0.21225 -0.05704 -0.09277 0.02025 -0.01196 13 4 C 1S 0.01848 -0.06403 0.00562 0.01659 -0.00820 14 1PX -0.05936 0.29426 0.00131 0.14406 -0.08586 15 1PY 0.00138 0.02062 0.00609 -0.33076 0.04512 16 1PZ 0.28384 0.05596 0.14452 0.07582 -0.03824 17 5 C 1S -0.03160 -0.00258 -0.00447 -0.01520 0.01767 18 1PX -0.24012 -0.26183 -0.01339 -0.13261 0.06608 19 1PY -0.11446 -0.01805 0.01550 0.26986 -0.04042 20 1PZ 0.21778 -0.21434 -0.10054 -0.01823 0.06279 21 6 C 1S -0.00073 -0.02942 0.00120 0.01654 -0.00455 22 1PX -0.11184 0.29576 0.13533 0.05917 -0.06686 23 1PY 0.17373 0.04829 -0.01375 -0.28564 0.03156 24 1PZ 0.30567 0.09933 -0.15146 0.10410 -0.00096 25 7 H 1S 0.08254 -0.04249 -0.03083 0.15779 -0.01824 26 8 H 1S 0.06458 0.23265 0.01423 -0.16633 0.00338 27 9 H 1S -0.08614 -0.00695 0.01876 0.24478 -0.03935 28 10 C 1S -0.02393 -0.05173 -0.01366 -0.02078 0.00822 29 1PX -0.10963 0.19438 0.05717 0.05886 -0.03009 30 1PY -0.16185 0.06828 0.04890 -0.19296 0.01683 31 1PZ -0.03702 0.22953 -0.06877 -0.07020 -0.02704 32 11 C 1S 0.01490 0.04253 0.02820 -0.02434 0.01000 33 1PX -0.19534 -0.17641 -0.12815 0.02841 0.08272 34 1PY 0.11370 -0.04574 0.02192 0.15768 -0.05380 35 1PZ 0.01098 -0.19498 0.22469 -0.05630 0.10284 36 12 H 1S -0.08702 0.04106 0.02036 0.25063 -0.04254 37 13 H 1S 0.00457 -0.25184 -0.04459 -0.13509 0.05474 38 14 H 1S -0.13107 -0.17149 0.03869 -0.06605 0.10736 39 15 O 1S 0.03709 -0.01442 0.05357 -0.00930 0.00347 40 1PX -0.02650 -0.11549 0.39768 -0.04710 -0.44605 41 1PY -0.04240 -0.04136 0.16344 0.00992 0.00311 42 1PZ 0.03242 -0.07091 -0.37976 -0.08757 -0.51547 43 16 S 1S 0.00301 -0.01126 -0.01790 0.00770 0.00309 44 1PX -0.09540 0.01160 -0.00029 -0.00709 -0.04665 45 1PY -0.09194 0.04024 -0.07113 0.02440 0.05024 46 1PZ 0.17102 -0.00185 0.05472 0.00542 -0.01190 47 1D 0 0.00787 0.00359 0.03112 0.01095 0.03930 48 1D+1 0.03644 0.01695 0.06051 0.02048 0.10762 49 1D-1 -0.02117 -0.00885 -0.08740 -0.01406 -0.08264 50 1D+2 -0.03764 0.02600 -0.10881 0.01878 0.12373 51 1D-2 -0.03406 -0.00734 0.01669 0.01913 0.02576 52 17 O 1S -0.00409 -0.00582 -0.00707 0.00193 -0.00334 53 1PX -0.19603 -0.00449 -0.23679 0.00851 -0.07370 54 1PY -0.19342 0.11354 -0.32194 0.12420 0.52237 55 1PZ 0.29180 0.03267 0.41164 0.09785 0.36542 56 18 H 1S 0.10339 0.04803 -0.00531 0.13767 -0.06910 57 19 H 1S -0.14469 0.18614 0.01177 -0.11212 -0.00505 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 -0.03884 1 1 C 1S 0.00473 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09095 -0.18655 0.05133 0.10500 -0.16613 3 1PY 0.00959 -0.00521 -0.00103 0.00047 -0.00011 4 1PZ -0.08253 0.38884 -0.10007 -0.18556 0.32846 5 2 C 1S -0.02632 -0.00077 -0.00239 -0.01017 -0.00685 6 1PX -0.12443 -0.21397 -0.03670 0.12679 0.11759 7 1PY -0.03917 0.00112 0.00086 -0.00397 -0.00763 8 1PZ 0.08916 0.40930 0.07103 -0.29404 -0.25701 9 3 C 1S 0.01902 -0.01213 0.00281 0.00183 0.00879 10 1PX -0.11300 0.02285 -0.11886 -0.03558 0.14358 11 1PY 0.01326 -0.02473 -0.00609 -0.02299 0.03549 12 1PZ 0.40007 -0.02500 0.23573 0.13865 -0.30685 13 4 C 1S 0.01113 -0.00683 0.01089 0.00230 0.00392 14 1PX -0.02529 0.17661 -0.12870 0.10681 0.02713 15 1PY -0.04144 0.01009 0.01665 -0.01943 -0.02028 16 1PZ -0.01057 -0.39720 0.28089 -0.22563 -0.05695 17 5 C 1S 0.00516 0.01402 -0.00592 0.00964 -0.01174 18 1PX 0.19815 0.17164 0.04418 -0.11287 0.13351 19 1PY 0.00616 -0.00511 -0.00208 0.00158 0.00327 20 1PZ -0.31461 -0.25925 -0.10983 0.25768 -0.29812 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17088 0.00433 0.12940 -0.14580 -0.07869 23 1PY -0.01228 -0.00173 0.00519 -0.00438 -0.00060 24 1PZ -0.38761 -0.04520 -0.24157 0.27022 0.15780 25 7 H 1S 0.06072 -0.00923 -0.00499 0.01850 0.00755 26 8 H 1S -0.03488 -0.00370 0.00097 -0.00703 -0.00169 27 9 H 1S 0.00521 -0.00498 -0.00194 -0.00608 0.00532 28 10 C 1S -0.04123 0.00248 -0.02510 -0.05610 -0.03588 29 1PX -0.27823 0.00623 -0.01729 -0.24848 -0.17346 30 1PY -0.16769 0.01405 -0.01419 -0.11396 -0.06720 31 1PZ 0.36033 -0.03884 -0.00519 0.41452 0.31067 32 11 C 1S -0.00427 0.02737 -0.02840 0.01959 -0.03272 33 1PX 0.04170 0.17341 -0.09137 0.22347 -0.28218 34 1PY 0.02153 -0.10241 0.02789 -0.09544 0.10658 35 1PZ -0.01111 -0.15679 0.07547 -0.31406 0.40000 36 12 H 1S 0.00535 -0.00473 -0.00276 0.00241 0.00491 37 13 H 1S 0.01908 0.01376 -0.00313 0.00549 -0.00275 38 14 H 1S 0.01041 0.06910 -0.04552 0.01153 -0.01237 39 15 O 1S -0.02037 -0.03965 0.03158 -0.05810 0.05840 40 1PX -0.15547 0.26551 -0.08099 0.04410 -0.08511 41 1PY -0.25770 0.18522 0.35937 0.11437 -0.01047 42 1PZ 0.04792 -0.16892 0.18338 0.03117 0.22174 43 16 S 1S -0.11956 0.12773 0.41750 0.20204 0.04550 44 1PX 0.04679 -0.00489 -0.20064 0.00760 0.01594 45 1PY 0.05958 -0.00532 -0.21272 0.01217 -0.09672 46 1PZ 0.04132 -0.09581 -0.09161 -0.18765 -0.21259 47 1D 0 -0.05165 0.05509 0.13300 0.06889 0.02306 48 1D+1 0.04956 0.00690 -0.05770 0.02149 0.01755 49 1D-1 -0.01074 -0.02677 0.06733 0.01063 0.05554 50 1D+2 -0.00730 -0.06186 0.02547 -0.04239 0.00995 51 1D-2 -0.13332 0.08910 0.22564 0.06921 0.00363 52 17 O 1S -0.01976 0.01282 0.01948 0.00115 0.00010 53 1PX -0.25630 0.06502 0.39810 0.04511 -0.02339 54 1PY -0.10145 -0.12047 0.10993 -0.10978 0.04281 55 1PZ 0.05997 0.20105 0.13808 0.25327 0.12622 56 18 H 1S 0.01432 -0.05072 0.00158 -0.01564 -0.00238 57 19 H 1S -0.04656 -0.00322 -0.03993 0.01592 0.04670 31 32 33 34 35 V V V V V Eigenvalues -- -0.01310 0.02282 0.03064 0.04073 0.08866 1 1 C 1S -0.00019 0.00039 0.00018 0.00002 0.00103 2 1PX 0.01074 -0.15010 -0.02324 0.18126 -0.14610 3 1PY -0.00060 -0.00176 -0.00157 0.00028 -0.00197 4 1PZ -0.02026 0.30220 0.05138 -0.36053 0.29648 5 2 C 1S -0.00767 0.00600 0.01373 -0.00430 0.00007 6 1PX 0.05801 0.14732 0.14444 -0.11479 0.14698 7 1PY -0.00705 0.00709 0.01501 -0.00574 0.00093 8 1PZ -0.13784 -0.27799 -0.24811 0.21834 -0.28901 9 3 C 1S 0.00429 -0.00744 0.00390 0.03137 0.03890 10 1PX -0.11707 0.01697 -0.17354 -0.06102 -0.14924 11 1PY -0.00094 -0.01474 -0.01767 0.01299 0.00723 12 1PZ 0.21348 -0.00615 0.40297 0.14103 0.35375 13 4 C 1S -0.00715 0.01282 -0.00243 -0.02677 -0.03667 14 1PX 0.10932 -0.13865 -0.05628 0.10725 0.15080 15 1PY -0.00812 0.00478 0.02269 -0.00518 -0.00250 16 1PZ -0.22021 0.29357 0.13380 -0.25183 -0.34178 17 5 C 1S -0.00098 0.00462 0.01005 -0.00159 0.00417 18 1PX 0.08961 0.09125 0.21588 0.06388 -0.15469 19 1PY -0.00022 -0.00226 -0.00495 -0.00080 0.00014 20 1PZ -0.17819 -0.15968 -0.38255 -0.13007 0.30798 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00114 22 1PX -0.12311 0.01060 -0.16233 -0.15005 0.15127 23 1PY -0.00201 0.00081 0.00099 -0.00227 -0.00108 24 1PZ 0.24186 -0.01973 0.32240 0.29427 -0.30051 25 7 H 1S -0.00693 0.00673 -0.00337 0.01270 0.00264 26 8 H 1S -0.00223 0.00185 0.00442 -0.00181 0.00029 27 9 H 1S 0.00044 -0.00495 -0.00497 0.00417 0.00120 28 10 C 1S -0.05245 -0.00047 0.05349 0.03135 0.02046 29 1PX -0.09107 0.00152 0.20607 0.10184 0.12247 30 1PY -0.05305 -0.00748 0.08920 0.04009 0.04770 31 1PZ 0.11990 -0.02687 -0.30908 -0.16332 -0.16531 32 11 C 1S 0.00110 -0.00182 0.00824 -0.01671 0.01079 33 1PX -0.09760 0.13761 0.11780 -0.21416 -0.12502 34 1PY 0.02981 -0.04481 -0.03747 0.06888 0.03310 35 1PZ 0.14879 -0.18827 -0.15932 0.29109 0.15327 36 12 H 1S 0.00100 0.00029 -0.00376 -0.00063 -0.00475 37 13 H 1S -0.00027 0.00226 0.00389 -0.00067 0.00105 38 14 H 1S 0.02638 -0.01577 -0.00222 0.00197 0.01951 39 15 O 1S 0.01519 -0.10473 0.02621 -0.01483 0.07756 40 1PX 0.10314 -0.24191 0.11817 -0.26222 -0.04740 41 1PY 0.07327 0.13674 -0.10463 0.04244 -0.13865 42 1PZ -0.26761 -0.14292 0.08242 0.07060 0.00829 43 16 S 1S 0.03730 0.13276 -0.11161 0.08318 -0.00629 44 1PX -0.26062 0.30495 -0.06375 0.37498 0.26789 45 1PY -0.16076 0.40319 -0.10803 0.24437 -0.17823 46 1PZ 0.60926 0.26484 -0.28757 -0.03761 -0.01197 47 1D 0 -0.04803 0.09856 -0.04143 0.10550 0.01198 48 1D+1 -0.03580 -0.07999 0.04171 -0.07345 -0.06383 49 1D-1 -0.01843 -0.03596 -0.00559 0.01081 0.02776 50 1D+2 0.01000 0.00281 -0.01062 -0.01113 -0.11241 51 1D-2 0.03540 0.06336 -0.04912 0.04728 0.00784 52 17 O 1S -0.00706 -0.07928 0.04485 -0.07741 -0.07724 53 1PX 0.15983 0.13077 -0.11675 0.08113 0.12005 54 1PY 0.06128 -0.30105 0.12159 -0.20926 0.00130 55 1PZ -0.30037 -0.03930 0.07814 0.09971 0.08408 56 18 H 1S -0.00949 0.00860 0.00752 -0.02118 -0.02148 57 19 H 1S -0.05479 -0.00590 -0.02604 -0.00940 -0.03341 36 37 38 39 40 V V V V V Eigenvalues -- 0.10093 0.13863 0.14011 0.15605 0.16548 1 1 C 1S -0.00069 0.08264 0.01538 -0.17468 0.15484 2 1PX -0.04987 -0.07383 0.13678 0.05339 -0.18533 3 1PY 0.00419 0.28742 0.02821 -0.35423 0.33236 4 1PZ 0.09336 -0.04131 0.06209 0.02323 -0.08923 5 2 C 1S 0.00369 0.07660 0.16535 -0.10142 -0.14435 6 1PX 0.05518 0.04066 0.32314 -0.08953 -0.30061 7 1PY 0.00741 0.20304 0.23427 -0.13351 -0.11268 8 1PZ -0.10286 0.02862 0.18018 -0.04270 -0.15680 9 3 C 1S 0.00919 0.07807 -0.17455 0.41201 0.24057 10 1PX -0.08841 -0.00245 0.35918 -0.13172 -0.15345 11 1PY 0.02651 0.49379 0.17914 0.25567 -0.19546 12 1PZ 0.16480 -0.00171 0.15993 -0.09040 -0.08577 13 4 C 1S -0.02533 -0.04191 -0.08065 -0.34415 -0.18133 14 1PX 0.06711 -0.19012 0.37522 0.10404 0.24878 15 1PY 0.01566 0.45519 -0.01731 0.36475 -0.04213 16 1PZ -0.18057 -0.08639 0.16468 0.07958 0.12969 17 5 C 1S -0.00383 -0.09974 0.14703 0.11645 0.14997 18 1PX -0.06485 -0.13275 0.33898 0.16009 0.32431 19 1PY 0.00417 0.18518 -0.03915 -0.06382 0.08787 20 1PZ 0.10832 -0.07806 0.18685 0.07706 0.16832 21 6 C 1S -0.00150 -0.07141 -0.00481 0.18584 -0.12493 22 1PX 0.04740 -0.03798 0.10425 0.10794 0.03808 23 1PY 0.00363 0.29911 0.07038 -0.33079 0.40286 24 1PZ -0.09647 -0.01132 0.04870 0.05702 0.01889 25 7 H 1S 0.02315 0.13697 0.04187 0.10561 -0.04335 26 8 H 1S 0.00265 0.08198 0.17113 -0.06274 -0.08012 27 9 H 1S 0.00650 0.19648 0.00639 -0.03326 0.11716 28 10 C 1S 0.01718 0.02596 -0.06190 -0.09167 -0.06278 29 1PX 0.05547 -0.07660 0.13124 0.07255 0.05677 30 1PY 0.02165 0.08274 0.00113 0.00728 -0.06388 31 1PZ -0.07167 0.01780 0.09887 0.04931 -0.00876 32 11 C 1S -0.01270 -0.05241 -0.09635 0.03609 0.03011 33 1PX -0.12159 0.05034 0.14988 0.03463 0.04714 34 1PY 0.03922 0.13325 0.08751 0.07190 -0.01667 35 1PZ 0.14460 -0.05304 0.11256 -0.02829 0.04757 36 12 H 1S -0.00584 -0.19546 -0.00587 0.00869 -0.16221 37 13 H 1S -0.00248 -0.08977 0.14990 0.07673 0.05601 38 14 H 1S -0.00022 0.10197 -0.12540 -0.02208 -0.11593 39 15 O 1S -0.14996 0.00298 -0.00036 -0.00105 -0.00139 40 1PX -0.01741 -0.00107 0.00015 0.00417 0.00195 41 1PY 0.31768 -0.01135 0.00483 -0.00169 0.00285 42 1PZ 0.10769 -0.00695 -0.00006 -0.00373 0.00134 43 16 S 1S 0.00343 0.00130 0.00213 0.00133 0.00011 44 1PX -0.43962 0.01564 -0.00178 -0.00249 -0.00638 45 1PY 0.50966 -0.01622 0.00052 -0.00465 0.00399 46 1PZ -0.12917 0.00694 0.00721 0.00346 -0.00123 47 1D 0 0.04276 -0.00458 0.00035 -0.00319 0.00104 48 1D+1 0.10763 -0.00470 -0.00079 0.00158 0.00317 49 1D-1 -0.05589 0.00241 0.00067 -0.00017 -0.00124 50 1D+2 0.28133 -0.00976 0.00249 -0.00360 0.00151 51 1D-2 0.00599 -0.00321 0.00142 -0.00235 0.00064 52 17 O 1S 0.15835 -0.00579 -0.00027 -0.00068 0.00162 53 1PX -0.28712 0.01016 0.00170 0.00322 -0.00179 54 1PY -0.06253 0.00152 -0.00042 0.00239 0.00030 55 1PZ -0.11590 0.00492 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.02660 -0.14082 0.06381 -0.13382 0.02253 57 19 H 1S -0.02226 -0.07784 -0.13365 -0.00516 0.09199 41 42 43 44 45 V V V V V Eigenvalues -- 0.17958 0.18550 0.18986 0.20314 0.20569 1 1 C 1S 0.23093 0.23800 -0.02615 0.42730 0.06578 2 1PX 0.23761 0.07407 0.32301 0.10339 -0.08311 3 1PY -0.05792 0.03041 0.10146 -0.14519 0.00568 4 1PZ 0.11954 0.03228 0.16255 0.05406 -0.04146 5 2 C 1S -0.21037 -0.10074 -0.25442 -0.21363 -0.00369 6 1PX 0.16775 0.13556 0.11624 0.29624 0.00947 7 1PY -0.24490 0.00516 -0.04267 -0.14075 0.14711 8 1PZ 0.08410 0.07996 0.05408 0.14050 0.00441 9 3 C 1S 0.25461 0.23529 -0.06400 -0.16278 -0.06806 10 1PX 0.17418 0.30992 -0.16921 -0.26796 0.03822 11 1PY -0.19447 0.02594 0.06490 0.08958 0.05166 12 1PZ 0.06440 0.10123 -0.07187 -0.10050 0.03448 13 4 C 1S 0.29852 -0.29057 -0.21867 0.05361 -0.04977 14 1PX 0.00044 -0.27609 -0.17563 0.09340 0.16925 15 1PY 0.15216 -0.15091 -0.14867 0.07427 -0.02371 16 1PZ -0.02004 -0.08165 -0.05699 0.02240 0.10294 17 5 C 1S -0.21170 0.19616 -0.23986 0.18142 0.14824 18 1PX -0.04251 -0.12153 0.15986 -0.11381 -0.00440 19 1PY 0.23002 -0.09424 0.08358 -0.00585 -0.25956 20 1PZ -0.02013 -0.07726 0.07582 -0.05360 -0.00212 21 6 C 1S 0.13031 -0.24375 0.00356 -0.24068 -0.23788 22 1PX 0.13585 -0.16756 0.29589 -0.00272 -0.04987 23 1PY 0.14397 -0.03228 0.10247 -0.04362 -0.07836 24 1PZ 0.06919 -0.07841 0.15306 -0.00317 -0.02553 25 7 H 1S -0.12969 0.00362 0.02882 0.09209 -0.11240 26 8 H 1S -0.01806 -0.11600 0.35029 -0.32014 -0.11157 27 9 H 1S -0.12265 0.06087 0.13454 -0.03555 0.13628 28 10 C 1S -0.18594 -0.16199 0.04642 0.09823 -0.08932 29 1PX 0.25092 0.31482 -0.16745 -0.25204 -0.11613 30 1PY -0.19743 -0.05842 0.03552 0.12123 -0.20011 31 1PZ 0.05127 0.16017 -0.08550 -0.10790 -0.14378 32 11 C 1S -0.20762 0.27133 0.14024 0.01918 -0.16858 33 1PX 0.06344 -0.20771 -0.21409 0.16713 -0.27459 34 1PY 0.22603 -0.24745 -0.16994 0.02722 0.25462 35 1PZ -0.02696 -0.08378 -0.10870 0.11632 -0.25948 36 12 H 1S -0.07109 -0.09836 0.14115 -0.15454 0.11589 37 13 H 1S 0.00912 0.03658 0.30080 0.20550 0.15216 38 14 H 1S 0.18388 -0.03758 0.08104 -0.20082 0.47945 39 15 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 40 1PX -0.00907 0.01033 0.00552 0.00007 -0.00513 41 1PY 0.00228 0.00407 -0.00089 -0.00234 0.00041 42 1PZ 0.00456 -0.00388 -0.00318 -0.00094 0.00099 43 16 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00103 44 1PX -0.01107 -0.01171 0.00241 0.00699 -0.00192 45 1PY 0.00428 -0.00233 -0.00248 -0.00010 -0.00169 46 1PZ 0.00068 0.00613 -0.00185 -0.00094 -0.00310 47 1D 0 0.00352 -0.00168 -0.00182 -0.00160 0.00075 48 1D+1 0.00753 0.00578 -0.00081 -0.00511 0.00557 49 1D-1 -0.00036 -0.00371 0.00188 0.00171 0.00812 50 1D+2 0.00368 -0.00325 -0.00206 0.00010 0.00222 51 1D-2 -0.00478 0.00139 0.00309 0.00099 -0.00117 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00164 0.00061 -0.00153 -0.00075 0.00100 54 1PY 0.00061 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00510 -0.00540 0.00058 0.00281 -0.00203 56 18 H 1S -0.06505 -0.01864 -0.01429 0.02304 -0.20662 57 19 H 1S 0.09263 -0.12622 0.08939 0.07563 0.29439 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21088 0.21236 0.21969 0.22122 1 1 C 1S 0.03796 0.05335 -0.18745 -0.18335 -0.07088 2 1PX 0.01398 -0.01805 0.20963 0.14585 -0.14692 3 1PY 0.06189 -0.06202 0.09947 0.22087 -0.26054 4 1PZ 0.00790 -0.00784 0.10681 0.07376 -0.07458 5 2 C 1S -0.19090 -0.16147 -0.10234 -0.05760 -0.13866 6 1PX -0.07670 -0.03453 -0.02559 -0.13056 -0.10555 7 1PY 0.12765 0.16253 0.09192 -0.11508 0.37732 8 1PZ -0.03908 -0.01968 -0.01780 -0.06501 -0.05111 9 3 C 1S 0.08242 0.10758 0.04211 0.06757 -0.07101 10 1PX 0.01369 0.02026 0.01112 -0.06369 0.06164 11 1PY -0.11344 0.01842 0.05094 -0.19876 -0.11772 12 1PZ -0.00469 0.01702 0.03390 -0.05477 0.02201 13 4 C 1S 0.16097 0.01100 0.03153 0.14930 0.10696 14 1PX 0.00531 -0.00138 0.01425 0.11346 -0.03901 15 1PY 0.11843 0.19616 0.08337 0.04753 -0.11550 16 1PZ -0.01026 -0.02768 -0.01601 0.05208 -0.01817 17 5 C 1S -0.22668 -0.10908 0.21090 0.24087 0.02704 18 1PX -0.06644 -0.02978 -0.15334 -0.20995 -0.04702 19 1PY -0.36975 -0.16595 0.03653 -0.02110 0.34311 20 1PZ -0.03231 -0.00758 -0.07542 -0.10649 -0.02624 21 6 C 1S -0.16378 -0.03092 -0.05039 -0.30308 0.07030 22 1PX -0.00234 -0.00385 -0.15517 -0.00261 0.27485 23 1PY 0.02077 -0.00319 -0.17940 -0.21046 -0.14395 24 1PZ -0.00155 -0.00471 -0.08008 -0.00198 0.13960 25 7 H 1S -0.03667 0.07672 -0.32726 0.24075 -0.11222 26 8 H 1S 0.01246 -0.08815 0.33340 0.33210 -0.19675 27 9 H 1S 0.27784 0.27057 0.16421 -0.03299 0.43541 28 10 C 1S 0.04349 -0.12458 -0.03339 -0.00802 0.09888 29 1PX 0.12168 0.01892 -0.06650 0.09213 0.08041 30 1PY 0.03376 -0.00705 -0.36817 0.27130 -0.01109 31 1PZ 0.08630 -0.01716 -0.15538 0.12461 0.06370 32 11 C 1S 0.17749 -0.39910 0.07481 -0.19127 0.03953 33 1PX 0.22339 0.05555 0.17573 0.00092 -0.01009 34 1PY 0.22514 -0.36662 -0.02654 0.08256 0.03927 35 1PZ 0.09988 0.11169 0.13796 -0.02726 -0.01148 36 12 H 1S 0.47572 0.19258 -0.20514 -0.19037 -0.29983 37 13 H 1S 0.10825 0.01846 -0.07540 0.25436 0.23897 38 14 H 1S -0.27270 0.10129 -0.26833 0.16650 0.00419 39 15 O 1S 0.00110 -0.00294 -0.00075 0.00016 0.00059 40 1PX -0.00038 -0.00218 -0.00011 -0.00441 -0.00163 41 1PY -0.00192 0.00274 0.00186 -0.00120 -0.00089 42 1PZ 0.00216 -0.00155 0.00055 0.00194 0.00225 43 16 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 44 1PX -0.00071 -0.00082 -0.00554 0.00312 0.00134 45 1PY 0.00202 0.00047 0.00330 -0.00052 0.00201 46 1PZ 0.00312 -0.00187 0.00284 -0.00279 -0.00076 47 1D 0 -0.00270 0.00609 -0.00304 0.00560 0.00052 48 1D+1 -0.00046 0.00088 0.00981 -0.00727 -0.00201 49 1D-1 -0.00659 0.00380 -0.00090 0.00007 -0.00424 50 1D+2 -0.00355 0.00543 -0.00174 0.00372 -0.00005 51 1D-2 -0.00344 0.00138 0.00283 -0.00504 0.00040 52 17 O 1S -0.00004 0.00013 0.00055 -0.00037 0.00031 53 1PX 0.00106 -0.00001 0.00072 0.00009 -0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00070 -0.00064 55 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 56 18 H 1S -0.27720 0.61616 0.03653 0.06148 -0.05320 57 19 H 1S -0.13484 0.07540 0.37077 -0.26070 -0.13487 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23445 0.27925 0.28865 0.29455 1 1 C 1S -0.06592 0.06535 -0.00019 0.00035 -0.00022 2 1PX -0.23149 0.08301 -0.00006 0.00026 -0.00040 3 1PY 0.09711 0.01103 0.00031 -0.00036 -0.00001 4 1PZ -0.11680 0.04230 0.00020 0.00002 -0.00022 5 2 C 1S 0.33381 -0.08281 -0.00020 -0.00010 0.00103 6 1PX -0.06561 0.05638 -0.00080 0.00074 -0.00036 7 1PY -0.13564 -0.07493 -0.00075 0.00016 0.00070 8 1PZ -0.03140 0.02733 0.00008 0.00107 0.00105 9 3 C 1S 0.05847 -0.00865 0.00185 -0.00228 0.00055 10 1PX 0.08172 -0.18764 0.00114 -0.00323 0.00632 11 1PY 0.14055 0.10385 -0.00014 0.00303 0.00239 12 1PZ 0.04724 -0.10257 -0.00287 -0.00157 -0.00604 13 4 C 1S 0.00864 -0.08021 0.00222 -0.00203 -0.00025 14 1PX -0.12107 0.07239 -0.00174 -0.00092 -0.00183 15 1PY 0.11804 0.06425 0.00301 -0.00012 0.00067 16 1PZ -0.07143 0.04252 0.00464 0.00199 0.00197 17 5 C 1S -0.10997 0.05281 -0.00039 0.00039 -0.00040 18 1PX -0.10469 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00939 -0.06872 -0.00024 -0.00008 -0.00009 20 1PZ -0.05262 0.02223 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27181 0.00651 -0.00042 0.00034 0.00010 22 1PX 0.31708 -0.09459 -0.00005 0.00001 0.00018 23 1PY -0.04116 0.02371 -0.00024 0.00020 0.00008 24 1PZ 0.16104 -0.04826 0.00025 -0.00047 0.00007 25 7 H 1S -0.23138 -0.52599 -0.00038 -0.00585 0.00168 26 8 H 1S -0.06639 0.01778 0.00022 -0.00016 -0.00007 27 9 H 1S -0.31925 0.00629 -0.00024 0.00034 -0.00049 28 10 C 1S 0.05755 0.54523 0.00342 0.01734 -0.02035 29 1PX 0.04604 0.11431 0.00342 0.00928 -0.02672 30 1PY -0.21528 -0.16245 0.00309 0.00270 -0.01686 31 1PZ -0.01188 0.14773 0.00341 -0.01917 0.02452 32 11 C 1S 0.00420 -0.12368 0.00461 0.00459 0.00629 33 1PX 0.07208 -0.06164 0.01472 0.00534 0.00794 34 1PY -0.09856 -0.03994 0.00267 -0.00345 0.00084 35 1PZ 0.06967 -0.04411 -0.01289 -0.00482 -0.01078 36 12 H 1S 0.05421 0.02042 0.00025 0.00008 0.00037 37 13 H 1S 0.48280 -0.08789 0.00028 -0.00030 0.00004 38 14 H 1S -0.09809 0.16206 0.00251 -0.00299 -0.00073 39 15 O 1S -0.00088 -0.00092 0.06122 -0.00509 0.05252 40 1PX -0.00046 -0.00546 -0.02404 0.02908 0.06410 41 1PY 0.00085 -0.00382 -0.21588 0.02950 -0.13567 42 1PZ 0.00090 0.00725 -0.05355 -0.04856 0.02835 43 16 S 1S 0.00193 0.00281 -0.11294 0.00562 -0.07604 44 1PX -0.00204 0.00961 -0.01148 -0.01429 -0.04417 45 1PY 0.00180 0.00689 -0.00953 -0.00534 -0.05968 46 1PZ 0.00113 -0.00813 0.00562 0.03863 -0.01701 47 1D 0 -0.00183 -0.00034 0.23675 0.64278 0.67906 48 1D+1 0.00425 -0.01195 0.20089 0.37974 -0.48670 49 1D-1 -0.00350 -0.01590 0.33949 0.44456 -0.48261 50 1D+2 -0.00154 0.00145 -0.03645 -0.12885 0.08232 51 1D-2 0.00130 0.00414 0.81401 -0.46253 0.04764 52 17 O 1S 0.00029 0.00079 0.06247 -0.00406 0.04777 53 1PX 0.00026 -0.00577 -0.19152 0.04696 -0.10279 54 1PY -0.00083 -0.00426 -0.05401 0.02713 0.06272 55 1PZ -0.00097 0.00923 -0.11640 -0.06753 -0.05683 56 18 H 1S 0.09743 0.08824 -0.00018 -0.00037 -0.00107 57 19 H 1S 0.05745 -0.41637 -0.00569 -0.01262 0.00622 56 57 V V Eigenvalues -- 0.29990 0.33110 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00061 12 1PZ 0.00376 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S -0.00592 -0.00058 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00291 0.00139 29 1PX 0.00341 0.00028 30 1PY -0.01379 0.00131 31 1PZ 0.00654 -0.00044 32 11 C 1S 0.01042 0.00992 33 1PX 0.01692 0.01439 34 1PY -0.00527 -0.00403 35 1PZ -0.01609 -0.01949 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00113 0.00091 39 15 O 1S 0.01083 0.08303 40 1PX 0.06210 0.13167 41 1PY -0.00959 -0.15492 42 1PZ -0.12556 0.01927 43 16 S 1S -0.02173 0.01277 44 1PX -0.01509 0.15748 45 1PY -0.00401 -0.14639 46 1PZ -0.00786 0.03556 47 1D 0 -0.05256 0.05477 48 1D+1 -0.62874 0.35373 49 1D-1 0.63363 -0.14021 50 1D+2 0.38411 0.82893 51 1D-2 -0.09801 0.00068 52 17 O 1S 0.01614 -0.10328 53 1PX -0.09195 0.18475 54 1PY -0.01572 -0.14400 55 1PZ 0.11268 0.05077 56 18 H 1S -0.00145 0.00099 57 19 H 1S 0.00064 -0.00132 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05069 0.99898 3 1PY -0.03949 0.03977 1.00230 4 1PZ -0.02647 0.03620 0.02005 0.94545 5 2 C 1S 0.31378 0.43526 -0.14370 0.21752 1.11340 6 1PX -0.42428 -0.26105 0.19403 -0.57360 0.02416 7 1PY 0.16745 0.19650 0.04935 0.09491 -0.06220 8 1PZ -0.21153 -0.57226 0.09314 0.59751 0.00727 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00012 0.01926 -0.00604 -0.01978 -0.31096 11 1PY 0.00147 0.02117 0.00802 0.00462 -0.30244 12 1PZ 0.00280 -0.01191 -0.00269 0.04191 -0.17753 13 4 C 1S -0.02494 -0.00197 -0.01673 -0.01084 -0.01164 14 1PX 0.01486 -0.03115 0.02139 0.04748 -0.00045 15 1PY 0.00874 0.00781 -0.00796 0.01089 0.01700 16 1PZ 0.00858 0.05159 0.01305 -0.10887 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01575 -0.00692 -0.00478 19 1PY 0.01137 -0.00984 0.01812 -0.00654 0.01341 20 1PZ -0.00038 -0.01117 0.00798 0.02951 -0.00128 21 6 C 1S 0.26756 -0.08677 0.46767 -0.04202 0.00140 22 1PX 0.10458 0.11432 0.14798 -0.12920 -0.00897 23 1PY -0.46469 0.14735 -0.63385 0.06974 0.00441 24 1PZ 0.05184 -0.12801 0.07236 0.30391 -0.00269 25 7 H 1S 0.00471 0.00719 0.00016 -0.00020 -0.01888 26 8 H 1S 0.57050 -0.54102 -0.52131 -0.27325 -0.02009 27 9 H 1S -0.01507 -0.01200 -0.00209 -0.00473 0.56826 28 10 C 1S 0.02298 0.01816 -0.00851 0.03592 -0.02083 29 1PX -0.02794 -0.07584 0.01305 0.06654 0.02582 30 1PY 0.00285 -0.01102 -0.00092 0.03839 0.01990 31 1PZ -0.00742 0.06907 0.00326 -0.15989 0.00926 32 11 C 1S 0.00401 -0.00215 0.00040 0.00804 0.02066 33 1PX -0.00488 -0.01449 -0.00184 0.02812 -0.02436 34 1PY -0.00632 0.00585 -0.00329 -0.01558 -0.02181 35 1PZ -0.00155 0.01731 -0.00088 -0.03700 0.00126 36 12 H 1S 0.04822 -0.01135 0.07230 -0.00689 0.00789 37 13 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 38 14 H 1S -0.00227 -0.00462 -0.00288 0.00943 0.00351 39 15 O 1S -0.00009 0.00257 -0.00012 -0.00552 0.00119 40 1PX 0.00037 -0.01819 0.00037 0.03657 -0.00201 41 1PY 0.00026 0.00494 0.00005 -0.00949 0.00037 42 1PZ 0.00057 0.02760 -0.00036 -0.05299 -0.00026 43 16 S 1S 0.00022 0.01712 -0.00019 -0.03408 0.00229 44 1PX 0.00004 0.00156 0.00027 -0.00335 -0.00417 45 1PY 0.00011 -0.00445 0.00017 0.00994 -0.00259 46 1PZ -0.00124 -0.02137 0.00014 0.03766 0.00741 47 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 48 1D+1 0.00015 0.00251 -0.00011 -0.00445 -0.00131 49 1D-1 0.00011 0.00668 -0.00008 -0.01313 0.00013 50 1D+2 0.00008 0.00110 -0.00011 -0.00150 0.00031 51 1D-2 0.00009 0.00303 0.00011 -0.00631 0.00066 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00289 -0.00035 53 1PX -0.00071 0.00036 0.00026 -0.00364 0.00348 54 1PY -0.00003 -0.00191 -0.00009 0.00387 0.00086 55 1PZ 0.00076 0.01870 -0.00022 -0.03485 -0.00402 56 18 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 57 19 H 1S -0.00611 -0.00173 0.00145 -0.01837 0.04981 6 7 8 9 10 6 1PX 1.01337 7 1PY -0.01874 1.07767 8 1PZ -0.03327 -0.01063 1.05535 9 3 C 1S 0.31506 0.32562 0.17391 1.08877 10 1PX -0.19594 -0.32891 -0.27156 -0.01597 0.90551 11 1PY -0.32300 -0.22881 -0.17246 0.00353 -0.00242 12 1PZ -0.29113 -0.18927 0.19623 0.01261 0.04193 13 4 C 1S -0.01339 -0.02418 -0.00884 0.28287 -0.10795 14 1PX 0.00787 -0.01458 -0.00882 0.08595 0.12073 15 1PY 0.02286 0.03141 0.01559 -0.46569 0.15473 16 1PZ -0.01263 -0.01389 0.01899 0.06602 -0.14068 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07421 -0.00827 0.10984 -0.01651 0.00433 19 1PY -0.00323 0.00655 -0.00254 0.01339 0.00731 20 1PZ 0.10636 -0.00244 -0.23131 -0.00839 0.01058 21 6 C 1S 0.00531 -0.01281 0.00327 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02151 23 1PY -0.02326 0.01954 -0.01124 0.01253 -0.01528 24 1PZ 0.02075 0.00472 -0.02228 -0.01309 0.05548 25 7 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 26 8 H 1S 0.01659 -0.00986 0.00835 0.05056 -0.04829 27 9 H 1S 0.16812 -0.77522 0.08137 -0.01412 0.01811 28 10 C 1S -0.01760 0.00192 -0.00611 0.31392 0.45807 29 1PX 0.01282 0.02554 0.02983 -0.46216 -0.32982 30 1PY -0.00320 -0.00150 0.00606 0.16241 0.25817 31 1PZ 0.02528 0.01293 -0.02869 -0.15333 -0.43625 32 11 C 1S 0.02294 0.02402 0.00721 -0.01042 0.00722 33 1PX -0.00966 -0.02884 -0.04584 0.00585 0.02442 34 1PY -0.02819 -0.02098 0.00136 0.02078 -0.02997 35 1PZ -0.02126 0.00349 0.04756 -0.01173 -0.02953 36 12 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01218 37 13 H 1S -0.04685 0.01823 -0.02256 0.00660 -0.00546 38 14 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01396 39 15 O 1S -0.00261 0.00173 0.00891 -0.00248 -0.00521 40 1PX 0.00063 -0.00324 -0.00797 0.01265 0.04642 41 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 42 1PZ 0.00101 0.00172 -0.00127 -0.00824 -0.06192 43 16 S 1S -0.00203 0.00338 0.01259 -0.00580 -0.04063 44 1PX 0.00794 -0.00357 -0.02630 -0.01289 -0.03052 45 1PY 0.00870 -0.00361 -0.02653 0.00187 0.00688 46 1PZ -0.01210 0.00526 0.04277 0.00516 0.05129 47 1D 0 0.00094 0.00087 0.00065 -0.00471 -0.01821 48 1D+1 0.00231 -0.00101 -0.00761 0.00049 -0.00946 49 1D-1 -0.00011 0.00057 0.00110 -0.00155 -0.01666 50 1D+2 -0.00153 0.00008 0.00323 0.00374 0.00755 51 1D-2 -0.00222 0.00092 0.00687 -0.00161 -0.00641 52 17 O 1S -0.00004 -0.00055 -0.00142 0.00483 0.00963 53 1PX -0.00511 0.00368 0.02050 -0.01055 -0.00841 54 1PY -0.00448 0.00091 0.01109 0.00289 0.01431 55 1PZ 0.00503 -0.00268 -0.01918 -0.00465 -0.04999 56 18 H 1S -0.00885 -0.01159 -0.00470 0.05114 -0.01686 57 19 H 1S 0.05527 0.04035 0.00934 -0.00588 -0.02337 11 12 13 14 15 11 1PY 0.92935 12 1PZ 0.00571 0.87189 13 4 C 1S 0.46473 -0.02173 1.08698 14 1PX 0.13886 -0.12737 -0.01383 0.99506 15 1PY -0.61283 0.04395 -0.01132 -0.00746 0.97831 16 1PZ 0.09157 0.34315 0.01259 -0.04876 0.00804 17 5 C 1S -0.00963 -0.00363 0.27547 -0.39480 0.11896 18 1PX -0.02284 -0.00172 0.40864 -0.40584 0.16308 19 1PY 0.01664 0.00877 -0.14100 0.17534 0.03813 20 1PZ -0.00922 -0.01207 0.22385 -0.37807 0.08626 21 6 C 1S -0.00076 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00265 0.05822 -0.01680 0.00759 -0.01447 23 1PY -0.02151 -0.00842 -0.00539 0.01116 0.00448 24 1PZ -0.00702 -0.10299 -0.01016 0.02696 -0.01133 25 7 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 26 8 H 1S -0.04610 -0.02875 0.00585 -0.00546 -0.00080 27 9 H 1S 0.00345 0.01277 0.04010 0.01194 -0.05779 28 10 C 1S -0.14862 0.11808 -0.01347 -0.00572 0.01774 29 1PX 0.23863 -0.51908 0.01635 -0.00249 -0.03189 30 1PY 0.05944 -0.02929 -0.02584 0.00264 0.03148 31 1PZ 0.02542 0.54205 -0.00012 0.01906 -0.00559 32 11 C 1S -0.01085 -0.01442 0.31523 0.34703 0.33935 33 1PX 0.02209 -0.04414 -0.35061 -0.04584 -0.37981 34 1PY 0.01626 0.01851 -0.35377 -0.40486 -0.22697 35 1PZ -0.01710 0.05234 -0.11068 -0.36950 -0.07642 36 12 H 1S 0.05804 -0.00044 -0.01692 0.02678 0.00002 37 13 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01785 38 14 H 1S -0.01751 -0.02007 -0.01392 -0.01193 -0.02412 39 15 O 1S -0.00200 0.00704 -0.00130 -0.03018 0.00658 40 1PX 0.00575 -0.08110 0.00839 0.01027 -0.00014 41 1PY -0.00238 0.02263 0.00747 -0.00632 0.00745 42 1PZ -0.01370 0.12230 -0.00100 -0.02386 0.00517 43 16 S 1S -0.00689 0.08098 -0.00045 -0.00495 0.00349 44 1PX -0.00566 0.03288 0.00314 0.03336 0.00255 45 1PY 0.00482 -0.01013 0.00534 0.06314 -0.00591 46 1PZ 0.01121 -0.09950 -0.00280 -0.04862 0.00815 47 1D 0 -0.00204 0.02831 0.00031 -0.00072 0.00236 48 1D+1 -0.00228 0.01625 0.00028 0.00906 -0.00258 49 1D-1 -0.00355 0.03201 -0.00044 -0.01134 0.00197 50 1D+2 0.00022 -0.00270 -0.00299 -0.01283 -0.00140 51 1D-2 -0.00177 0.01132 0.00293 -0.00677 0.00463 52 17 O 1S 0.00105 -0.00947 0.00018 0.00233 -0.00203 53 1PX 0.00160 -0.00374 -0.00153 -0.02391 0.00526 54 1PY 0.00033 -0.02323 -0.00202 -0.02954 -0.00092 55 1PZ -0.01088 0.09545 0.00028 0.02535 -0.00129 56 18 H 1S 0.06802 0.00624 -0.01222 -0.01809 -0.00818 57 19 H 1S 0.01160 0.04286 -0.01459 0.00768 0.01758 16 17 18 19 20 16 1PZ 1.08216 17 5 C 1S -0.22027 1.10996 18 1PX -0.40150 -0.00841 0.96136 19 1PY 0.09701 0.06828 -0.01267 1.05513 20 1PZ 0.13217 -0.00674 0.00563 -0.00506 0.94334 21 6 C 1S 0.00454 0.31372 -0.31866 -0.35397 -0.16194 22 1PX 0.03159 0.33556 -0.03045 -0.32936 -0.46639 23 1PY 0.00796 0.33901 -0.32730 -0.22914 -0.16828 24 1PZ -0.03187 0.17323 -0.46868 -0.16632 0.64884 25 7 H 1S 0.00890 -0.00591 -0.00926 0.00446 -0.00347 26 8 H 1S -0.00375 0.03964 -0.03433 -0.03881 -0.01774 27 9 H 1S 0.01001 0.00865 0.00228 -0.00356 0.00045 28 10 C 1S -0.00493 0.01972 0.03068 -0.01138 0.00673 29 1PX 0.02560 -0.03156 -0.02785 0.01579 -0.05164 30 1PY 0.00480 0.01059 0.01931 -0.00364 -0.00581 31 1PZ -0.04577 -0.00117 -0.02719 0.00031 0.05054 32 11 C 1S 0.10122 -0.01892 -0.00664 -0.01133 -0.01187 33 1PX -0.46172 0.02094 0.02553 -0.00896 -0.01919 34 1PY -0.01857 -0.00711 0.00384 -0.00565 0.01954 35 1PZ 0.56390 0.01321 -0.00920 -0.00500 0.04313 36 12 H 1S 0.01404 0.56937 -0.14352 0.78269 -0.07484 37 13 H 1S -0.03538 -0.01779 0.00424 0.01425 0.00138 38 14 H 1S -0.00599 0.05164 0.06511 -0.01256 0.02044 39 15 O 1S 0.05914 0.00088 -0.00226 -0.00061 0.00890 40 1PX -0.02295 -0.00588 0.00891 0.00274 -0.03818 41 1PY 0.02025 -0.00018 -0.00364 0.00030 0.00696 42 1PZ 0.04772 0.00504 -0.01360 -0.00153 0.04360 43 16 S 1S 0.01327 0.00226 -0.00701 -0.00105 0.02188 44 1PX -0.05996 -0.00210 -0.00214 0.00129 -0.00411 45 1PY -0.10710 -0.00003 0.00342 0.00032 -0.00861 46 1PZ 0.09287 -0.00213 0.00707 0.00002 -0.01968 47 1D 0 0.00236 0.00044 -0.00316 -0.00005 0.00749 48 1D+1 -0.01886 0.00038 0.00043 -0.00013 0.00043 49 1D-1 0.01965 0.00065 -0.00301 -0.00029 0.00860 50 1D+2 0.01960 0.00112 -0.00079 -0.00045 0.00542 51 1D-2 0.01790 -0.00042 -0.00277 0.00022 0.00396 52 17 O 1S -0.00448 0.00037 0.00119 -0.00015 -0.00110 53 1PX 0.04478 -0.00055 -0.00366 0.00004 0.00594 54 1PY 0.05037 0.00028 -0.00055 -0.00028 0.00289 55 1PZ -0.04867 0.00137 -0.00592 -0.00021 0.01559 56 18 H 1S -0.01445 -0.01832 -0.01957 0.00815 -0.00378 57 19 H 1S -0.02795 0.00436 0.00361 -0.00290 0.00743 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06685 23 1PY 0.01325 -0.01782 0.98726 24 1PZ -0.03207 0.00197 -0.01006 1.06148 25 7 H 1S -0.00131 -0.00104 -0.00156 -0.00063 0.82330 26 8 H 1S -0.01998 -0.00605 0.02576 -0.00274 -0.00414 27 9 H 1S 0.04762 0.01755 -0.07091 0.00735 0.01838 28 10 C 1S 0.00416 0.00139 0.00036 0.00105 0.54951 29 1PX -0.00684 0.00450 0.00266 -0.01218 0.16727 30 1PY 0.00385 0.00327 -0.00125 -0.00159 -0.79241 31 1PZ -0.00304 -0.01423 0.00056 0.02277 -0.00489 32 11 C 1S 0.02354 0.01660 0.02233 0.02477 0.00983 33 1PX -0.02280 -0.06898 -0.02362 0.08822 0.01074 34 1PY -0.01522 0.00303 -0.01586 -0.04646 -0.00590 35 1PZ -0.00742 0.07024 -0.00564 -0.15373 -0.00547 36 12 H 1S -0.01842 -0.01466 -0.01098 -0.00789 0.00903 37 13 H 1S 0.57190 -0.68599 0.20645 -0.34817 -0.00016 38 14 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.00051 39 15 O 1S 0.00019 0.01034 0.00043 -0.02027 0.00502 40 1PX 0.00069 -0.00621 0.00025 0.01408 0.00717 41 1PY 0.00040 0.00354 0.00040 -0.00629 -0.01423 42 1PZ -0.00038 0.00664 -0.00011 -0.01519 -0.00060 43 16 S 1S -0.00020 0.00348 0.00037 -0.00738 0.00029 44 1PX 0.00012 -0.01494 -0.00020 0.03000 -0.00340 45 1PY 0.00004 -0.02063 -0.00066 0.04097 -0.01821 46 1PZ 0.00052 0.02221 0.00115 -0.04181 0.00551 47 1D 0 -0.00007 -0.00025 0.00009 0.00036 -0.00590 48 1D+1 -0.00014 -0.00416 -0.00026 0.00770 0.00116 49 1D-1 -0.00002 0.00333 0.00008 -0.00692 -0.00450 50 1D+2 -0.00009 0.00374 -0.00016 -0.00787 -0.00688 51 1D-2 0.00021 0.00367 0.00037 -0.00662 -0.00008 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00019 53 1PX -0.00010 0.01045 0.00067 -0.02032 0.00192 54 1PY -0.00008 0.01071 0.00007 -0.02149 0.00629 55 1PZ -0.00018 -0.01219 -0.00050 0.02309 -0.00008 56 18 H 1S 0.00406 0.00404 0.00159 0.00334 0.00396 57 19 H 1S -0.00204 -0.00702 0.00241 0.01098 0.01839 26 27 28 29 30 26 8 H 1S 0.85872 27 9 H 1S -0.01474 0.83941 28 10 C 1S -0.00759 -0.00999 1.12853 29 1PX 0.01229 0.01205 0.06683 1.08290 30 1PY -0.00104 -0.00585 -0.01289 0.03996 1.17447 31 1PZ 0.00396 -0.00369 -0.00976 -0.03889 0.00712 32 11 C 1S 0.00550 -0.00654 -0.02337 -0.01416 -0.02088 33 1PX -0.00661 0.00778 -0.03057 -0.09527 -0.04449 34 1PY -0.00398 0.00674 0.01840 0.03108 0.01605 35 1PZ 0.00052 -0.00233 0.02293 0.10859 0.04715 36 12 H 1S -0.01430 0.01116 -0.00775 0.01133 -0.00585 37 13 H 1S -0.01126 -0.01187 0.00514 -0.00773 0.00118 38 14 H 1S 0.00041 -0.00247 0.00304 -0.00265 0.01361 39 15 O 1S 0.00041 -0.00045 0.00576 0.01832 0.00154 40 1PX -0.00061 0.00116 0.01794 0.01103 0.00045 41 1PY 0.00003 -0.00016 0.01488 0.02991 0.02561 42 1PZ -0.00014 -0.00226 -0.03519 -0.03475 -0.02296 43 16 S 1S 0.00057 -0.00061 0.00963 0.04400 0.02681 44 1PX -0.00078 -0.00107 -0.06331 -0.09439 -0.06353 45 1PY -0.00089 0.00017 -0.04584 -0.09150 -0.02121 46 1PZ 0.00190 0.00151 0.09609 0.17309 0.09987 47 1D 0 0.00021 -0.00021 -0.00084 0.00669 0.00884 48 1D+1 -0.00030 -0.00025 -0.02119 -0.03375 -0.02328 49 1D-1 0.00008 -0.00053 -0.01117 -0.01286 -0.00346 50 1D+2 -0.00004 0.00000 0.00798 0.01002 0.01665 51 1D-2 0.00021 -0.00017 0.01161 0.02493 0.01049 52 17 O 1S -0.00019 0.00014 -0.00024 -0.00369 0.00191 53 1PX 0.00114 0.00025 0.02977 0.05039 0.02358 54 1PY 0.00021 0.00007 0.02016 0.02666 0.00496 55 1PZ -0.00103 -0.00146 -0.05177 -0.06764 -0.04615 56 18 H 1S -0.00081 0.00930 0.00842 0.00564 0.00553 57 19 H 1S 0.01036 0.00380 0.55013 0.45193 0.46134 31 32 33 34 35 31 1PZ 1.15750 32 11 C 1S 0.01115 1.13749 33 1PX 0.13518 0.02482 0.96647 34 1PY -0.05912 0.04822 -0.02248 1.06759 35 1PZ -0.22854 0.03905 0.13259 -0.06527 0.91766 36 12 H 1S 0.00075 -0.01189 0.00804 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 0.00744 0.00556 0.00347 38 14 H 1S 0.00393 0.55932 0.61344 -0.16681 0.49698 39 15 O 1S -0.03309 -0.00929 0.02941 -0.01447 -0.04736 40 1PX -0.01858 -0.03921 -0.11971 0.05405 0.16392 41 1PY -0.04544 0.02071 0.07001 -0.01284 -0.08648 42 1PZ 0.00751 0.02592 0.15464 -0.06282 -0.20561 43 16 S 1S -0.07135 0.01086 0.05904 -0.02218 -0.08668 44 1PX 0.18037 0.00328 0.00485 -0.00300 -0.00865 45 1PY 0.14914 0.02827 0.01468 -0.00230 -0.00491 46 1PZ -0.21188 -0.02220 -0.06383 0.02529 0.05773 47 1D 0 0.01039 0.00167 0.02178 -0.01061 -0.03032 48 1D+1 0.04192 0.00390 0.00343 -0.00066 0.00274 49 1D-1 0.00936 -0.00314 0.01663 -0.00768 -0.03185 50 1D+2 -0.02841 -0.00206 0.00994 -0.00414 -0.01051 51 1D-2 -0.04108 -0.00207 0.01254 -0.00754 -0.02400 52 17 O 1S -0.00690 0.00165 -0.00293 0.00131 0.00812 53 1PX -0.05406 -0.00516 0.00613 -0.00188 -0.01964 54 1PY -0.06215 -0.00990 -0.00809 0.00192 0.00763 55 1PZ 0.08038 0.00804 0.04009 -0.01702 -0.05010 56 18 H 1S 0.00088 0.55478 -0.11459 0.77329 -0.22041 57 19 H 1S 0.47577 0.00272 0.01560 -0.01665 -0.01261 36 37 38 39 40 36 12 H 1S 0.85667 37 13 H 1S -0.01429 0.84551 38 14 H 1S 0.00435 0.01087 0.85240 39 15 O 1S -0.00051 0.00020 -0.00457 1.88481 40 1PX -0.00018 -0.00140 0.00091 -0.08244 1.62255 41 1PY -0.00042 -0.00012 0.01002 0.21820 0.14135 42 1PZ -0.00091 0.00113 0.01232 -0.01626 0.05333 43 16 S 1S -0.00058 0.00056 0.00506 0.05191 0.13721 44 1PX 0.00020 -0.00063 0.00540 -0.10913 0.39237 45 1PY 0.00096 -0.00021 0.03017 0.32595 0.41307 46 1PZ -0.00094 -0.00068 -0.01892 0.03457 0.00044 47 1D 0 -0.00022 0.00006 0.00078 -0.06599 0.00851 48 1D+1 0.00020 0.00016 0.00524 0.00547 -0.04425 49 1D-1 -0.00035 0.00020 -0.00655 -0.01072 0.01406 50 1D+2 -0.00003 0.00031 -0.00332 -0.05019 -0.27376 51 1D-2 -0.00038 -0.00016 -0.00361 -0.09101 0.13310 52 17 O 1S 0.00015 0.00011 0.00240 0.04257 -0.06760 53 1PX -0.00049 -0.00014 -0.01061 -0.06496 0.06183 54 1PY -0.00002 0.00020 -0.00881 -0.07691 -0.26402 55 1PZ 0.00001 0.00037 0.01089 -0.05421 0.08059 56 18 H 1S 0.01977 -0.00373 -0.00802 0.00147 -0.00822 57 19 H 1S -0.00294 0.00082 0.04288 -0.00354 0.01255 41 42 43 44 45 41 1PY 1.50547 42 1PZ 0.01897 1.62600 43 16 S 1S -0.14133 0.03049 1.88048 44 1PX 0.29666 -0.02145 -0.14699 0.80211 45 1PY -0.57111 -0.04540 -0.16442 0.06077 0.82761 46 1PZ -0.13800 0.57905 -0.15670 0.03569 0.03404 47 1D 0 0.20346 0.00860 0.09424 -0.07399 -0.08243 48 1D+1 -0.01420 -0.15388 -0.02698 0.06189 0.01705 49 1D-1 0.01287 0.23792 0.03315 -0.02103 0.01224 50 1D+2 0.06491 -0.01048 -0.00498 0.07128 -0.06770 51 1D-2 0.35155 0.05036 0.15349 -0.05448 -0.06052 52 17 O 1S -0.07504 -0.04426 0.06716 0.32789 -0.10323 53 1PX 0.06702 0.16084 -0.14876 -0.46141 0.25036 54 1PY 0.10471 -0.05426 0.13390 0.38105 0.42811 55 1PZ 0.11878 -0.22090 -0.00652 -0.37135 0.08193 56 18 H 1S 0.00552 0.00529 0.00534 -0.00480 0.01379 57 19 H 1S 0.00382 -0.03785 0.00038 -0.00778 0.00677 46 47 48 49 50 46 1PZ 0.81826 47 1D 0 -0.02219 0.07277 48 1D+1 0.05472 -0.00431 0.05369 49 1D-1 0.01416 0.00919 -0.03957 0.04772 50 1D+2 0.01412 0.00043 0.01436 0.00166 0.09635 51 1D-2 -0.07141 0.11015 -0.02980 0.03317 0.00370 52 17 O 1S 0.11858 -0.05298 0.04547 -0.02384 0.04769 53 1PX -0.42618 0.12566 -0.17324 0.13325 -0.03596 54 1PY 0.15153 0.04245 0.07161 0.02721 0.27664 55 1PZ 0.46796 0.19183 0.16073 -0.09089 -0.09548 56 18 H 1S 0.00759 -0.00337 -0.00052 -0.00066 -0.00228 57 19 H 1S 0.06631 0.00876 -0.01164 -0.00952 0.00066 51 52 53 54 55 51 1D-2 0.20287 52 17 O 1S -0.08516 1.87489 53 1PX 0.30160 0.23090 1.49509 54 1PY 0.17020 -0.09843 0.12715 1.62536 55 1PZ 0.17809 0.07399 -0.02039 0.02685 1.63783 56 18 H 1S -0.00413 0.00079 0.00047 -0.00377 -0.00341 57 19 H 1S -0.00096 0.00002 0.00953 -0.00264 -0.02636 56 57 56 18 H 1S 0.85223 57 19 H 1S -0.00043 0.82142 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99898 3 1PY 0.00000 0.00000 1.00230 4 1PZ 0.00000 0.00000 0.00000 0.94545 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01337 7 1PY 0.00000 1.07767 8 1PZ 0.00000 0.00000 1.05535 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92935 12 1PZ 0.00000 0.87189 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99506 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97831 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08216 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96136 19 1PY 0.00000 0.00000 0.00000 1.05513 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94334 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06685 23 1PY 0.00000 0.00000 0.98726 24 1PZ 0.00000 0.00000 0.00000 1.06148 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82330 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85872 27 9 H 1S 0.00000 0.83941 28 10 C 1S 0.00000 0.00000 1.12853 29 1PX 0.00000 0.00000 0.00000 1.08290 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17447 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.15750 32 11 C 1S 0.00000 1.13749 33 1PX 0.00000 0.00000 0.96647 34 1PY 0.00000 0.00000 0.00000 1.06759 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91766 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85667 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85240 39 15 O 1S 0.00000 0.00000 0.00000 1.88481 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62255 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50547 42 1PZ 0.00000 1.62600 43 16 S 1S 0.00000 0.00000 1.88048 44 1PX 0.00000 0.00000 0.00000 0.80211 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82761 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.81826 47 1D 0 0.00000 0.07277 48 1D+1 0.00000 0.00000 0.05369 49 1D-1 0.00000 0.00000 0.00000 0.04772 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09635 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.20287 52 17 O 1S 0.00000 1.87489 53 1PX 0.00000 0.00000 1.49509 54 1PY 0.00000 0.00000 0.00000 1.62536 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85223 57 19 H 1S 0.00000 0.82142 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00230 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01337 7 1PY 1.07767 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99506 15 1PY 0.97831 16 1PZ 1.08216 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05513 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06148 25 7 H 1S 0.82330 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08290 30 1PY 1.17447 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96647 34 1PY 1.06759 35 1PZ 0.91766 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85240 39 15 O 1S 1.88481 40 1PX 1.62255 41 1PY 1.50547 42 1PZ 1.62600 43 16 S 1S 1.88048 44 1PX 0.80211 45 1PY 0.82761 46 1PZ 0.81826 47 1D 0 0.07277 48 1D+1 0.05369 49 1D-1 0.04772 50 1D+2 0.09635 51 1D-2 0.20287 52 17 O 1S 1.87489 53 1PX 1.49509 54 1PY 1.62536 55 1PZ 1.63783 56 18 H 1S 0.85223 57 19 H 1S 0.82142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089222 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852396 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638832 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801854 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633169 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852231 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken atomic charges: 1 1 C -0.055105 2 C -0.259789 3 C 0.204484 4 C -0.142515 5 C -0.069793 6 C -0.221130 7 H 0.176700 8 H 0.141276 9 H 0.160591 10 C -0.543412 11 C -0.089222 12 H 0.143327 13 H 0.154487 14 H 0.147604 15 O -0.638832 16 S 1.198146 17 O -0.633169 18 H 0.147769 19 H 0.178581 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086171 2 C -0.099198 3 C 0.204484 4 C -0.142515 5 C 0.073535 6 C -0.066642 10 C -0.188131 11 C 0.206151 15 O -0.638832 16 S 1.198146 17 O -0.633169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8213 Y= 0.5591 Z= -0.3793 Tot= 2.9011 N-N= 3.373154811974D+02 E-N=-6.031476364000D+02 KE=-3.430472926302D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168731 -0.903640 2 O -1.101682 -1.079833 3 O -1.080570 -0.893087 4 O -1.018458 -1.014055 5 O -0.992438 -1.003330 6 O -0.905687 -0.908851 7 O -0.848912 -0.859793 8 O -0.775897 -0.777236 9 O -0.747667 -0.660485 10 O -0.716773 -0.679332 11 O -0.636863 -0.621376 12 O -0.613537 -0.579002 13 O -0.593762 -0.609632 14 O -0.561402 -0.453695 15 O -0.544890 -0.420907 16 O -0.540173 -0.425588 17 O -0.531525 -0.525528 18 O -0.518628 -0.427105 19 O -0.513118 -0.530811 20 O -0.496817 -0.469521 21 O -0.481664 -0.445770 22 O -0.457811 -0.442645 23 O -0.443660 -0.332497 24 O -0.436219 -0.436623 25 O -0.427612 -0.277546 26 O -0.401420 -0.384037 27 O -0.380398 -0.366200 28 O -0.343872 -0.288721 29 O -0.312837 -0.335518 30 V -0.038835 -0.289053 31 V -0.013105 -0.178011 32 V 0.022816 -0.163679 33 V 0.030636 -0.238898 34 V 0.040733 -0.195621 35 V 0.088663 -0.206008 36 V 0.100933 -0.068721 37 V 0.138635 -0.214491 38 V 0.140107 -0.210253 39 V 0.156055 -0.225798 40 V 0.165482 -0.197081 41 V 0.179580 -0.216192 42 V 0.185500 -0.207835 43 V 0.189858 -0.214366 44 V 0.203143 -0.217397 45 V 0.205689 -0.238999 46 V 0.209838 -0.244554 47 V 0.210876 -0.255914 48 V 0.212355 -0.238418 49 V 0.219690 -0.221987 50 V 0.221222 -0.212581 51 V 0.222680 -0.224494 52 V 0.234446 -0.256051 53 V 0.279252 -0.063804 54 V 0.288653 -0.119641 55 V 0.294547 -0.095714 56 V 0.299895 -0.102753 57 V 0.331098 -0.035822 Total kinetic energy from orbitals=-3.430472926302D+01 1|1|UNPC-JIAHAOXU-PC|FTS|RPM6|ZDO|C8H8O2S1|JIAHAO XU|09-Feb-2018|0||# opt=(calcfc,ts) freq pm6 geom=connectivity int=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.7412169253,-1.0849788683,-0.48 11831285|C,-1.5979627764,-1.5393058781,0.0850035142|C,-0.5983405435,-0 .6248086366,0.6320705564|C,-0.8692840981,0.8059900836,0.5359048925|C,- 2.1049753507,1.2305395786,-0.1126871257|C,-3.0033963019,0.335163137,-0 .5869447413|H,0.8440215295,-2.1560907978,1.0741990426|H,-3.4942741181, -1.7689497465,-0.8730268896|H,-1.3916344682,-2.6055027636,0.1694417102 |C,0.607809766,-1.0996079134,1.0812079007|C,0.0779032868,1.7276764489, 0.8987439564|H,-2.2799752957,2.3042667396,-0.1900074875|H,-3.933511358 5,0.6481275559,-1.0559506551|H,0.8973287884,1.5199961573,1.5771850616| O,1.4846973542,1.1555136315,-0.5191651478|S,1.9805042412,-0.2086183036 ,-0.6038099313|O,3.2404574824,-0.7295034391,-0.1795683922|H,-0.0094423 242,2.7762689313,0.6390949052|H,1.2341581124,-0.5546999167,1.779892959 1||Version=IA32W-G09RevC.01|State=1-A|HF=-0.0037278|RMSD=7.829e-009|RM SF=4.144e-006|Dipole=-1.1049182,0.2469266,-0.1445757|PG=C01 [X(C8H8O2S 1)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:10:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Yr3 Comp Lab\E3\E3 exo TS opt-frq-MO PM6.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7412169253,-1.0849788683,-0.4811831285 C,0,-1.5979627764,-1.5393058781,0.0850035142 C,0,-0.5983405435,-0.6248086366,0.6320705564 C,0,-0.8692840981,0.8059900836,0.5359048925 C,0,-2.1049753507,1.2305395786,-0.1126871257 C,0,-3.0033963019,0.335163137,-0.5869447413 H,0,0.8440215295,-2.1560907978,1.0741990426 H,0,-3.4942741181,-1.7689497465,-0.8730268896 H,0,-1.3916344682,-2.6055027636,0.1694417102 C,0,0.607809766,-1.0996079134,1.0812079007 C,0,0.0779032868,1.7276764489,0.8987439564 H,0,-2.2799752957,2.3042667396,-0.1900074875 H,0,-3.9335113585,0.6481275559,-1.0559506551 H,0,0.8973287884,1.5199961573,1.5771850616 O,0,1.4846973542,1.1555136315,-0.5191651478 S,0,1.9805042412,-0.2086183036,-0.6038099313 O,0,3.2404574824,-0.7295034391,-0.1795683922 H,0,-0.0094423242,2.7762689313,0.6390949052 H,0,1.2341581124,-0.5546999167,1.7798929591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.6032 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.3489 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(11,15) 2.0777 calculate D2E/DX2 analytically ! ! R19 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.2074 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R22 R(15,18) 2.4902 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4279 calculate D2E/DX2 analytically ! ! R24 R(16,19) 2.5217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8247 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.609 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.379 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5124 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4962 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6093 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1582 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9023 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 89.4535 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 120.4932 calculate D2E/DX2 analytically ! ! A14 A(5,4,15) 123.1429 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 121.688 calculate D2E/DX2 analytically ! ! A16 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A17 A(6,5,12) 121.3097 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 120.1834 calculate D2E/DX2 analytically ! ! A19 A(1,6,13) 117.9389 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A21 A(3,10,7) 121.835 calculate D2E/DX2 analytically ! ! A22 A(3,10,16) 98.4917 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 122.992 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 103.7695 calculate D2E/DX2 analytically ! ! A25 A(7,10,19) 111.6104 calculate D2E/DX2 analytically ! ! A26 A(4,11,14) 124.0094 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 122.1099 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 113.3447 calculate D2E/DX2 analytically ! ! A29 A(4,15,14) 52.8889 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 101.8875 calculate D2E/DX2 analytically ! ! A31 A(4,15,18) 49.9311 calculate D2E/DX2 analytically ! ! A32 A(11,15,16) 121.9383 calculate D2E/DX2 analytically ! ! A33 A(14,15,16) 107.5151 calculate D2E/DX2 analytically ! ! A34 A(14,15,18) 44.8569 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 147.3915 calculate D2E/DX2 analytically ! ! A36 A(10,16,15) 96.5947 calculate D2E/DX2 analytically ! ! A37 A(10,16,17) 99.4483 calculate D2E/DX2 analytically ! ! A38 A(15,16,17) 128.7478 calculate D2E/DX2 analytically ! ! A39 A(15,16,19) 88.4416 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 85.9999 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1523 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9854 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8976 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2801 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6091 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.768 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3428 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5691 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5863 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.451 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5318 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8146 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1862 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,15) -128.7697 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,5) 172.12 calculate D2E/DX2 analytically ! ! D17 D(10,3,4,11) -0.2515 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,15) 44.1649 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,7) -1.9248 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,16) 110.1591 calculate D2E/DX2 analytically ! ! D21 D(2,3,10,19) -158.8397 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,7) -174.6513 calculate D2E/DX2 analytically ! ! D23 D(4,3,10,16) -62.5674 calculate D2E/DX2 analytically ! ! D24 D(4,3,10,19) 28.4338 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 1.6974 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) -178.9429 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 174.1014 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,12) -6.5388 calculate D2E/DX2 analytically ! ! D29 D(15,4,5,6) 111.366 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,12) -69.2742 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,14) -22.5898 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,18) 166.3719 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,14) 165.2164 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,18) -5.8219 calculate D2E/DX2 analytically ! ! D35 D(3,4,15,14) -100.3269 calculate D2E/DX2 analytically ! ! D36 D(3,4,15,16) 2.758 calculate D2E/DX2 analytically ! ! D37 D(3,4,15,18) -158.6492 calculate D2E/DX2 analytically ! ! D38 D(5,4,15,14) 135.7971 calculate D2E/DX2 analytically ! ! D39 D(5,4,15,16) -121.1181 calculate D2E/DX2 analytically ! ! D40 D(5,4,15,18) 77.4747 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -1.1701 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 178.9452 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 179.4976 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -0.3872 calculate D2E/DX2 analytically ! ! D45 D(3,10,16,15) 50.6875 calculate D2E/DX2 analytically ! ! D46 D(3,10,16,17) -178.1675 calculate D2E/DX2 analytically ! ! D47 D(7,10,16,15) 176.5393 calculate D2E/DX2 analytically ! ! D48 D(7,10,16,17) -52.3158 calculate D2E/DX2 analytically ! ! D49 D(4,15,16,10) -23.1537 calculate D2E/DX2 analytically ! ! D50 D(4,15,16,17) -130.8917 calculate D2E/DX2 analytically ! ! D51 D(4,15,16,19) -47.2827 calculate D2E/DX2 analytically ! ! D52 D(11,15,16,10) 3.3856 calculate D2E/DX2 analytically ! ! D53 D(11,15,16,17) -104.3523 calculate D2E/DX2 analytically ! ! D54 D(11,15,16,19) -20.7433 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,10) 31.3866 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,17) -76.3513 calculate D2E/DX2 analytically ! ! D57 D(14,15,16,19) 7.2577 calculate D2E/DX2 analytically ! ! D58 D(18,15,16,10) 3.7682 calculate D2E/DX2 analytically ! ! D59 D(18,15,16,17) -103.9698 calculate D2E/DX2 analytically ! ! D60 D(18,15,16,19) -20.3607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741217 -1.084979 -0.481183 2 6 0 -1.597963 -1.539306 0.085004 3 6 0 -0.598341 -0.624809 0.632071 4 6 0 -0.869284 0.805990 0.535905 5 6 0 -2.104975 1.230540 -0.112687 6 6 0 -3.003396 0.335163 -0.586945 7 1 0 0.844022 -2.156091 1.074199 8 1 0 -3.494274 -1.768950 -0.873027 9 1 0 -1.391634 -2.605503 0.169442 10 6 0 0.607810 -1.099608 1.081208 11 6 0 0.077903 1.727676 0.898744 12 1 0 -2.279975 2.304267 -0.190007 13 1 0 -3.933511 0.648128 -1.055951 14 1 0 0.897329 1.519996 1.577185 15 8 0 1.484697 1.155514 -0.519165 16 16 0 1.980504 -0.208618 -0.603810 17 8 0 3.240457 -0.729503 -0.179568 18 1 0 -0.009442 2.776269 0.639095 19 1 0 1.234158 -0.554700 1.779893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458253 1.461106 0.000000 4 C 2.848572 2.496938 1.459398 0.000000 5 C 2.429448 2.822798 2.503384 1.458714 0.000000 6 C 1.448008 2.437292 2.862139 2.457011 1.354171 7 H 4.052213 2.705960 2.149584 3.463972 4.644841 8 H 1.090162 2.136950 3.458440 3.937763 3.391932 9 H 2.134638 1.089255 2.183229 3.470652 3.911991 10 C 3.695573 2.459917 1.371844 2.471936 3.770169 11 C 4.214578 3.760834 2.462236 1.370519 2.456643 12 H 3.432858 3.913288 3.476088 2.182162 1.090639 13 H 2.180730 3.397268 3.948816 3.456648 2.138339 14 H 4.925626 4.220476 2.780370 2.171403 3.457352 15 O 4.783263 4.138824 2.972194 2.603184 3.613392 16 S 4.803925 3.879513 2.889819 3.232595 4.359303 17 O 5.999814 4.912849 3.925059 4.445179 5.693847 18 H 4.860746 4.631911 3.451692 2.152202 2.710298 19 H 4.604049 3.444272 2.163438 2.797044 4.233055 6 7 8 9 10 6 C 0.000000 7 H 4.875281 0.000000 8 H 2.179471 4.770993 0.000000 9 H 3.437646 2.453307 2.491517 0.000000 10 C 4.228724 1.082590 4.592836 2.663985 0.000000 11 C 3.693341 3.962495 5.303397 4.633343 2.882296 12 H 2.135010 5.590381 4.304896 5.002418 4.641299 13 H 1.087671 5.935149 2.463464 4.306836 5.314661 14 H 4.615511 3.710721 6.008900 4.923498 2.681817 15 O 4.562954 3.730415 5.785141 4.784633 2.900982 16 S 5.013506 2.810686 5.699150 4.208835 2.348923 17 O 6.347061 3.057775 6.849667 5.009736 2.942341 18 H 4.052892 5.024529 5.923646 5.576244 3.949542 19 H 4.934637 1.792948 5.556119 3.700558 1.085080 11 12 13 14 15 11 C 0.000000 12 H 2.660343 0.000000 13 H 4.591046 2.495363 0.000000 14 H 1.083915 3.719316 5.570509 0.000000 15 O 2.077717 3.949777 5.468324 2.207382 0.000000 16 S 3.102708 4.963619 5.992831 2.986322 1.453907 17 O 4.147558 6.299131 7.357428 3.692788 2.598328 18 H 1.083786 2.462827 4.774985 1.811206 2.490154 19 H 2.706029 4.939973 6.016113 2.111613 2.876329 16 17 18 19 16 S 0.000000 17 O 1.427860 0.000000 18 H 3.796611 4.850000 0.000000 19 H 2.521675 2.809854 3.734075 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718471 -1.139843 -0.451047 2 6 0 -1.565393 -1.555327 0.124968 3 6 0 -0.584567 -0.606244 0.646558 4 6 0 -0.885478 0.815602 0.513701 5 6 0 -2.130434 1.197253 -0.143774 6 6 0 -3.010407 0.271286 -0.593233 7 1 0 0.889957 -2.095061 1.126050 8 1 0 -3.457451 -1.849344 -0.823833 9 1 0 -1.336721 -2.614427 0.236736 10 6 0 0.631704 -1.043917 1.105996 11 6 0 0.042587 1.765987 0.851020 12 1 0 -2.327934 2.264719 -0.248671 13 1 0 -3.947338 0.552463 -1.068761 14 1 0 0.866862 1.593166 1.533351 15 8 0 1.459610 1.186676 -0.553740 16 16 0 1.983759 -0.168542 -0.603713 17 8 0 3.254760 -0.651799 -0.168048 18 1 0 -0.066936 2.805425 0.564373 19 1 0 1.247222 -0.468074 1.789327 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110443 0.6909034 0.5919738 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137166099985 -2.153990163064 -0.852355369670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.958163190279 -2.939141202561 0.236154729224 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 -1.104671916832 -1.145634920114 1.221816650747 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 -1.673311727607 1.541263861214 0.970754929800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.025937206291 2.262479839861 -0.271694113390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.688844689332 0.512656200222 -1.121047592368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.681774568479 -3.959092200645 2.127925254783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.533635819928 -3.494752991830 -1.556819348281 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526036821912 -4.940551480939 0.447365382615 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.193747457201 -1.972717153373 2.090030249573 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 C11 Shell 11 SP 6 bf 32 - 35 0.080478198863 3.337231544255 1.608195317598 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 H12 Shell 12 S 6 bf 36 - 36 -4.399158628413 4.279698350831 -0.469919878352 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.459387992291 1.044003510129 -2.019665219860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.638132014944 3.010648136425 2.897613989709 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 O15 Shell 15 SP 6 bf 39 - 42 2.758263810892 2.242493102007 -1.046416424599 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 S16 Shell 16 SPD 6 bf 43 - 51 3.748760325760 -0.318498264189 -1.140851516250 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.150604498265 -1.231720868274 -0.317565241620 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 H18 Shell 18 S 6 bf 56 - 56 -0.126491059392 5.301484473530 1.066510700905 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 H19 Shell 19 S 6 bf 57 - 57 2.356907098680 -0.884531478974 3.381337899147 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 57 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3154811974 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F NBF= 57 NBsUse= 57 1.00D-04 NBFU= 57 Initial guess read from the checkpoint file: H:\Yr3 Comp Lab\E3\E3 exo TS opt-frq-MO PM6.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915785. SCF Done: E(RPM6) = -0.372776938940E-02 A.U. after 2 cycles Convg = 0.2256D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=832473. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 LinEq1: Iter= 5 NonCon= 60 RMS=4.97D-04 Max=3.79D-03 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10093 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27925 0.28865 Alpha virt. eigenvalues -- 0.29455 0.29990 0.33110 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29039 -0.16791 0.37550 -0.14894 2 1PX 0.00532 0.08266 -0.03733 0.01594 -0.09563 3 1PY 0.00230 0.06405 -0.03372 0.06207 0.10131 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04713 5 2 C 1S 0.02045 0.31352 -0.15232 0.15300 -0.36897 6 1PX 0.01011 -0.00935 0.02580 -0.16205 -0.04614 7 1PY 0.00878 0.11233 -0.04611 0.01497 -0.01342 8 1PZ 0.00328 -0.00479 0.01083 -0.07971 -0.02223 9 3 C 1S 0.06751 0.38694 -0.10603 -0.27093 -0.31979 10 1PX 0.02936 -0.04238 0.05035 -0.15111 -0.04396 11 1PY 0.00787 0.04434 0.00589 -0.07192 0.19086 12 1PZ -0.00165 -0.03436 0.01766 -0.06425 -0.00619 13 4 C 1S 0.04704 0.38665 -0.09382 -0.29617 0.27747 14 1PX 0.02075 -0.01401 0.05369 -0.17128 -0.05060 15 1PY -0.01161 -0.05883 0.02785 -0.02853 0.20611 16 1PZ 0.00198 -0.02345 0.01598 -0.07355 -0.03555 17 5 C 1S 0.01235 0.31332 -0.14638 0.12578 0.39193 18 1PX 0.00714 0.03505 0.00818 -0.14045 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09074 0.00509 20 1PZ 0.00259 0.01691 0.00181 -0.06991 0.01300 21 6 C 1S 0.00692 0.28447 -0.16341 0.35600 0.19451 22 1PX 0.00476 0.10052 -0.04688 0.03778 0.05231 23 1PY -0.00079 -0.01980 0.01452 -0.06048 0.13279 24 1PZ 0.00206 0.05063 -0.02435 0.01933 0.02716 25 7 H 1S 0.03374 0.05443 -0.01883 -0.10070 -0.13832 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06086 27 9 H 1S 0.00778 0.09559 -0.04690 0.04018 -0.16973 28 10 C 1S 0.09250 0.17712 -0.02937 -0.29956 -0.30791 29 1PX 0.01508 -0.09346 0.01914 0.07320 0.10420 30 1PY 0.02790 0.04497 0.00930 -0.06393 0.01432 31 1PZ -0.02723 -0.03525 0.00459 0.01837 0.03989 32 11 C 1S 0.03902 0.20250 0.00419 -0.35193 0.29784 33 1PX 0.00703 -0.05691 0.03668 0.04903 -0.08986 34 1PY -0.02376 -0.08029 0.00044 0.08844 -0.01654 35 1PZ -0.00396 -0.02787 -0.00589 0.00472 -0.03661 36 12 H 1S 0.00348 0.09743 -0.04402 0.02716 0.18068 37 13 H 1S 0.00115 0.08086 -0.05037 0.13530 0.07826 38 14 H 1S 0.03049 0.07831 0.01717 -0.15475 0.09022 39 15 O 1S 0.40303 0.17227 0.59204 0.15135 0.03338 40 1PX 0.10515 -0.01917 0.04828 0.06491 -0.01664 41 1PY -0.21451 -0.04577 -0.17579 -0.05216 0.01444 42 1PZ 0.01629 0.01602 -0.00725 -0.04663 0.01548 43 16 S 1S 0.62415 -0.03484 0.04119 0.03668 -0.00783 44 1PX 0.15328 -0.15559 -0.28706 0.00750 0.03910 45 1PY 0.12462 0.09545 0.32024 0.08976 0.01914 46 1PZ 0.11723 -0.00999 -0.05758 -0.04702 -0.01501 47 1D 0 -0.05508 0.00334 -0.01126 -0.01131 -0.00328 48 1D+1 0.02961 -0.01632 -0.02713 0.00320 0.00484 49 1D-1 -0.01113 0.00665 0.01363 0.00007 0.00207 50 1D+2 0.00540 -0.02479 -0.07263 -0.01775 0.00298 51 1D-2 -0.07481 0.00619 -0.00811 -0.01073 -0.00622 52 17 O 1S 0.47650 -0.24409 -0.49700 -0.03438 0.04955 53 1PX -0.23619 0.07415 0.13658 0.01029 -0.00387 54 1PY 0.11719 -0.02574 -0.02522 0.01212 0.00987 55 1PZ -0.06820 0.03240 0.05097 -0.00947 -0.00913 56 18 H 1S 0.00919 0.06775 0.00090 -0.12343 0.14049 57 19 H 1S 0.05521 0.06383 -0.00560 -0.13608 -0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 1 1 C 1S 0.30813 0.26579 0.10557 0.14546 -0.19171 2 1PX 0.08559 -0.18383 -0.14761 -0.00136 0.05208 3 1PY -0.16063 0.08737 0.17027 -0.11663 0.12761 4 1PZ 0.04260 -0.09422 -0.07213 -0.00366 0.02519 5 2 C 1S 0.26834 -0.20910 -0.29714 -0.04872 0.12727 6 1PX -0.17803 -0.11898 -0.02562 -0.16427 0.19332 7 1PY -0.03354 -0.05230 0.20080 -0.04619 0.03843 8 1PZ -0.08747 -0.06517 -0.00817 -0.09065 0.09388 9 3 C 1S -0.15305 -0.16660 0.20030 -0.16263 0.13010 10 1PX -0.14892 0.23831 -0.02320 0.05170 -0.10681 11 1PY 0.04238 -0.03085 0.31804 0.09744 -0.10793 12 1PZ -0.06096 0.10573 0.00145 0.00066 -0.07644 13 4 C 1S 0.10524 -0.20152 0.22710 0.13994 -0.15578 14 1PX 0.14439 0.18319 0.10340 -0.08945 0.12487 15 1PY 0.13549 0.11256 -0.28260 0.08290 -0.05995 16 1PZ 0.06295 0.08345 0.06125 -0.03764 0.06837 17 5 C 1S -0.29638 -0.17200 -0.28256 0.08111 -0.10914 18 1PX 0.14322 -0.15731 0.06829 0.15540 -0.19422 19 1PY 0.05007 -0.02315 -0.18795 0.05890 -0.06539 20 1PZ 0.07051 -0.08486 0.03771 0.08284 -0.10093 21 6 C 1S -0.25342 0.30965 0.09793 -0.16783 0.18869 22 1PX -0.03505 -0.12678 -0.06210 0.05790 -0.07495 23 1PY -0.20857 -0.13703 -0.22855 -0.06908 0.10491 24 1PZ -0.01922 -0.06663 -0.03092 0.02958 -0.03907 25 7 H 1S -0.14470 0.15785 -0.17707 0.06747 -0.15040 26 8 H 1S 0.15551 0.17758 0.05643 0.11272 -0.16627 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02150 0.06552 28 10 C 1S -0.32731 0.32714 -0.16774 0.10097 -0.24091 29 1PX 0.03947 0.09167 -0.07838 0.16436 -0.11438 30 1PY 0.00043 0.01060 0.15465 0.00909 0.03068 31 1PZ 0.01144 0.05288 -0.03184 0.01547 -0.11701 32 11 C 1S 0.37823 0.26301 -0.15398 -0.11653 0.20958 33 1PX -0.01657 0.09875 -0.03089 -0.14314 0.11423 34 1PY 0.00055 0.04046 -0.18317 -0.06423 0.09306 35 1PZ -0.00079 0.05378 0.00331 -0.01979 0.09783 36 12 H 1S -0.12271 -0.06710 -0.24895 0.04954 -0.06183 37 13 H 1S -0.12191 0.19837 0.04968 -0.12432 0.15275 38 14 H 1S 0.16102 0.18874 -0.07484 -0.11672 0.17101 39 15 O 1S 0.05050 -0.04619 -0.03663 -0.41137 -0.30357 40 1PX -0.03122 -0.04678 0.00921 0.08615 0.05594 41 1PY 0.03597 0.02005 -0.03585 -0.24654 -0.16220 42 1PZ 0.03218 0.06664 -0.02039 -0.03959 0.01656 43 16 S 1S -0.03709 0.01420 0.00789 0.41381 0.31711 44 1PX 0.04398 -0.04526 0.00500 -0.07479 -0.00705 45 1PY 0.01866 -0.04691 0.01637 -0.03751 -0.00534 46 1PZ -0.01793 0.06678 -0.02191 0.00023 -0.04349 47 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 48 1D+1 0.00511 -0.00716 0.00103 -0.00660 -0.00162 49 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00607 50 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00242 51 1D-2 -0.00602 0.00886 -0.00420 0.00766 0.00220 52 17 O 1S 0.06762 -0.04544 0.00988 -0.41205 -0.29654 53 1PX 0.00663 -0.01564 0.00523 -0.19164 -0.15654 54 1PY 0.00847 -0.01254 0.00731 0.05167 0.06860 55 1PZ -0.00958 0.02528 -0.01154 -0.04625 -0.07745 56 18 H 1S 0.17366 0.12867 -0.17567 -0.08349 0.13063 57 19 H 1S -0.12881 0.21034 -0.07594 0.10793 -0.17714 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 1 1 C 1S -0.03271 -0.03113 -0.18268 -0.00423 -0.02845 2 1PX 0.27511 0.12699 0.10991 0.00948 -0.16940 3 1PY 0.18988 -0.27657 0.12774 -0.00341 -0.10032 4 1PZ 0.14156 0.06515 0.05644 0.09732 -0.02910 5 2 C 1S -0.00750 0.07971 0.17719 0.00422 0.00149 6 1PX -0.12527 -0.20475 0.06597 -0.09696 0.06597 7 1PY 0.25007 -0.18304 -0.20867 -0.02371 -0.07545 8 1PZ -0.05746 -0.09873 0.03381 0.08264 0.11058 9 3 C 1S -0.10300 -0.02735 -0.21072 -0.00365 0.03519 10 1PX -0.15027 0.07581 -0.14928 -0.06071 -0.17278 11 1PY 0.07300 0.27018 0.03598 0.01854 0.08685 12 1PZ -0.06411 0.05653 -0.06069 0.23572 0.05433 13 4 C 1S -0.09591 -0.01551 0.21246 0.01716 0.06751 14 1PX -0.11845 0.18831 0.11575 -0.07696 -0.14063 15 1PY -0.14141 -0.20247 0.13189 0.00401 -0.14870 16 1PZ -0.05574 0.10843 0.04908 0.23937 0.02299 17 5 C 1S -0.00208 0.07563 -0.17456 -0.00555 0.01409 18 1PX -0.00476 -0.25132 0.03365 -0.08448 0.05763 19 1PY -0.27971 0.06203 -0.22372 -0.04678 0.00852 20 1PZ -0.00066 -0.12409 0.01636 0.08631 0.08627 21 6 C 1S -0.04180 -0.02305 0.19245 0.01156 -0.01732 22 1PX 0.32489 0.00223 -0.13983 0.00299 -0.14066 23 1PY -0.04225 0.31660 0.03660 0.02906 0.02760 24 1PZ 0.16634 0.00444 -0.07116 0.09385 -0.02230 25 7 H 1S 0.07759 -0.20236 0.17717 0.01969 0.04171 26 8 H 1S -0.25364 0.03096 -0.21558 -0.02949 0.12444 27 9 H 1S -0.17874 0.11331 0.24420 0.01019 0.07237 28 10 C 1S 0.07087 -0.06154 0.02579 0.06330 -0.01161 29 1PX 0.25881 0.06935 0.28165 -0.06740 0.09050 30 1PY -0.00759 0.30599 -0.17532 0.00304 -0.04048 31 1PZ 0.12398 0.06828 0.11841 0.26260 0.15580 32 11 C 1S 0.05906 -0.05714 -0.02331 0.05250 -0.03555 33 1PX 0.23423 0.18033 -0.20855 -0.08217 0.13026 34 1PY 0.11904 -0.26771 -0.27722 0.01647 0.03446 35 1PZ 0.09856 0.13166 -0.07996 0.24765 0.06122 36 12 H 1S -0.17840 0.10807 -0.25043 -0.03098 0.00021 37 13 H 1S -0.25654 0.03839 0.20748 -0.01934 0.09053 38 14 H 1S 0.18784 0.15701 -0.12322 0.08728 0.08518 39 15 O 1S 0.01704 -0.02840 0.01983 -0.12505 0.22116 40 1PX -0.02628 -0.04991 -0.03841 0.42057 0.07979 41 1PY 0.04986 -0.03384 -0.02348 -0.08966 0.46999 42 1PZ 0.11507 0.14715 -0.01701 -0.27909 0.06509 43 16 S 1S -0.00361 -0.03346 -0.02017 -0.07736 -0.01237 44 1PX -0.01562 -0.05011 -0.02909 0.20633 0.31378 45 1PY -0.03577 0.00326 -0.01823 0.30801 -0.12386 46 1PZ 0.10651 0.12514 0.02461 -0.27363 0.02527 47 1D 0 0.01297 0.00984 0.00221 -0.01954 0.00903 48 1D+1 -0.00108 -0.00386 0.00299 -0.01029 0.02040 49 1D-1 0.00619 0.01343 -0.00594 -0.00224 -0.00236 50 1D+2 0.00131 0.00341 -0.00632 -0.03309 0.04813 51 1D-2 0.00733 -0.00049 -0.00741 0.03791 0.02840 52 17 O 1S -0.03598 0.03205 0.02086 0.06344 -0.31536 53 1PX -0.04656 0.01056 0.00255 0.27838 -0.38451 54 1PY -0.00605 -0.00707 -0.03689 0.20130 0.17831 55 1PZ 0.05935 0.09069 0.04090 -0.17389 -0.18928 56 18 H 1S 0.06892 -0.22916 -0.17242 -0.00515 -0.01021 57 19 H 1S 0.18725 0.13684 0.10475 0.11339 0.08605 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02326 0.02698 0.03760 -0.05883 0.00800 2 1PX -0.20261 0.22871 0.12249 0.10161 -0.11270 3 1PY 0.01531 0.07477 0.17680 -0.02864 0.30340 4 1PZ -0.07557 0.13373 0.05219 0.03697 0.10494 5 2 C 1S 0.02210 0.06659 0.00119 0.05272 0.06198 6 1PX 0.19051 -0.11522 -0.05731 -0.08159 0.08321 7 1PY -0.00706 0.43539 -0.00583 -0.11328 -0.10028 8 1PZ 0.12501 -0.02602 -0.03866 -0.04609 0.21002 9 3 C 1S 0.02191 0.05034 -0.03268 0.02937 -0.03622 10 1PX -0.19931 -0.19934 0.21628 0.09583 -0.00938 11 1PY -0.03175 -0.01135 -0.16539 0.11236 -0.15905 12 1PZ -0.06480 -0.05141 0.09523 0.05424 0.16807 13 4 C 1S 0.02493 -0.03891 -0.03186 -0.00669 -0.05853 14 1PX -0.20646 0.13909 0.14162 -0.08175 -0.13450 15 1PY -0.06132 0.03768 0.26096 -0.05197 0.17105 16 1PZ -0.04431 0.09131 0.04448 -0.11540 0.11247 17 5 C 1S 0.02197 -0.06571 -0.00340 -0.07177 0.04170 18 1PX 0.15964 -0.05997 -0.04453 0.07660 0.06100 19 1PY 0.09093 0.44760 -0.00656 -0.10637 0.13177 20 1PZ 0.11870 -0.02148 -0.03986 -0.00668 0.19113 21 6 C 1S -0.02295 -0.03168 0.03750 0.05229 0.02150 22 1PX -0.17124 -0.28842 0.16328 -0.09468 -0.01679 23 1PY -0.10724 -0.03477 -0.10604 0.05682 -0.30628 24 1PZ -0.05841 -0.13635 0.06931 -0.07955 0.14956 25 7 H 1S -0.00250 0.02408 -0.09961 -0.26697 -0.26895 26 8 H 1S 0.10212 -0.16880 -0.14374 -0.08172 -0.11746 27 9 H 1S 0.05553 -0.28773 -0.01032 0.08335 0.13062 28 10 C 1S -0.04929 0.01755 0.00552 0.03643 -0.03571 29 1PX 0.14346 0.15040 -0.23130 0.02185 -0.04185 30 1PY 0.00299 0.00553 0.08261 0.42860 0.35511 31 1PZ 0.06598 0.12155 -0.08427 0.12038 0.14596 32 11 C 1S -0.02891 -0.02075 -0.01275 -0.02966 -0.03306 33 1PX 0.12067 -0.11888 -0.16013 -0.17480 0.02604 34 1PY 0.07121 -0.04029 -0.19306 0.42931 -0.11915 35 1PZ 0.10504 -0.05708 -0.09986 -0.26534 0.13851 36 12 H 1S 0.04884 0.29747 -0.00174 -0.11609 0.09897 37 13 H 1S 0.09384 0.19802 -0.12678 0.12691 -0.08604 38 14 H 1S 0.10993 -0.09513 -0.11417 -0.27050 0.09132 39 15 O 1S -0.16492 0.02521 0.01470 -0.00377 0.05779 40 1PX 0.19822 0.01101 0.20890 0.02420 -0.17649 41 1PY -0.20267 0.03707 0.17316 0.03486 -0.02622 42 1PZ 0.33151 -0.03094 0.28036 -0.05425 -0.05883 43 16 S 1S -0.08457 -0.01276 -0.09965 -0.00936 0.04066 44 1PX -0.06190 0.02737 0.21444 0.00943 -0.10216 45 1PY 0.22091 -0.00742 0.14095 0.03322 -0.15827 46 1PZ 0.34474 0.01206 0.26339 0.04877 -0.04006 47 1D 0 0.02517 0.00337 0.01995 0.01322 -0.00745 48 1D+1 0.00741 0.00589 0.02290 0.00836 -0.00148 49 1D-1 0.03559 -0.00644 0.02976 -0.00830 -0.01523 50 1D+2 -0.04124 0.00036 0.02534 0.00634 -0.00608 51 1D-2 0.03919 0.00124 0.06337 0.01587 -0.05732 52 17 O 1S 0.08943 -0.02433 -0.14034 -0.00533 0.01101 53 1PX 0.13458 -0.03743 -0.13280 -0.00406 -0.10337 54 1PY 0.13550 0.01141 0.36536 0.06499 -0.26191 55 1PZ 0.40555 0.00871 0.15497 0.07289 -0.04553 56 18 H 1S 0.00435 -0.01022 -0.11636 0.35526 -0.13450 57 19 H 1S 0.08131 0.12157 -0.09424 0.22147 0.17241 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S 0.00769 0.02965 0.00485 0.01692 -0.00621 2 1PX -0.10794 -0.27339 0.08998 -0.02543 0.01670 3 1PY -0.15873 -0.04008 0.02178 0.30216 -0.04338 4 1PZ 0.29506 -0.12313 -0.25724 0.06153 0.02579 5 2 C 1S -0.04251 0.00914 0.00406 -0.02363 0.00199 6 1PX -0.21461 0.27119 0.14796 -0.06144 -0.02130 7 1PY 0.06243 0.09374 -0.01148 -0.31831 0.04189 8 1PZ 0.22209 0.18789 -0.20580 0.01912 -0.00896 9 3 C 1S 0.03790 0.05386 0.01222 0.00549 -0.01498 10 1PX -0.07128 -0.27057 0.02489 0.03318 0.02916 11 1PY 0.00986 -0.07305 0.01605 0.36167 -0.06482 12 1PZ 0.21225 -0.05704 -0.09277 0.02025 -0.01196 13 4 C 1S 0.01848 -0.06403 0.00562 0.01659 -0.00820 14 1PX -0.05936 0.29426 0.00131 0.14406 -0.08586 15 1PY 0.00138 0.02062 0.00609 -0.33076 0.04512 16 1PZ 0.28384 0.05596 0.14452 0.07582 -0.03824 17 5 C 1S -0.03160 -0.00258 -0.00447 -0.01520 0.01767 18 1PX -0.24012 -0.26183 -0.01339 -0.13261 0.06608 19 1PY -0.11446 -0.01805 0.01550 0.26986 -0.04042 20 1PZ 0.21778 -0.21434 -0.10054 -0.01823 0.06279 21 6 C 1S -0.00073 -0.02942 0.00120 0.01654 -0.00455 22 1PX -0.11184 0.29576 0.13533 0.05917 -0.06686 23 1PY 0.17373 0.04829 -0.01375 -0.28564 0.03156 24 1PZ 0.30567 0.09933 -0.15146 0.10410 -0.00096 25 7 H 1S 0.08254 -0.04249 -0.03083 0.15779 -0.01824 26 8 H 1S 0.06458 0.23265 0.01423 -0.16633 0.00338 27 9 H 1S -0.08614 -0.00695 0.01876 0.24478 -0.03935 28 10 C 1S -0.02393 -0.05173 -0.01366 -0.02078 0.00822 29 1PX -0.10963 0.19438 0.05717 0.05886 -0.03009 30 1PY -0.16185 0.06828 0.04890 -0.19296 0.01683 31 1PZ -0.03702 0.22953 -0.06877 -0.07020 -0.02704 32 11 C 1S 0.01490 0.04253 0.02820 -0.02434 0.01000 33 1PX -0.19534 -0.17641 -0.12815 0.02841 0.08272 34 1PY 0.11370 -0.04574 0.02192 0.15768 -0.05380 35 1PZ 0.01098 -0.19498 0.22469 -0.05630 0.10284 36 12 H 1S -0.08702 0.04106 0.02036 0.25063 -0.04254 37 13 H 1S 0.00457 -0.25184 -0.04459 -0.13509 0.05474 38 14 H 1S -0.13107 -0.17149 0.03869 -0.06605 0.10736 39 15 O 1S 0.03709 -0.01442 0.05357 -0.00930 0.00347 40 1PX -0.02650 -0.11549 0.39768 -0.04710 -0.44605 41 1PY -0.04240 -0.04136 0.16344 0.00992 0.00311 42 1PZ 0.03242 -0.07091 -0.37976 -0.08757 -0.51547 43 16 S 1S 0.00301 -0.01126 -0.01790 0.00770 0.00309 44 1PX -0.09540 0.01160 -0.00029 -0.00709 -0.04665 45 1PY -0.09194 0.04024 -0.07113 0.02440 0.05024 46 1PZ 0.17102 -0.00185 0.05472 0.00542 -0.01190 47 1D 0 0.00787 0.00359 0.03112 0.01095 0.03930 48 1D+1 0.03644 0.01695 0.06051 0.02048 0.10762 49 1D-1 -0.02117 -0.00885 -0.08740 -0.01406 -0.08264 50 1D+2 -0.03764 0.02600 -0.10881 0.01878 0.12373 51 1D-2 -0.03406 -0.00734 0.01669 0.01913 0.02576 52 17 O 1S -0.00409 -0.00582 -0.00707 0.00193 -0.00334 53 1PX -0.19603 -0.00449 -0.23679 0.00851 -0.07370 54 1PY -0.19342 0.11354 -0.32194 0.12420 0.52237 55 1PZ 0.29180 0.03267 0.41164 0.09785 0.36542 56 18 H 1S 0.10339 0.04803 -0.00531 0.13767 -0.06910 57 19 H 1S -0.14469 0.18614 0.01177 -0.11212 -0.00505 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38040 -0.34387 -0.31284 -0.03884 1 1 C 1S 0.00473 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09095 -0.18655 0.05133 0.10500 -0.16613 3 1PY 0.00959 -0.00521 -0.00103 0.00047 -0.00011 4 1PZ -0.08253 0.38884 -0.10007 -0.18556 0.32846 5 2 C 1S -0.02632 -0.00077 -0.00239 -0.01017 -0.00685 6 1PX -0.12443 -0.21397 -0.03670 0.12679 0.11759 7 1PY -0.03917 0.00112 0.00086 -0.00397 -0.00763 8 1PZ 0.08916 0.40930 0.07103 -0.29404 -0.25701 9 3 C 1S 0.01902 -0.01213 0.00281 0.00183 0.00879 10 1PX -0.11300 0.02285 -0.11886 -0.03558 0.14358 11 1PY 0.01326 -0.02473 -0.00609 -0.02299 0.03549 12 1PZ 0.40007 -0.02500 0.23573 0.13865 -0.30685 13 4 C 1S 0.01113 -0.00683 0.01089 0.00230 0.00392 14 1PX -0.02529 0.17661 -0.12870 0.10681 0.02713 15 1PY -0.04144 0.01009 0.01665 -0.01943 -0.02028 16 1PZ -0.01057 -0.39720 0.28089 -0.22563 -0.05695 17 5 C 1S 0.00516 0.01402 -0.00592 0.00964 -0.01174 18 1PX 0.19815 0.17164 0.04418 -0.11287 0.13351 19 1PY 0.00616 -0.00511 -0.00208 0.00158 0.00327 20 1PZ -0.31461 -0.25925 -0.10983 0.25768 -0.29812 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17088 0.00433 0.12940 -0.14580 -0.07869 23 1PY -0.01228 -0.00173 0.00519 -0.00438 -0.00060 24 1PZ -0.38761 -0.04520 -0.24157 0.27022 0.15780 25 7 H 1S 0.06072 -0.00923 -0.00499 0.01850 0.00755 26 8 H 1S -0.03488 -0.00370 0.00097 -0.00703 -0.00169 27 9 H 1S 0.00521 -0.00498 -0.00194 -0.00608 0.00532 28 10 C 1S -0.04123 0.00248 -0.02510 -0.05610 -0.03588 29 1PX -0.27823 0.00623 -0.01729 -0.24848 -0.17346 30 1PY -0.16769 0.01405 -0.01419 -0.11396 -0.06720 31 1PZ 0.36033 -0.03884 -0.00519 0.41452 0.31067 32 11 C 1S -0.00427 0.02737 -0.02840 0.01959 -0.03272 33 1PX 0.04170 0.17341 -0.09137 0.22347 -0.28218 34 1PY 0.02153 -0.10241 0.02789 -0.09544 0.10658 35 1PZ -0.01111 -0.15679 0.07547 -0.31406 0.40000 36 12 H 1S 0.00535 -0.00473 -0.00276 0.00241 0.00491 37 13 H 1S 0.01908 0.01376 -0.00313 0.00549 -0.00275 38 14 H 1S 0.01041 0.06910 -0.04552 0.01153 -0.01237 39 15 O 1S -0.02037 -0.03965 0.03158 -0.05810 0.05840 40 1PX -0.15547 0.26551 -0.08099 0.04410 -0.08511 41 1PY -0.25770 0.18522 0.35937 0.11437 -0.01047 42 1PZ 0.04792 -0.16892 0.18338 0.03117 0.22174 43 16 S 1S -0.11956 0.12773 0.41750 0.20204 0.04550 44 1PX 0.04679 -0.00489 -0.20064 0.00760 0.01594 45 1PY 0.05958 -0.00532 -0.21272 0.01217 -0.09672 46 1PZ 0.04132 -0.09581 -0.09161 -0.18765 -0.21259 47 1D 0 -0.05165 0.05509 0.13300 0.06889 0.02306 48 1D+1 0.04956 0.00690 -0.05770 0.02149 0.01755 49 1D-1 -0.01074 -0.02677 0.06733 0.01063 0.05554 50 1D+2 -0.00730 -0.06186 0.02547 -0.04239 0.00995 51 1D-2 -0.13332 0.08910 0.22564 0.06921 0.00363 52 17 O 1S -0.01976 0.01282 0.01948 0.00115 0.00010 53 1PX -0.25630 0.06502 0.39810 0.04511 -0.02339 54 1PY -0.10145 -0.12047 0.10993 -0.10978 0.04281 55 1PZ 0.05997 0.20105 0.13808 0.25327 0.12622 56 18 H 1S 0.01432 -0.05072 0.00158 -0.01564 -0.00238 57 19 H 1S -0.04656 -0.00322 -0.03993 0.01592 0.04670 31 32 33 34 35 V V V V V Eigenvalues -- -0.01310 0.02282 0.03064 0.04073 0.08866 1 1 C 1S -0.00019 0.00039 0.00018 0.00002 0.00103 2 1PX 0.01074 -0.15010 -0.02324 0.18126 -0.14610 3 1PY -0.00060 -0.00176 -0.00157 0.00028 -0.00197 4 1PZ -0.02026 0.30220 0.05138 -0.36053 0.29648 5 2 C 1S -0.00767 0.00600 0.01373 -0.00430 0.00007 6 1PX 0.05801 0.14732 0.14444 -0.11479 0.14698 7 1PY -0.00705 0.00709 0.01501 -0.00574 0.00093 8 1PZ -0.13784 -0.27799 -0.24811 0.21834 -0.28901 9 3 C 1S 0.00429 -0.00744 0.00390 0.03137 0.03890 10 1PX -0.11707 0.01697 -0.17354 -0.06102 -0.14924 11 1PY -0.00094 -0.01474 -0.01767 0.01299 0.00723 12 1PZ 0.21348 -0.00615 0.40297 0.14103 0.35375 13 4 C 1S -0.00715 0.01282 -0.00243 -0.02677 -0.03667 14 1PX 0.10932 -0.13865 -0.05628 0.10725 0.15080 15 1PY -0.00812 0.00478 0.02269 -0.00518 -0.00250 16 1PZ -0.22021 0.29357 0.13380 -0.25183 -0.34178 17 5 C 1S -0.00098 0.00462 0.01005 -0.00159 0.00417 18 1PX 0.08961 0.09125 0.21588 0.06388 -0.15469 19 1PY -0.00022 -0.00226 -0.00495 -0.00080 0.00014 20 1PZ -0.17819 -0.15968 -0.38255 -0.13007 0.30798 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00114 22 1PX -0.12311 0.01060 -0.16233 -0.15005 0.15127 23 1PY -0.00201 0.00081 0.00099 -0.00227 -0.00108 24 1PZ 0.24186 -0.01973 0.32240 0.29427 -0.30051 25 7 H 1S -0.00693 0.00673 -0.00337 0.01270 0.00264 26 8 H 1S -0.00223 0.00185 0.00442 -0.00181 0.00029 27 9 H 1S 0.00044 -0.00495 -0.00497 0.00417 0.00120 28 10 C 1S -0.05245 -0.00047 0.05349 0.03135 0.02046 29 1PX -0.09107 0.00152 0.20607 0.10184 0.12247 30 1PY -0.05305 -0.00748 0.08920 0.04009 0.04770 31 1PZ 0.11990 -0.02687 -0.30908 -0.16332 -0.16531 32 11 C 1S 0.00110 -0.00182 0.00824 -0.01671 0.01079 33 1PX -0.09760 0.13761 0.11780 -0.21416 -0.12502 34 1PY 0.02981 -0.04481 -0.03747 0.06888 0.03310 35 1PZ 0.14879 -0.18827 -0.15932 0.29109 0.15327 36 12 H 1S 0.00100 0.00029 -0.00376 -0.00063 -0.00475 37 13 H 1S -0.00027 0.00226 0.00389 -0.00067 0.00105 38 14 H 1S 0.02638 -0.01577 -0.00222 0.00197 0.01951 39 15 O 1S 0.01519 -0.10473 0.02621 -0.01483 0.07756 40 1PX 0.10314 -0.24191 0.11817 -0.26222 -0.04740 41 1PY 0.07327 0.13674 -0.10463 0.04244 -0.13865 42 1PZ -0.26761 -0.14292 0.08242 0.07060 0.00829 43 16 S 1S 0.03730 0.13276 -0.11161 0.08318 -0.00629 44 1PX -0.26062 0.30495 -0.06375 0.37498 0.26789 45 1PY -0.16076 0.40319 -0.10803 0.24437 -0.17823 46 1PZ 0.60926 0.26484 -0.28757 -0.03761 -0.01197 47 1D 0 -0.04803 0.09856 -0.04143 0.10550 0.01198 48 1D+1 -0.03580 -0.07999 0.04171 -0.07345 -0.06383 49 1D-1 -0.01843 -0.03596 -0.00559 0.01081 0.02776 50 1D+2 0.01000 0.00281 -0.01062 -0.01113 -0.11241 51 1D-2 0.03540 0.06336 -0.04912 0.04728 0.00784 52 17 O 1S -0.00706 -0.07928 0.04485 -0.07741 -0.07724 53 1PX 0.15983 0.13077 -0.11675 0.08113 0.12005 54 1PY 0.06128 -0.30105 0.12159 -0.20926 0.00130 55 1PZ -0.30037 -0.03930 0.07814 0.09971 0.08408 56 18 H 1S -0.00949 0.00860 0.00752 -0.02118 -0.02148 57 19 H 1S -0.05479 -0.00590 -0.02604 -0.00940 -0.03341 36 37 38 39 40 V V V V V Eigenvalues -- 0.10093 0.13863 0.14011 0.15605 0.16548 1 1 C 1S -0.00069 0.08264 0.01538 -0.17468 0.15484 2 1PX -0.04987 -0.07383 0.13678 0.05339 -0.18533 3 1PY 0.00419 0.28742 0.02821 -0.35423 0.33236 4 1PZ 0.09336 -0.04131 0.06209 0.02323 -0.08923 5 2 C 1S 0.00369 0.07660 0.16535 -0.10142 -0.14435 6 1PX 0.05518 0.04066 0.32314 -0.08953 -0.30061 7 1PY 0.00741 0.20304 0.23427 -0.13351 -0.11268 8 1PZ -0.10286 0.02862 0.18018 -0.04270 -0.15680 9 3 C 1S 0.00919 0.07807 -0.17455 0.41201 0.24057 10 1PX -0.08841 -0.00244 0.35918 -0.13172 -0.15345 11 1PY 0.02651 0.49379 0.17914 0.25567 -0.19546 12 1PZ 0.16480 -0.00171 0.15993 -0.09040 -0.08577 13 4 C 1S -0.02533 -0.04191 -0.08065 -0.34415 -0.18133 14 1PX 0.06711 -0.19012 0.37522 0.10404 0.24878 15 1PY 0.01566 0.45519 -0.01731 0.36475 -0.04213 16 1PZ -0.18057 -0.08639 0.16468 0.07958 0.12969 17 5 C 1S -0.00383 -0.09974 0.14703 0.11645 0.14997 18 1PX -0.06485 -0.13275 0.33898 0.16009 0.32431 19 1PY 0.00417 0.18518 -0.03915 -0.06382 0.08787 20 1PZ 0.10832 -0.07806 0.18685 0.07706 0.16832 21 6 C 1S -0.00150 -0.07141 -0.00481 0.18584 -0.12493 22 1PX 0.04740 -0.03798 0.10425 0.10794 0.03808 23 1PY 0.00363 0.29911 0.07038 -0.33079 0.40286 24 1PZ -0.09647 -0.01132 0.04870 0.05702 0.01889 25 7 H 1S 0.02315 0.13697 0.04187 0.10561 -0.04335 26 8 H 1S 0.00265 0.08198 0.17113 -0.06274 -0.08012 27 9 H 1S 0.00650 0.19648 0.00639 -0.03326 0.11716 28 10 C 1S 0.01718 0.02596 -0.06190 -0.09167 -0.06278 29 1PX 0.05547 -0.07660 0.13124 0.07255 0.05677 30 1PY 0.02165 0.08274 0.00113 0.00728 -0.06388 31 1PZ -0.07167 0.01780 0.09887 0.04931 -0.00876 32 11 C 1S -0.01270 -0.05241 -0.09635 0.03609 0.03011 33 1PX -0.12159 0.05035 0.14988 0.03463 0.04714 34 1PY 0.03922 0.13325 0.08751 0.07190 -0.01667 35 1PZ 0.14460 -0.05304 0.11256 -0.02829 0.04757 36 12 H 1S -0.00584 -0.19546 -0.00587 0.00869 -0.16221 37 13 H 1S -0.00248 -0.08977 0.14990 0.07673 0.05601 38 14 H 1S -0.00022 0.10197 -0.12540 -0.02208 -0.11593 39 15 O 1S -0.14996 0.00298 -0.00036 -0.00105 -0.00139 40 1PX -0.01741 -0.00107 0.00015 0.00417 0.00195 41 1PY 0.31768 -0.01135 0.00483 -0.00169 0.00285 42 1PZ 0.10769 -0.00695 -0.00006 -0.00373 0.00134 43 16 S 1S 0.00343 0.00130 0.00213 0.00133 0.00011 44 1PX -0.43962 0.01564 -0.00178 -0.00249 -0.00638 45 1PY 0.50966 -0.01622 0.00052 -0.00465 0.00399 46 1PZ -0.12917 0.00694 0.00721 0.00346 -0.00123 47 1D 0 0.04276 -0.00458 0.00035 -0.00319 0.00104 48 1D+1 0.10763 -0.00470 -0.00079 0.00158 0.00317 49 1D-1 -0.05589 0.00241 0.00067 -0.00017 -0.00124 50 1D+2 0.28133 -0.00976 0.00249 -0.00360 0.00151 51 1D-2 0.00599 -0.00321 0.00142 -0.00235 0.00064 52 17 O 1S 0.15835 -0.00579 -0.00027 -0.00068 0.00162 53 1PX -0.28712 0.01016 0.00170 0.00322 -0.00179 54 1PY -0.06253 0.00152 -0.00042 0.00239 0.00030 55 1PZ -0.11590 0.00492 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.02660 -0.14082 0.06381 -0.13382 0.02253 57 19 H 1S -0.02226 -0.07784 -0.13365 -0.00516 0.09199 41 42 43 44 45 V V V V V Eigenvalues -- 0.17958 0.18550 0.18986 0.20314 0.20569 1 1 C 1S 0.23093 0.23800 -0.02615 0.42730 0.06578 2 1PX 0.23761 0.07407 0.32301 0.10339 -0.08311 3 1PY -0.05792 0.03041 0.10146 -0.14519 0.00568 4 1PZ 0.11954 0.03228 0.16255 0.05406 -0.04146 5 2 C 1S -0.21037 -0.10074 -0.25442 -0.21363 -0.00369 6 1PX 0.16775 0.13556 0.11624 0.29624 0.00947 7 1PY -0.24490 0.00516 -0.04267 -0.14075 0.14711 8 1PZ 0.08410 0.07996 0.05408 0.14050 0.00441 9 3 C 1S 0.25461 0.23529 -0.06400 -0.16278 -0.06805 10 1PX 0.17418 0.30992 -0.16921 -0.26796 0.03822 11 1PY -0.19447 0.02594 0.06490 0.08958 0.05166 12 1PZ 0.06440 0.10123 -0.07187 -0.10050 0.03448 13 4 C 1S 0.29852 -0.29057 -0.21867 0.05361 -0.04977 14 1PX 0.00044 -0.27609 -0.17563 0.09340 0.16925 15 1PY 0.15216 -0.15091 -0.14867 0.07427 -0.02371 16 1PZ -0.02004 -0.08165 -0.05699 0.02240 0.10294 17 5 C 1S -0.21170 0.19616 -0.23986 0.18142 0.14824 18 1PX -0.04251 -0.12153 0.15986 -0.11381 -0.00440 19 1PY 0.23002 -0.09424 0.08358 -0.00585 -0.25956 20 1PZ -0.02013 -0.07726 0.07582 -0.05360 -0.00212 21 6 C 1S 0.13031 -0.24375 0.00356 -0.24068 -0.23788 22 1PX 0.13585 -0.16757 0.29589 -0.00272 -0.04987 23 1PY 0.14397 -0.03228 0.10247 -0.04362 -0.07836 24 1PZ 0.06919 -0.07841 0.15306 -0.00317 -0.02553 25 7 H 1S -0.12969 0.00362 0.02882 0.09209 -0.11241 26 8 H 1S -0.01806 -0.11600 0.35029 -0.32015 -0.11157 27 9 H 1S -0.12265 0.06087 0.13454 -0.03555 0.13628 28 10 C 1S -0.18594 -0.16199 0.04642 0.09823 -0.08932 29 1PX 0.25092 0.31482 -0.16745 -0.25204 -0.11613 30 1PY -0.19743 -0.05842 0.03552 0.12123 -0.20011 31 1PZ 0.05127 0.16017 -0.08550 -0.10790 -0.14378 32 11 C 1S -0.20762 0.27133 0.14024 0.01918 -0.16858 33 1PX 0.06344 -0.20771 -0.21409 0.16713 -0.27459 34 1PY 0.22603 -0.24745 -0.16994 0.02722 0.25462 35 1PZ -0.02696 -0.08378 -0.10870 0.11632 -0.25947 36 12 H 1S -0.07109 -0.09836 0.14115 -0.15454 0.11589 37 13 H 1S 0.00913 0.03658 0.30080 0.20550 0.15216 38 14 H 1S 0.18388 -0.03758 0.08104 -0.20082 0.47945 39 15 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 40 1PX -0.00907 0.01033 0.00552 0.00007 -0.00513 41 1PY 0.00228 0.00407 -0.00089 -0.00234 0.00041 42 1PZ 0.00456 -0.00388 -0.00318 -0.00094 0.00099 43 16 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00103 44 1PX -0.01107 -0.01171 0.00241 0.00699 -0.00192 45 1PY 0.00428 -0.00233 -0.00248 -0.00010 -0.00169 46 1PZ 0.00068 0.00613 -0.00185 -0.00094 -0.00310 47 1D 0 0.00352 -0.00168 -0.00182 -0.00160 0.00075 48 1D+1 0.00753 0.00578 -0.00081 -0.00511 0.00557 49 1D-1 -0.00036 -0.00371 0.00188 0.00171 0.00812 50 1D+2 0.00368 -0.00325 -0.00206 0.00010 0.00222 51 1D-2 -0.00478 0.00139 0.00309 0.00099 -0.00117 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00164 0.00061 -0.00153 -0.00075 0.00100 54 1PY 0.00061 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00510 -0.00540 0.00058 0.00281 -0.00203 56 18 H 1S -0.06505 -0.01864 -0.01429 0.02304 -0.20662 57 19 H 1S 0.09263 -0.12622 0.08939 0.07563 0.29439 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21088 0.21236 0.21969 0.22122 1 1 C 1S 0.03796 0.05335 -0.18745 -0.18335 -0.07088 2 1PX 0.01398 -0.01805 0.20963 0.14585 -0.14692 3 1PY 0.06189 -0.06202 0.09947 0.22087 -0.26054 4 1PZ 0.00790 -0.00784 0.10681 0.07376 -0.07458 5 2 C 1S -0.19090 -0.16147 -0.10234 -0.05760 -0.13866 6 1PX -0.07670 -0.03453 -0.02559 -0.13056 -0.10555 7 1PY 0.12765 0.16253 0.09192 -0.11508 0.37732 8 1PZ -0.03908 -0.01968 -0.01780 -0.06501 -0.05111 9 3 C 1S 0.08242 0.10758 0.04211 0.06757 -0.07101 10 1PX 0.01369 0.02026 0.01112 -0.06369 0.06164 11 1PY -0.11344 0.01842 0.05094 -0.19876 -0.11772 12 1PZ -0.00469 0.01702 0.03390 -0.05477 0.02201 13 4 C 1S 0.16097 0.01100 0.03153 0.14930 0.10696 14 1PX 0.00531 -0.00138 0.01425 0.11346 -0.03901 15 1PY 0.11843 0.19616 0.08337 0.04753 -0.11550 16 1PZ -0.01026 -0.02768 -0.01601 0.05208 -0.01817 17 5 C 1S -0.22668 -0.10908 0.21090 0.24087 0.02704 18 1PX -0.06644 -0.02978 -0.15334 -0.20995 -0.04702 19 1PY -0.36975 -0.16595 0.03653 -0.02110 0.34311 20 1PZ -0.03231 -0.00758 -0.07542 -0.10649 -0.02624 21 6 C 1S -0.16378 -0.03092 -0.05039 -0.30308 0.07030 22 1PX -0.00234 -0.00385 -0.15517 -0.00261 0.27485 23 1PY 0.02077 -0.00319 -0.17940 -0.21046 -0.14395 24 1PZ -0.00155 -0.00471 -0.08008 -0.00198 0.13960 25 7 H 1S -0.03667 0.07672 -0.32726 0.24075 -0.11222 26 8 H 1S 0.01246 -0.08815 0.33341 0.33210 -0.19675 27 9 H 1S 0.27784 0.27057 0.16420 -0.03299 0.43541 28 10 C 1S 0.04349 -0.12458 -0.03339 -0.00802 0.09888 29 1PX 0.12168 0.01892 -0.06650 0.09213 0.08041 30 1PY 0.03376 -0.00705 -0.36817 0.27130 -0.01109 31 1PZ 0.08630 -0.01716 -0.15538 0.12461 0.06370 32 11 C 1S 0.17749 -0.39910 0.07481 -0.19127 0.03953 33 1PX 0.22339 0.05555 0.17573 0.00092 -0.01009 34 1PY 0.22514 -0.36662 -0.02654 0.08256 0.03927 35 1PZ 0.09989 0.11169 0.13796 -0.02726 -0.01148 36 12 H 1S 0.47572 0.19258 -0.20514 -0.19037 -0.29983 37 13 H 1S 0.10825 0.01846 -0.07540 0.25436 0.23897 38 14 H 1S -0.27270 0.10129 -0.26833 0.16650 0.00419 39 15 O 1S 0.00110 -0.00294 -0.00075 0.00016 0.00059 40 1PX -0.00038 -0.00218 -0.00011 -0.00441 -0.00163 41 1PY -0.00192 0.00274 0.00186 -0.00120 -0.00089 42 1PZ 0.00216 -0.00155 0.00055 0.00194 0.00225 43 16 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 44 1PX -0.00071 -0.00082 -0.00554 0.00312 0.00134 45 1PY 0.00202 0.00047 0.00330 -0.00052 0.00201 46 1PZ 0.00312 -0.00187 0.00284 -0.00279 -0.00076 47 1D 0 -0.00270 0.00609 -0.00304 0.00560 0.00052 48 1D+1 -0.00046 0.00088 0.00981 -0.00727 -0.00201 49 1D-1 -0.00659 0.00380 -0.00090 0.00007 -0.00424 50 1D+2 -0.00355 0.00543 -0.00174 0.00372 -0.00005 51 1D-2 -0.00344 0.00138 0.00283 -0.00504 0.00040 52 17 O 1S -0.00004 0.00013 0.00055 -0.00037 0.00031 53 1PX 0.00106 -0.00001 0.00072 0.00009 -0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00070 -0.00064 55 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 56 18 H 1S -0.27720 0.61616 0.03653 0.06148 -0.05320 57 19 H 1S -0.13484 0.07540 0.37077 -0.26070 -0.13488 51 52 53 54 55 V V V V V Eigenvalues -- 0.22268 0.23445 0.27925 0.28865 0.29455 1 1 C 1S -0.06592 0.06535 -0.00019 0.00035 -0.00022 2 1PX -0.23149 0.08301 -0.00006 0.00026 -0.00040 3 1PY 0.09711 0.01103 0.00031 -0.00036 -0.00001 4 1PZ -0.11680 0.04230 0.00020 0.00002 -0.00022 5 2 C 1S 0.33381 -0.08281 -0.00020 -0.00010 0.00103 6 1PX -0.06561 0.05638 -0.00080 0.00074 -0.00036 7 1PY -0.13564 -0.07493 -0.00075 0.00016 0.00070 8 1PZ -0.03140 0.02733 0.00008 0.00107 0.00105 9 3 C 1S 0.05847 -0.00865 0.00185 -0.00228 0.00055 10 1PX 0.08172 -0.18764 0.00114 -0.00323 0.00632 11 1PY 0.14055 0.10385 -0.00014 0.00303 0.00239 12 1PZ 0.04724 -0.10257 -0.00287 -0.00157 -0.00604 13 4 C 1S 0.00864 -0.08021 0.00222 -0.00203 -0.00025 14 1PX -0.12107 0.07239 -0.00174 -0.00092 -0.00183 15 1PY 0.11804 0.06425 0.00301 -0.00012 0.00067 16 1PZ -0.07143 0.04252 0.00464 0.00199 0.00197 17 5 C 1S -0.10997 0.05281 -0.00039 0.00039 -0.00040 18 1PX -0.10469 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00939 -0.06872 -0.00024 -0.00008 -0.00009 20 1PZ -0.05262 0.02223 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27181 0.00651 -0.00042 0.00034 0.00010 22 1PX 0.31708 -0.09459 -0.00005 0.00001 0.00018 23 1PY -0.04116 0.02371 -0.00024 0.00020 0.00008 24 1PZ 0.16104 -0.04826 0.00025 -0.00047 0.00007 25 7 H 1S -0.23138 -0.52599 -0.00038 -0.00585 0.00168 26 8 H 1S -0.06639 0.01778 0.00022 -0.00016 -0.00007 27 9 H 1S -0.31925 0.00629 -0.00024 0.00034 -0.00049 28 10 C 1S 0.05755 0.54523 0.00342 0.01734 -0.02035 29 1PX 0.04604 0.11431 0.00342 0.00928 -0.02672 30 1PY -0.21528 -0.16245 0.00309 0.00270 -0.01686 31 1PZ -0.01188 0.14773 0.00341 -0.01917 0.02452 32 11 C 1S 0.00420 -0.12368 0.00461 0.00459 0.00629 33 1PX 0.07208 -0.06164 0.01472 0.00534 0.00794 34 1PY -0.09856 -0.03994 0.00267 -0.00345 0.00084 35 1PZ 0.06967 -0.04411 -0.01289 -0.00482 -0.01078 36 12 H 1S 0.05421 0.02042 0.00025 0.00008 0.00037 37 13 H 1S 0.48280 -0.08789 0.00028 -0.00030 0.00004 38 14 H 1S -0.09809 0.16206 0.00251 -0.00299 -0.00073 39 15 O 1S -0.00088 -0.00092 0.06122 -0.00509 0.05252 40 1PX -0.00046 -0.00546 -0.02404 0.02908 0.06410 41 1PY 0.00085 -0.00382 -0.21588 0.02950 -0.13567 42 1PZ 0.00090 0.00725 -0.05355 -0.04856 0.02835 43 16 S 1S 0.00193 0.00281 -0.11294 0.00562 -0.07604 44 1PX -0.00204 0.00961 -0.01148 -0.01429 -0.04417 45 1PY 0.00180 0.00689 -0.00953 -0.00534 -0.05968 46 1PZ 0.00113 -0.00813 0.00562 0.03863 -0.01701 47 1D 0 -0.00183 -0.00034 0.23675 0.64278 0.67906 48 1D+1 0.00425 -0.01195 0.20089 0.37974 -0.48670 49 1D-1 -0.00350 -0.01590 0.33949 0.44456 -0.48261 50 1D+2 -0.00154 0.00145 -0.03645 -0.12885 0.08232 51 1D-2 0.00130 0.00414 0.81401 -0.46253 0.04764 52 17 O 1S 0.00029 0.00079 0.06247 -0.00406 0.04777 53 1PX 0.00026 -0.00577 -0.19152 0.04696 -0.10279 54 1PY -0.00083 -0.00426 -0.05401 0.02713 0.06272 55 1PZ -0.00097 0.00923 -0.11640 -0.06753 -0.05683 56 18 H 1S 0.09743 0.08824 -0.00018 -0.00037 -0.00107 57 19 H 1S 0.05745 -0.41637 -0.00569 -0.01262 0.00622 56 57 V V Eigenvalues -- 0.29990 0.33110 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00061 12 1PZ 0.00376 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S -0.00592 -0.00058 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00291 0.00139 29 1PX 0.00341 0.00028 30 1PY -0.01379 0.00131 31 1PZ 0.00654 -0.00044 32 11 C 1S 0.01042 0.00992 33 1PX 0.01692 0.01439 34 1PY -0.00527 -0.00403 35 1PZ -0.01609 -0.01949 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00113 0.00091 39 15 O 1S 0.01083 0.08303 40 1PX 0.06210 0.13167 41 1PY -0.00959 -0.15492 42 1PZ -0.12556 0.01927 43 16 S 1S -0.02173 0.01277 44 1PX -0.01509 0.15748 45 1PY -0.00401 -0.14639 46 1PZ -0.00786 0.03556 47 1D 0 -0.05256 0.05477 48 1D+1 -0.62874 0.35373 49 1D-1 0.63363 -0.14021 50 1D+2 0.38411 0.82893 51 1D-2 -0.09801 0.00068 52 17 O 1S 0.01614 -0.10328 53 1PX -0.09195 0.18475 54 1PY -0.01572 -0.14400 55 1PZ 0.11268 0.05077 56 18 H 1S -0.00145 0.00099 57 19 H 1S 0.00064 -0.00132 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05069 0.99898 3 1PY -0.03949 0.03977 1.00230 4 1PZ -0.02647 0.03620 0.02005 0.94545 5 2 C 1S 0.31378 0.43526 -0.14370 0.21752 1.11340 6 1PX -0.42428 -0.26105 0.19403 -0.57360 0.02416 7 1PY 0.16745 0.19650 0.04935 0.09491 -0.06220 8 1PZ -0.21153 -0.57226 0.09314 0.59751 0.00727 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00012 0.01926 -0.00604 -0.01978 -0.31096 11 1PY 0.00148 0.02117 0.00802 0.00462 -0.30244 12 1PZ 0.00280 -0.01191 -0.00269 0.04191 -0.17753 13 4 C 1S -0.02494 -0.00197 -0.01673 -0.01084 -0.01164 14 1PX 0.01486 -0.03115 0.02139 0.04748 -0.00045 15 1PY 0.00874 0.00781 -0.00796 0.01089 0.01700 16 1PZ 0.00858 0.05159 0.01305 -0.10887 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01575 -0.00692 -0.00478 19 1PY 0.01137 -0.00984 0.01812 -0.00654 0.01341 20 1PZ -0.00038 -0.01117 0.00798 0.02951 -0.00128 21 6 C 1S 0.26756 -0.08677 0.46767 -0.04202 0.00140 22 1PX 0.10458 0.11432 0.14798 -0.12920 -0.00897 23 1PY -0.46469 0.14735 -0.63385 0.06974 0.00441 24 1PZ 0.05184 -0.12801 0.07236 0.30391 -0.00269 25 7 H 1S 0.00471 0.00719 0.00016 -0.00020 -0.01888 26 8 H 1S 0.57050 -0.54102 -0.52131 -0.27325 -0.02009 27 9 H 1S -0.01507 -0.01200 -0.00209 -0.00473 0.56826 28 10 C 1S 0.02298 0.01816 -0.00851 0.03592 -0.02083 29 1PX -0.02794 -0.07584 0.01305 0.06654 0.02582 30 1PY 0.00285 -0.01102 -0.00092 0.03839 0.01990 31 1PZ -0.00742 0.06907 0.00326 -0.15989 0.00926 32 11 C 1S 0.00401 -0.00215 0.00040 0.00804 0.02066 33 1PX -0.00488 -0.01449 -0.00184 0.02812 -0.02436 34 1PY -0.00632 0.00585 -0.00329 -0.01558 -0.02181 35 1PZ -0.00155 0.01731 -0.00088 -0.03700 0.00126 36 12 H 1S 0.04822 -0.01135 0.07230 -0.00689 0.00789 37 13 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 38 14 H 1S -0.00227 -0.00462 -0.00288 0.00943 0.00351 39 15 O 1S -0.00009 0.00257 -0.00012 -0.00552 0.00119 40 1PX 0.00037 -0.01819 0.00037 0.03657 -0.00201 41 1PY 0.00026 0.00494 0.00005 -0.00949 0.00037 42 1PZ 0.00057 0.02760 -0.00036 -0.05299 -0.00026 43 16 S 1S 0.00022 0.01712 -0.00019 -0.03408 0.00229 44 1PX 0.00004 0.00156 0.00027 -0.00335 -0.00417 45 1PY 0.00011 -0.00445 0.00017 0.00994 -0.00259 46 1PZ -0.00124 -0.02137 0.00014 0.03766 0.00741 47 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 48 1D+1 0.00015 0.00251 -0.00011 -0.00445 -0.00131 49 1D-1 0.00011 0.00668 -0.00008 -0.01313 0.00013 50 1D+2 0.00008 0.00110 -0.00011 -0.00150 0.00031 51 1D-2 0.00009 0.00303 0.00011 -0.00631 0.00066 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00289 -0.00035 53 1PX -0.00071 0.00036 0.00026 -0.00364 0.00348 54 1PY -0.00003 -0.00191 -0.00009 0.00387 0.00086 55 1PZ 0.00076 0.01870 -0.00022 -0.03485 -0.00402 56 18 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 57 19 H 1S -0.00611 -0.00173 0.00145 -0.01837 0.04981 6 7 8 9 10 6 1PX 1.01337 7 1PY -0.01874 1.07767 8 1PZ -0.03327 -0.01063 1.05535 9 3 C 1S 0.31506 0.32562 0.17391 1.08877 10 1PX -0.19594 -0.32891 -0.27156 -0.01597 0.90551 11 1PY -0.32300 -0.22881 -0.17246 0.00353 -0.00242 12 1PZ -0.29113 -0.18927 0.19623 0.01261 0.04193 13 4 C 1S -0.01339 -0.02418 -0.00884 0.28287 -0.10795 14 1PX 0.00787 -0.01458 -0.00882 0.08595 0.12073 15 1PY 0.02286 0.03141 0.01559 -0.46569 0.15473 16 1PZ -0.01263 -0.01389 0.01899 0.06602 -0.14068 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07421 -0.00827 0.10984 -0.01651 0.00433 19 1PY -0.00323 0.00655 -0.00254 0.01339 0.00731 20 1PZ 0.10636 -0.00244 -0.23131 -0.00839 0.01058 21 6 C 1S 0.00531 -0.01281 0.00327 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02151 23 1PY -0.02326 0.01954 -0.01124 0.01253 -0.01528 24 1PZ 0.02075 0.00472 -0.02228 -0.01309 0.05548 25 7 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 26 8 H 1S 0.01659 -0.00986 0.00835 0.05056 -0.04829 27 9 H 1S 0.16812 -0.77522 0.08137 -0.01412 0.01811 28 10 C 1S -0.01760 0.00192 -0.00611 0.31392 0.45807 29 1PX 0.01282 0.02554 0.02983 -0.46216 -0.32982 30 1PY -0.00320 -0.00150 0.00606 0.16241 0.25817 31 1PZ 0.02528 0.01293 -0.02869 -0.15333 -0.43625 32 11 C 1S 0.02294 0.02402 0.00721 -0.01042 0.00722 33 1PX -0.00966 -0.02884 -0.04584 0.00585 0.02442 34 1PY -0.02819 -0.02098 0.00136 0.02078 -0.02997 35 1PZ -0.02126 0.00349 0.04756 -0.01173 -0.02953 36 12 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01218 37 13 H 1S -0.04685 0.01823 -0.02256 0.00660 -0.00546 38 14 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01396 39 15 O 1S -0.00261 0.00173 0.00891 -0.00248 -0.00521 40 1PX 0.00063 -0.00324 -0.00797 0.01265 0.04642 41 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 42 1PZ 0.00101 0.00172 -0.00127 -0.00824 -0.06192 43 16 S 1S -0.00203 0.00338 0.01259 -0.00580 -0.04063 44 1PX 0.00794 -0.00357 -0.02630 -0.01289 -0.03052 45 1PY 0.00870 -0.00361 -0.02653 0.00187 0.00688 46 1PZ -0.01210 0.00526 0.04277 0.00516 0.05129 47 1D 0 0.00094 0.00087 0.00065 -0.00471 -0.01821 48 1D+1 0.00231 -0.00101 -0.00761 0.00049 -0.00946 49 1D-1 -0.00011 0.00057 0.00110 -0.00155 -0.01666 50 1D+2 -0.00153 0.00008 0.00323 0.00374 0.00755 51 1D-2 -0.00222 0.00092 0.00687 -0.00161 -0.00641 52 17 O 1S -0.00004 -0.00055 -0.00142 0.00483 0.00963 53 1PX -0.00511 0.00368 0.02050 -0.01055 -0.00841 54 1PY -0.00448 0.00091 0.01109 0.00289 0.01431 55 1PZ 0.00503 -0.00268 -0.01918 -0.00465 -0.04999 56 18 H 1S -0.00885 -0.01159 -0.00470 0.05114 -0.01686 57 19 H 1S 0.05527 0.04035 0.00934 -0.00588 -0.02337 11 12 13 14 15 11 1PY 0.92935 12 1PZ 0.00571 0.87189 13 4 C 1S 0.46473 -0.02173 1.08698 14 1PX 0.13886 -0.12737 -0.01383 0.99506 15 1PY -0.61283 0.04395 -0.01132 -0.00746 0.97831 16 1PZ 0.09157 0.34315 0.01259 -0.04876 0.00804 17 5 C 1S -0.00963 -0.00363 0.27547 -0.39480 0.11896 18 1PX -0.02284 -0.00172 0.40864 -0.40584 0.16308 19 1PY 0.01664 0.00877 -0.14100 0.17534 0.03813 20 1PZ -0.00922 -0.01207 0.22385 -0.37807 0.08626 21 6 C 1S -0.00076 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00265 0.05822 -0.01680 0.00759 -0.01447 23 1PY -0.02151 -0.00842 -0.00539 0.01116 0.00448 24 1PZ -0.00702 -0.10299 -0.01016 0.02696 -0.01133 25 7 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 26 8 H 1S -0.04610 -0.02875 0.00585 -0.00546 -0.00080 27 9 H 1S 0.00345 0.01277 0.04010 0.01194 -0.05779 28 10 C 1S -0.14862 0.11808 -0.01347 -0.00572 0.01774 29 1PX 0.23863 -0.51908 0.01635 -0.00249 -0.03189 30 1PY 0.05944 -0.02929 -0.02584 0.00264 0.03148 31 1PZ 0.02542 0.54205 -0.00012 0.01906 -0.00559 32 11 C 1S -0.01085 -0.01442 0.31523 0.34703 0.33935 33 1PX 0.02209 -0.04414 -0.35061 -0.04584 -0.37981 34 1PY 0.01626 0.01851 -0.35377 -0.40486 -0.22697 35 1PZ -0.01710 0.05234 -0.11068 -0.36950 -0.07642 36 12 H 1S 0.05804 -0.00044 -0.01692 0.02678 0.00002 37 13 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01785 38 14 H 1S -0.01751 -0.02007 -0.01392 -0.01193 -0.02412 39 15 O 1S -0.00200 0.00704 -0.00130 -0.03018 0.00658 40 1PX 0.00575 -0.08110 0.00839 0.01027 -0.00014 41 1PY -0.00238 0.02263 0.00747 -0.00632 0.00745 42 1PZ -0.01370 0.12230 -0.00100 -0.02386 0.00517 43 16 S 1S -0.00689 0.08098 -0.00045 -0.00495 0.00349 44 1PX -0.00566 0.03288 0.00314 0.03336 0.00255 45 1PY 0.00482 -0.01013 0.00534 0.06314 -0.00591 46 1PZ 0.01121 -0.09950 -0.00280 -0.04862 0.00815 47 1D 0 -0.00204 0.02831 0.00031 -0.00072 0.00236 48 1D+1 -0.00228 0.01625 0.00028 0.00906 -0.00258 49 1D-1 -0.00355 0.03201 -0.00044 -0.01134 0.00197 50 1D+2 0.00022 -0.00270 -0.00299 -0.01283 -0.00140 51 1D-2 -0.00177 0.01132 0.00293 -0.00677 0.00463 52 17 O 1S 0.00105 -0.00947 0.00018 0.00233 -0.00203 53 1PX 0.00160 -0.00374 -0.00153 -0.02391 0.00526 54 1PY 0.00033 -0.02323 -0.00202 -0.02954 -0.00092 55 1PZ -0.01088 0.09545 0.00028 0.02535 -0.00129 56 18 H 1S 0.06802 0.00624 -0.01222 -0.01809 -0.00818 57 19 H 1S 0.01160 0.04286 -0.01459 0.00768 0.01758 16 17 18 19 20 16 1PZ 1.08216 17 5 C 1S -0.22027 1.10996 18 1PX -0.40150 -0.00841 0.96136 19 1PY 0.09701 0.06828 -0.01267 1.05513 20 1PZ 0.13217 -0.00674 0.00563 -0.00506 0.94334 21 6 C 1S 0.00454 0.31372 -0.31866 -0.35397 -0.16194 22 1PX 0.03159 0.33556 -0.03045 -0.32936 -0.46639 23 1PY 0.00796 0.33901 -0.32730 -0.22914 -0.16828 24 1PZ -0.03187 0.17323 -0.46868 -0.16632 0.64884 25 7 H 1S 0.00890 -0.00591 -0.00926 0.00446 -0.00347 26 8 H 1S -0.00375 0.03964 -0.03433 -0.03881 -0.01774 27 9 H 1S 0.01001 0.00865 0.00228 -0.00356 0.00045 28 10 C 1S -0.00493 0.01972 0.03068 -0.01138 0.00673 29 1PX 0.02560 -0.03156 -0.02785 0.01579 -0.05164 30 1PY 0.00480 0.01059 0.01931 -0.00364 -0.00581 31 1PZ -0.04577 -0.00117 -0.02719 0.00031 0.05054 32 11 C 1S 0.10122 -0.01892 -0.00664 -0.01133 -0.01187 33 1PX -0.46172 0.02094 0.02553 -0.00896 -0.01919 34 1PY -0.01857 -0.00711 0.00384 -0.00565 0.01954 35 1PZ 0.56390 0.01321 -0.00920 -0.00500 0.04313 36 12 H 1S 0.01404 0.56937 -0.14352 0.78269 -0.07484 37 13 H 1S -0.03538 -0.01779 0.00424 0.01425 0.00138 38 14 H 1S -0.00599 0.05164 0.06511 -0.01256 0.02044 39 15 O 1S 0.05914 0.00088 -0.00226 -0.00061 0.00890 40 1PX -0.02295 -0.00588 0.00891 0.00274 -0.03818 41 1PY 0.02025 -0.00018 -0.00364 0.00030 0.00696 42 1PZ 0.04772 0.00504 -0.01360 -0.00153 0.04360 43 16 S 1S 0.01327 0.00226 -0.00701 -0.00105 0.02188 44 1PX -0.05996 -0.00210 -0.00214 0.00129 -0.00411 45 1PY -0.10710 -0.00003 0.00342 0.00032 -0.00861 46 1PZ 0.09287 -0.00213 0.00707 0.00002 -0.01968 47 1D 0 0.00236 0.00044 -0.00316 -0.00005 0.00749 48 1D+1 -0.01886 0.00038 0.00043 -0.00013 0.00043 49 1D-1 0.01965 0.00065 -0.00301 -0.00029 0.00860 50 1D+2 0.01960 0.00112 -0.00079 -0.00045 0.00542 51 1D-2 0.01790 -0.00042 -0.00277 0.00022 0.00396 52 17 O 1S -0.00448 0.00037 0.00119 -0.00015 -0.00110 53 1PX 0.04478 -0.00055 -0.00366 0.00004 0.00594 54 1PY 0.05037 0.00028 -0.00055 -0.00028 0.00289 55 1PZ -0.04867 0.00137 -0.00592 -0.00021 0.01559 56 18 H 1S -0.01445 -0.01832 -0.01957 0.00815 -0.00378 57 19 H 1S -0.02795 0.00436 0.00361 -0.00290 0.00743 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06685 23 1PY 0.01325 -0.01782 0.98726 24 1PZ -0.03207 0.00197 -0.01006 1.06148 25 7 H 1S -0.00131 -0.00104 -0.00156 -0.00063 0.82330 26 8 H 1S -0.01998 -0.00605 0.02576 -0.00274 -0.00414 27 9 H 1S 0.04762 0.01755 -0.07091 0.00735 0.01838 28 10 C 1S 0.00416 0.00139 0.00036 0.00105 0.54951 29 1PX -0.00684 0.00450 0.00266 -0.01218 0.16727 30 1PY 0.00385 0.00327 -0.00125 -0.00159 -0.79241 31 1PZ -0.00304 -0.01423 0.00056 0.02277 -0.00489 32 11 C 1S 0.02354 0.01660 0.02233 0.02477 0.00983 33 1PX -0.02280 -0.06898 -0.02362 0.08822 0.01074 34 1PY -0.01522 0.00303 -0.01586 -0.04646 -0.00590 35 1PZ -0.00742 0.07024 -0.00564 -0.15373 -0.00547 36 12 H 1S -0.01842 -0.01466 -0.01098 -0.00789 0.00903 37 13 H 1S 0.57190 -0.68599 0.20645 -0.34817 -0.00016 38 14 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.00051 39 15 O 1S 0.00019 0.01034 0.00043 -0.02027 0.00502 40 1PX 0.00069 -0.00621 0.00025 0.01408 0.00717 41 1PY 0.00040 0.00354 0.00040 -0.00629 -0.01423 42 1PZ -0.00038 0.00664 -0.00011 -0.01519 -0.00060 43 16 S 1S -0.00020 0.00348 0.00037 -0.00738 0.00029 44 1PX 0.00012 -0.01494 -0.00020 0.03000 -0.00340 45 1PY 0.00004 -0.02063 -0.00066 0.04097 -0.01821 46 1PZ 0.00052 0.02221 0.00115 -0.04181 0.00551 47 1D 0 -0.00007 -0.00025 0.00009 0.00036 -0.00590 48 1D+1 -0.00014 -0.00416 -0.00026 0.00770 0.00116 49 1D-1 -0.00002 0.00333 0.00008 -0.00692 -0.00450 50 1D+2 -0.00009 0.00374 -0.00016 -0.00787 -0.00688 51 1D-2 0.00021 0.00367 0.00037 -0.00662 -0.00008 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00019 53 1PX -0.00010 0.01045 0.00067 -0.02032 0.00192 54 1PY -0.00008 0.01071 0.00007 -0.02149 0.00629 55 1PZ -0.00018 -0.01219 -0.00050 0.02309 -0.00008 56 18 H 1S 0.00406 0.00404 0.00159 0.00334 0.00396 57 19 H 1S -0.00204 -0.00702 0.00241 0.01098 0.01839 26 27 28 29 30 26 8 H 1S 0.85872 27 9 H 1S -0.01474 0.83941 28 10 C 1S -0.00759 -0.00999 1.12853 29 1PX 0.01229 0.01205 0.06683 1.08290 30 1PY -0.00104 -0.00585 -0.01289 0.03996 1.17447 31 1PZ 0.00396 -0.00369 -0.00976 -0.03889 0.00712 32 11 C 1S 0.00550 -0.00654 -0.02337 -0.01416 -0.02088 33 1PX -0.00661 0.00778 -0.03057 -0.09527 -0.04449 34 1PY -0.00398 0.00674 0.01840 0.03108 0.01605 35 1PZ 0.00052 -0.00233 0.02293 0.10859 0.04715 36 12 H 1S -0.01430 0.01116 -0.00775 0.01133 -0.00585 37 13 H 1S -0.01126 -0.01187 0.00514 -0.00773 0.00118 38 14 H 1S 0.00041 -0.00247 0.00304 -0.00265 0.01361 39 15 O 1S 0.00041 -0.00045 0.00576 0.01832 0.00154 40 1PX -0.00061 0.00116 0.01794 0.01103 0.00045 41 1PY 0.00003 -0.00016 0.01488 0.02991 0.02561 42 1PZ -0.00014 -0.00226 -0.03519 -0.03475 -0.02296 43 16 S 1S 0.00057 -0.00061 0.00963 0.04400 0.02681 44 1PX -0.00078 -0.00107 -0.06331 -0.09439 -0.06353 45 1PY -0.00089 0.00017 -0.04584 -0.09150 -0.02121 46 1PZ 0.00190 0.00151 0.09609 0.17309 0.09987 47 1D 0 0.00021 -0.00021 -0.00084 0.00669 0.00884 48 1D+1 -0.00030 -0.00025 -0.02119 -0.03375 -0.02328 49 1D-1 0.00008 -0.00053 -0.01117 -0.01286 -0.00346 50 1D+2 -0.00004 0.00000 0.00798 0.01002 0.01665 51 1D-2 0.00021 -0.00017 0.01161 0.02493 0.01049 52 17 O 1S -0.00019 0.00014 -0.00024 -0.00369 0.00191 53 1PX 0.00114 0.00025 0.02977 0.05039 0.02358 54 1PY 0.00021 0.00007 0.02016 0.02666 0.00496 55 1PZ -0.00103 -0.00146 -0.05177 -0.06764 -0.04615 56 18 H 1S -0.00081 0.00930 0.00842 0.00564 0.00553 57 19 H 1S 0.01036 0.00380 0.55013 0.45193 0.46134 31 32 33 34 35 31 1PZ 1.15750 32 11 C 1S 0.01115 1.13749 33 1PX 0.13518 0.02482 0.96647 34 1PY -0.05912 0.04822 -0.02248 1.06759 35 1PZ -0.22854 0.03905 0.13259 -0.06527 0.91766 36 12 H 1S 0.00075 -0.01189 0.00804 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 0.00744 0.00556 0.00347 38 14 H 1S 0.00393 0.55932 0.61344 -0.16681 0.49698 39 15 O 1S -0.03309 -0.00929 0.02941 -0.01447 -0.04736 40 1PX -0.01858 -0.03921 -0.11971 0.05405 0.16392 41 1PY -0.04544 0.02071 0.07001 -0.01284 -0.08648 42 1PZ 0.00751 0.02592 0.15464 -0.06282 -0.20561 43 16 S 1S -0.07135 0.01086 0.05904 -0.02218 -0.08668 44 1PX 0.18037 0.00328 0.00485 -0.00300 -0.00865 45 1PY 0.14914 0.02827 0.01468 -0.00230 -0.00491 46 1PZ -0.21188 -0.02220 -0.06383 0.02529 0.05773 47 1D 0 0.01039 0.00167 0.02178 -0.01061 -0.03032 48 1D+1 0.04192 0.00390 0.00343 -0.00066 0.00274 49 1D-1 0.00936 -0.00314 0.01663 -0.00768 -0.03185 50 1D+2 -0.02841 -0.00206 0.00994 -0.00414 -0.01051 51 1D-2 -0.04108 -0.00207 0.01254 -0.00754 -0.02400 52 17 O 1S -0.00690 0.00165 -0.00293 0.00131 0.00812 53 1PX -0.05406 -0.00516 0.00613 -0.00188 -0.01964 54 1PY -0.06215 -0.00990 -0.00809 0.00192 0.00763 55 1PZ 0.08038 0.00804 0.04009 -0.01702 -0.05010 56 18 H 1S 0.00088 0.55478 -0.11459 0.77329 -0.22041 57 19 H 1S 0.47577 0.00272 0.01560 -0.01665 -0.01261 36 37 38 39 40 36 12 H 1S 0.85667 37 13 H 1S -0.01429 0.84551 38 14 H 1S 0.00435 0.01087 0.85240 39 15 O 1S -0.00051 0.00020 -0.00457 1.88481 40 1PX -0.00018 -0.00140 0.00091 -0.08244 1.62255 41 1PY -0.00042 -0.00012 0.01002 0.21820 0.14135 42 1PZ -0.00091 0.00113 0.01232 -0.01626 0.05333 43 16 S 1S -0.00058 0.00056 0.00506 0.05191 0.13721 44 1PX 0.00020 -0.00063 0.00540 -0.10913 0.39237 45 1PY 0.00096 -0.00021 0.03017 0.32595 0.41307 46 1PZ -0.00094 -0.00068 -0.01892 0.03457 0.00044 47 1D 0 -0.00022 0.00006 0.00078 -0.06599 0.00851 48 1D+1 0.00020 0.00016 0.00524 0.00547 -0.04425 49 1D-1 -0.00035 0.00020 -0.00655 -0.01072 0.01406 50 1D+2 -0.00003 0.00031 -0.00332 -0.05019 -0.27376 51 1D-2 -0.00038 -0.00016 -0.00361 -0.09101 0.13310 52 17 O 1S 0.00015 0.00011 0.00240 0.04257 -0.06760 53 1PX -0.00049 -0.00014 -0.01061 -0.06496 0.06183 54 1PY -0.00002 0.00020 -0.00881 -0.07691 -0.26402 55 1PZ 0.00001 0.00037 0.01089 -0.05421 0.08059 56 18 H 1S 0.01977 -0.00373 -0.00802 0.00147 -0.00822 57 19 H 1S -0.00294 0.00082 0.04288 -0.00354 0.01255 41 42 43 44 45 41 1PY 1.50547 42 1PZ 0.01897 1.62600 43 16 S 1S -0.14133 0.03049 1.88048 44 1PX 0.29666 -0.02145 -0.14699 0.80211 45 1PY -0.57111 -0.04540 -0.16442 0.06077 0.82761 46 1PZ -0.13800 0.57905 -0.15670 0.03569 0.03404 47 1D 0 0.20346 0.00860 0.09424 -0.07399 -0.08243 48 1D+1 -0.01420 -0.15388 -0.02698 0.06189 0.01705 49 1D-1 0.01286 0.23792 0.03315 -0.02103 0.01224 50 1D+2 0.06491 -0.01048 -0.00498 0.07128 -0.06770 51 1D-2 0.35155 0.05036 0.15349 -0.05448 -0.06052 52 17 O 1S -0.07504 -0.04426 0.06716 0.32789 -0.10323 53 1PX 0.06702 0.16084 -0.14876 -0.46141 0.25036 54 1PY 0.10471 -0.05426 0.13390 0.38105 0.42811 55 1PZ 0.11878 -0.22090 -0.00652 -0.37135 0.08193 56 18 H 1S 0.00552 0.00529 0.00534 -0.00480 0.01379 57 19 H 1S 0.00382 -0.03785 0.00038 -0.00778 0.00677 46 47 48 49 50 46 1PZ 0.81826 47 1D 0 -0.02219 0.07277 48 1D+1 0.05472 -0.00431 0.05369 49 1D-1 0.01416 0.00919 -0.03957 0.04772 50 1D+2 0.01412 0.00043 0.01436 0.00166 0.09635 51 1D-2 -0.07141 0.11015 -0.02980 0.03317 0.00370 52 17 O 1S 0.11858 -0.05298 0.04547 -0.02384 0.04769 53 1PX -0.42618 0.12566 -0.17324 0.13325 -0.03596 54 1PY 0.15153 0.04245 0.07161 0.02721 0.27664 55 1PZ 0.46796 0.19183 0.16073 -0.09089 -0.09548 56 18 H 1S 0.00759 -0.00337 -0.00052 -0.00066 -0.00228 57 19 H 1S 0.06631 0.00876 -0.01164 -0.00952 0.00066 51 52 53 54 55 51 1D-2 0.20287 52 17 O 1S -0.08516 1.87489 53 1PX 0.30160 0.23090 1.49509 54 1PY 0.17020 -0.09843 0.12715 1.62536 55 1PZ 0.17809 0.07399 -0.02039 0.02685 1.63783 56 18 H 1S -0.00413 0.00079 0.00047 -0.00377 -0.00341 57 19 H 1S -0.00096 0.00002 0.00953 -0.00264 -0.02636 56 57 56 18 H 1S 0.85223 57 19 H 1S -0.00043 0.82142 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99898 3 1PY 0.00000 0.00000 1.00230 4 1PZ 0.00000 0.00000 0.00000 0.94545 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01337 7 1PY 0.00000 1.07767 8 1PZ 0.00000 0.00000 1.05535 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92935 12 1PZ 0.00000 0.87189 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99506 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97831 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08216 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96136 19 1PY 0.00000 0.00000 0.00000 1.05513 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94334 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06685 23 1PY 0.00000 0.00000 0.98726 24 1PZ 0.00000 0.00000 0.00000 1.06148 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82330 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85872 27 9 H 1S 0.00000 0.83941 28 10 C 1S 0.00000 0.00000 1.12853 29 1PX 0.00000 0.00000 0.00000 1.08290 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17447 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.15750 32 11 C 1S 0.00000 1.13749 33 1PX 0.00000 0.00000 0.96647 34 1PY 0.00000 0.00000 0.00000 1.06759 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91766 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85667 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85240 39 15 O 1S 0.00000 0.00000 0.00000 1.88481 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62255 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 16 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50547 42 1PZ 0.00000 1.62600 43 16 S 1S 0.00000 0.00000 1.88048 44 1PX 0.00000 0.00000 0.00000 0.80211 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82761 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.81826 47 1D 0 0.00000 0.07277 48 1D+1 0.00000 0.00000 0.05369 49 1D-1 0.00000 0.00000 0.00000 0.04772 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09635 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.20287 52 17 O 1S 0.00000 1.87489 53 1PX 0.00000 0.00000 1.49509 54 1PY 0.00000 0.00000 0.00000 1.62536 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63783 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85223 57 19 H 1S 0.00000 0.82142 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99898 3 1PY 1.00230 4 1PZ 0.94545 5 2 C 1S 1.11340 6 1PX 1.01337 7 1PY 1.07767 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92935 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99506 15 1PY 0.97831 16 1PZ 1.08216 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05513 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06685 23 1PY 0.98726 24 1PZ 1.06148 25 7 H 1S 0.82330 26 8 H 1S 0.85872 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08290 30 1PY 1.17447 31 1PZ 1.15750 32 11 C 1S 1.13749 33 1PX 0.96647 34 1PY 1.06759 35 1PZ 0.91766 36 12 H 1S 0.85667 37 13 H 1S 0.84551 38 14 H 1S 0.85240 39 15 O 1S 1.88481 40 1PX 1.62255 41 1PY 1.50547 42 1PZ 1.62600 43 16 S 1S 1.88048 44 1PX 0.80211 45 1PY 0.82761 46 1PZ 0.81826 47 1D 0 0.07277 48 1D+1 0.05369 49 1D-1 0.04772 50 1D+2 0.09635 51 1D-2 0.20287 52 17 O 1S 1.87489 53 1PX 1.49509 54 1PY 1.62536 55 1PZ 1.63783 56 18 H 1S 0.85223 57 19 H 1S 0.82142 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055105 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823300 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858724 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839409 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543412 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089222 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856673 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852396 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638832 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.801854 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633169 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852231 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821419 Mulliken atomic charges: 1 1 C -0.055105 2 C -0.259788 3 C 0.204484 4 C -0.142515 5 C -0.069793 6 C -0.221130 7 H 0.176700 8 H 0.141276 9 H 0.160591 10 C -0.543412 11 C -0.089222 12 H 0.143327 13 H 0.154487 14 H 0.147604 15 O -0.638832 16 S 1.198146 17 O -0.633169 18 H 0.147769 19 H 0.178581 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086171 2 C -0.099198 3 C 0.204484 4 C -0.142515 5 C 0.073534 6 C -0.066642 10 C -0.188131 11 C 0.206151 15 O -0.638832 16 S 1.198146 17 O -0.633169 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.118563 2 C -0.407783 3 C 0.488814 4 C -0.430012 5 C 0.039125 6 C -0.438924 7 H 0.227743 8 H 0.172900 9 H 0.183927 10 C -0.885544 11 C 0.039201 12 H 0.161265 13 H 0.201000 14 H 0.129450 15 O -0.536317 16 S 1.399857 17 O -0.835868 18 H 0.185758 19 H 0.186827 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.291464 2 C -0.223856 3 C 0.488814 4 C -0.430012 5 C 0.200389 6 C -0.237924 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.470974 11 C 0.354408 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.536317 16 S 1.399857 17 O -0.835868 18 H 0.000000 19 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8213 Y= 0.5591 Z= -0.3793 Tot= 2.9011 N-N= 3.373154811974D+02 E-N=-6.031476363855D+02 KE=-3.430472926910D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168731 -0.903640 2 O -1.101682 -1.079833 3 O -1.080570 -0.893087 4 O -1.018458 -1.014055 5 O -0.992438 -1.003330 6 O -0.905687 -0.908851 7 O -0.848912 -0.859793 8 O -0.775897 -0.777236 9 O -0.747667 -0.660485 10 O -0.716773 -0.679332 11 O -0.636863 -0.621376 12 O -0.613537 -0.579002 13 O -0.593762 -0.609632 14 O -0.561402 -0.453695 15 O -0.544890 -0.420907 16 O -0.540173 -0.425588 17 O -0.531525 -0.525528 18 O -0.518628 -0.427105 19 O -0.513118 -0.530811 20 O -0.496817 -0.469521 21 O -0.481664 -0.445770 22 O -0.457811 -0.442645 23 O -0.443660 -0.332497 24 O -0.436219 -0.436623 25 O -0.427612 -0.277546 26 O -0.401420 -0.384037 27 O -0.380398 -0.366200 28 O -0.343872 -0.288721 29 O -0.312837 -0.335518 30 V -0.038835 -0.289053 31 V -0.013105 -0.178011 32 V 0.022816 -0.163679 33 V 0.030636 -0.238898 34 V 0.040733 -0.195621 35 V 0.088663 -0.206008 36 V 0.100933 -0.068721 37 V 0.138635 -0.214491 38 V 0.140107 -0.210253 39 V 0.156054 -0.225798 40 V 0.165482 -0.197081 41 V 0.179580 -0.216192 42 V 0.185500 -0.207835 43 V 0.189858 -0.214366 44 V 0.203143 -0.217397 45 V 0.205689 -0.238999 46 V 0.209838 -0.244553 47 V 0.210876 -0.255914 48 V 0.212355 -0.238418 49 V 0.219690 -0.221987 50 V 0.221222 -0.212581 51 V 0.222680 -0.224494 52 V 0.234446 -0.256051 53 V 0.279252 -0.063804 54 V 0.288653 -0.119641 55 V 0.294547 -0.095714 56 V 0.299895 -0.102753 57 V 0.331098 -0.035822 Total kinetic energy from orbitals=-3.430472926910D+01 Exact polarizability: 159.943 -11.128 117.267 17.459 0.061 47.191 Approx polarizability: 127.235 -14.939 106.612 18.814 -1.833 37.928 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 --- -351.3627 -1.9708 -1.1497 -0.4821 0.0443 0.3953 Low frequencies --- 0.9912 66.0897 95.9958 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -351.3627 66.0897 95.9958 Red. masses -- 7.2533 7.5121 5.8511 Frc consts -- 0.5276 0.0193 0.0318 IR Inten -- 33.3349 3.0352 0.9153 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 16 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7751 158.3282 218.2934 Red. masses -- 4.9976 13.1319 5.5510 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9366 6.9589 38.7798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 0.04 -0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 -0.12 0.04 0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 -0.11 0.06 0.00 -0.12 0.06 0.13 15 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 -0.04 -0.13 0.09 16 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 0.01 -0.13 -0.06 17 8 0.03 0.25 0.04 0.47 0.23 -0.49 0.04 0.00 0.08 18 1 0.11 -0.08 0.17 -0.04 0.01 -0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2784 291.7280 303.9818 Red. masses -- 3.7023 10.5623 10.8770 Frc consts -- 0.1249 0.5296 0.5922 IR Inten -- 8.2756 42.1688 109.5991 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 8 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 11 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 12 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 13 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 14 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 15 8 0.05 0.03 -0.01 0.27 0.00 0.39 0.46 0.19 -0.20 16 16 0.08 0.04 -0.04 -0.08 -0.16 -0.29 -0.25 -0.13 0.21 17 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 348.0477 419.6399 436.5474 Red. masses -- 2.7373 2.6537 2.5806 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.5893 4.4521 8.3285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.08 -0.06 15 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2597 489.3884 558.2095 Red. masses -- 2.8235 4.8022 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6050 0.5106 1.3798 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 16 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.4646 712.6637 747.5101 Red. masses -- 1.4122 1.7409 1.1259 Frc consts -- 0.4164 0.5209 0.3707 IR Inten -- 21.3992 0.6435 7.5673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 5 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.09 0.01 0.14 0.05 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7876 822.3763 855.4613 Red. masses -- 1.2855 5.2299 2.8849 Frc consts -- 0.5016 2.0840 1.2439 IR Inten -- 51.7141 5.3851 28.5526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 16 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.3986 897.8466 945.4749 Red. masses -- 4.4420 1.6023 1.5384 Frc consts -- 2.0889 0.7610 0.8102 IR Inten -- 84.2793 16.5180 6.3023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.10 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 16 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 17 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 -0.06 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6443 962.5834 985.6948 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8310 0.8256 0.9627 IR Inten -- 3.0074 1.4720 3.7764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5625 1057.9862 1106.3595 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8354 1.2930 IR Inten -- 122.5155 19.8522 4.0117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9188 1178.5762 1194.4454 Red. masses -- 1.3698 11.5703 1.0587 Frc consts -- 1.0990 9.4691 0.8899 IR Inten -- 11.9548 266.7278 1.8160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.26 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.01 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4396 1301.9141 1322.5876 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0059 27.1127 23.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6745 1382.1714 1448.0868 Red. masses -- 1.9048 1.9546 6.5215 Frc consts -- 2.0748 2.2000 8.0572 IR Inten -- 7.1995 14.5204 16.7592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.08 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.7469 1651.1144 1658.8173 Red. masses -- 8.3366 9.6260 9.8552 Frc consts -- 12.1494 15.4614 15.9776 IR Inten -- 140.3413 98.4463 18.0217 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.06 0.08 0.06 -0.02 0.03 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2731 2707.7536 2709.9198 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6754 34.8133 63.6335 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 0.03 0.07 0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8960 2746.8354 2756.4922 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5748 50.2009 71.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2120 2765.5615 2776.0069 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7462 4.8426 4.7895 IR Inten -- 225.1613 209.4604 112.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.414962612.146873048.68420 X 0.99981 0.00228 0.01923 Y -0.00237 0.99999 0.00492 Z -0.01922 -0.00496 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09651 0.03316 0.02841 Rotational constants (GHZ): 2.01104 0.69090 0.59197 1 imaginary frequencies ignored. Zero-point vibrational energy 346299.9 (Joules/Mol) 82.76766 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.09 138.12 155.06 227.80 314.08 (Kelvin) 344.27 419.73 437.36 500.76 603.77 628.09 644.94 704.12 803.14 1017.88 1025.36 1075.50 1170.86 1183.21 1230.82 1285.40 1291.80 1360.33 1374.96 1384.94 1418.19 1497.14 1522.20 1591.80 1678.93 1695.71 1718.54 1829.32 1873.16 1902.91 1956.27 1988.63 2083.47 2262.83 2375.58 2386.67 2495.23 3895.85 3898.97 3947.85 3952.08 3965.97 3972.76 3979.02 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.868 Vibration 1 0.597 1.970 4.267 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857575D-44 -44.066728 -101.467391 Total V=0 0.400236D+17 16.602316 38.228245 Vib (Bot) 0.104679D-57 -57.980140 -133.504207 Vib (Bot) 1 0.312226D+01 0.494469 1.138557 Vib (Bot) 2 0.213951D+01 0.330313 0.760575 Vib (Bot) 3 0.190125D+01 0.279040 0.642513 Vib (Bot) 4 0.127753D+01 0.106371 0.244929 Vib (Bot) 5 0.906783D+00 -0.042496 -0.097852 Vib (Bot) 6 0.819736D+00 -0.086326 -0.198772 Vib (Bot) 7 0.654900D+00 -0.183825 -0.423272 Vib (Bot) 8 0.624210D+00 -0.204669 -0.471268 Vib (Bot) 9 0.530769D+00 -0.275094 -0.633428 Vib (Bot) 10 0.418544D+00 -0.378259 -0.870973 Vib (Bot) 11 0.397082D+00 -0.401120 -0.923612 Vib (Bot) 12 0.383102D+00 -0.416685 -0.959454 Vib (Bot) 13 0.338983D+00 -0.469822 -1.081805 Vib (Bot) 14 0.278916D+00 -0.554527 -1.276846 Vib (V=0) 0.488544D+03 2.688904 6.191429 Vib (V=0) 1 0.366204D+01 0.563723 1.298020 Vib (V=0) 2 0.269715D+01 0.430906 0.992197 Vib (V=0) 3 0.246590D+01 0.391975 0.902557 Vib (V=0) 4 0.187189D+01 0.272280 0.626949 Vib (V=0) 5 0.153550D+01 0.186249 0.428855 Vib (V=0) 6 0.146019D+01 0.164410 0.378568 Vib (V=0) 7 0.132395D+01 0.121872 0.280620 Vib (V=0) 8 0.129977D+01 0.113868 0.262190 Vib (V=0) 9 0.122919D+01 0.089618 0.206354 Vib (V=0) 10 0.115206D+01 0.061474 0.141549 Vib (V=0) 11 0.113849D+01 0.056331 0.129706 Vib (V=0) 12 0.112989D+01 0.053038 0.122124 Vib (V=0) 13 0.110408D+01 0.043000 0.099010 Vib (V=0) 14 0.107253D+01 0.030411 0.070023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956969D+06 5.980898 13.771527 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000921 0.000000980 0.000000604 2 6 -0.000000160 0.000001320 -0.000000374 3 6 -0.000001413 0.000000555 -0.000000134 4 6 -0.000001216 -0.000003819 0.000002258 5 6 -0.000000968 -0.000001795 0.000000105 6 6 -0.000000042 -0.000001342 0.000000025 7 1 -0.000004393 -0.000004014 0.000002495 8 1 -0.000000006 0.000000029 0.000000013 9 1 -0.000000098 0.000000178 -0.000000033 10 6 -0.000006345 -0.000003067 0.000004743 11 6 0.000002335 0.000009577 -0.000000850 12 1 0.000000049 -0.000000185 -0.000000193 13 1 0.000000112 -0.000000203 0.000000059 14 1 0.000003380 -0.000000683 -0.000004371 15 8 -0.000009524 0.000009438 0.000001563 16 16 0.000016579 -0.000003248 -0.000013958 17 8 0.000001623 0.000000228 0.000004068 18 1 0.000000001 -0.000002929 0.000002990 19 1 -0.000000835 -0.000001020 0.000000988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016579 RMS 0.000004143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011755 RMS 0.000002071 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01688 0.00133 0.00525 0.00729 0.00833 Eigenvalues --- 0.01037 0.01064 0.01336 0.01480 0.01600 Eigenvalues --- 0.01711 0.01930 0.02017 0.02207 0.02307 Eigenvalues --- 0.02690 0.02761 0.02913 0.02978 0.03351 Eigenvalues --- 0.03878 0.05603 0.06319 0.07139 0.08869 Eigenvalues --- 0.10063 0.10397 0.10959 0.11043 0.11149 Eigenvalues --- 0.11447 0.14818 0.15300 0.20615 0.22210 Eigenvalues --- 0.22955 0.25695 0.26188 0.26971 0.27475 Eigenvalues --- 0.28031 0.30278 0.35413 0.39137 0.41313 Eigenvalues --- 0.44034 0.51131 0.52233 0.59691 0.63638 Eigenvalues --- 0.70415 Eigenvectors required to have negative eigenvalues: R15 R18 R22 R10 D31 1 0.48927 0.47285 0.35305 0.28513 0.24206 D24 D21 D33 R20 R24 1 -0.23059 -0.20517 0.18801 0.14103 0.12354 Angle between quadratic step and forces= 71.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024644 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73634 0.00000 0.00000 -0.00001 -0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75786 0.00000 0.00000 -0.00001 -0.00001 2.75785 R7 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58991 0.00000 0.00000 0.00002 0.00002 2.58993 R10 4.91931 0.00000 0.00000 -0.00024 -0.00024 4.91906 R11 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R12 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R13 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 4.43882 0.00001 0.00000 0.00039 0.00039 4.43921 R16 2.05050 0.00000 0.00000 -0.00002 -0.00002 2.05049 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 3.92632 0.00000 0.00000 -0.00029 -0.00029 3.92602 R19 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R20 4.17135 0.00000 0.00000 -0.00023 -0.00023 4.17112 R21 2.74749 0.00001 0.00000 0.00004 0.00004 2.74753 R22 4.70571 0.00000 0.00000 -0.00017 -0.00017 4.70554 R23 2.69826 0.00000 0.00000 0.00001 0.00001 2.69828 R24 4.76528 0.00000 0.00000 0.00015 0.00015 4.76542 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05330 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00001 0.00001 2.12249 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10306 0.00000 0.00000 -0.00003 -0.00003 2.10303 A9 2.12248 0.00000 0.00000 0.00004 0.00004 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11014 0.00000 0.00000 0.00001 0.00001 2.11016 A12 1.56126 0.00000 0.00000 0.00003 0.00003 1.56129 A13 2.10300 0.00000 0.00000 -0.00002 -0.00002 2.10299 A14 2.14925 0.00000 0.00000 -0.00002 -0.00002 2.14923 A15 2.12386 0.00000 0.00000 0.00001 0.00001 2.12387 A16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A17 2.11725 0.00000 0.00000 -0.00001 -0.00001 2.11725 A18 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A19 2.05842 0.00000 0.00000 0.00000 0.00000 2.05843 A20 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A21 2.12642 0.00000 0.00000 -0.00004 -0.00004 2.12638 A22 1.71900 0.00000 0.00000 0.00002 0.00002 1.71902 A23 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A24 1.81112 0.00000 0.00000 0.00010 0.00010 1.81122 A25 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A26 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A27 2.13122 0.00000 0.00000 0.00000 0.00000 2.13122 A28 1.97824 0.00000 0.00000 -0.00001 -0.00001 1.97823 A29 0.92309 0.00000 0.00000 0.00006 0.00006 0.92315 A30 1.77827 0.00000 0.00000 0.00021 0.00021 1.77848 A31 0.87146 0.00000 0.00000 0.00004 0.00004 0.87150 A32 2.12822 0.00000 0.00000 0.00001 0.00001 2.12823 A33 1.87649 0.00000 0.00000 -0.00025 -0.00025 1.87624 A34 0.78290 0.00000 0.00000 0.00003 0.00003 0.78293 A35 2.57247 0.00000 0.00000 0.00001 0.00001 2.57248 A36 1.68590 0.00000 0.00000 -0.00002 -0.00002 1.68587 A37 1.73570 0.00000 0.00000 -0.00010 -0.00010 1.73560 A38 2.24707 0.00000 0.00000 -0.00011 -0.00011 2.24697 A39 1.54360 0.00000 0.00000 0.00021 0.00021 1.54381 A40 1.50098 0.00000 0.00000 -0.00033 -0.00033 1.50065 D1 0.02011 0.00000 0.00000 0.00002 0.00002 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12235 0.00000 0.00000 0.00001 0.00001 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00489 0.00000 0.00000 0.00005 0.00005 -0.00484 D6 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D7 3.13754 0.00000 0.00000 0.00005 0.00005 3.13759 D8 -0.00598 0.00000 0.00000 0.00004 0.00004 -0.00595 D9 -0.00993 0.00000 0.00000 -0.00011 -0.00011 -0.01004 D10 -3.02965 0.00000 0.00000 -0.00017 -0.00017 -3.02983 D11 -3.13201 0.00000 0.00000 -0.00010 -0.00010 -3.13211 D12 0.13145 0.00000 0.00000 -0.00016 -0.00016 0.13130 D13 -0.01422 0.00000 0.00000 0.00015 0.00015 -0.01407 D14 -3.02267 0.00000 0.00000 0.00018 0.00018 -3.02249 D15 -2.24746 0.00000 0.00000 0.00015 0.00015 -2.24730 D16 3.00406 0.00000 0.00000 0.00020 0.00020 3.00427 D17 -0.00439 0.00000 0.00000 0.00024 0.00024 -0.00415 D18 0.77082 0.00000 0.00000 0.00021 0.00021 0.77104 D19 -0.03359 0.00000 0.00000 0.00001 0.00001 -0.03359 D20 1.92264 0.00000 0.00000 0.00013 0.00013 1.92277 D21 -2.77228 0.00000 0.00000 0.00002 0.00002 -2.77225 D22 -3.04824 0.00000 0.00000 -0.00006 -0.00006 -3.04830 D23 -1.09201 0.00000 0.00000 0.00007 0.00007 -1.09194 D24 0.49626 0.00000 0.00000 -0.00004 -0.00004 0.49622 D25 0.02962 0.00000 0.00000 -0.00009 -0.00009 0.02953 D26 -3.12314 0.00000 0.00000 -0.00008 -0.00008 -3.12322 D27 3.03864 0.00000 0.00000 -0.00012 -0.00012 3.03852 D28 -0.11412 0.00000 0.00000 -0.00011 -0.00011 -0.11423 D29 1.94370 0.00000 0.00000 -0.00007 -0.00007 1.94363 D30 -1.20906 0.00000 0.00000 -0.00005 -0.00005 -1.20912 D31 -0.39427 0.00000 0.00000 -0.00001 -0.00001 -0.39428 D32 2.90374 0.00000 0.00000 0.00007 0.00007 2.90380 D33 2.88357 0.00000 0.00000 0.00002 0.00002 2.88359 D34 -0.10161 0.00000 0.00000 0.00010 0.00010 -0.10151 D35 -1.75103 0.00000 0.00000 -0.00001 -0.00001 -1.75104 D36 0.04814 0.00000 0.00000 -0.00047 -0.00047 0.04766 D37 -2.76895 0.00000 0.00000 0.00000 0.00000 -2.76895 D38 2.37011 0.00000 0.00000 -0.00002 -0.00002 2.37009 D39 -2.11391 0.00000 0.00000 -0.00048 -0.00048 -2.11439 D40 1.35219 0.00000 0.00000 -0.00001 -0.00001 1.35218 D41 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D42 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D43 3.13282 0.00000 0.00000 -0.00002 -0.00002 3.13280 D44 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D45 0.88466 0.00000 0.00000 -0.00053 -0.00053 0.88413 D46 -3.10961 0.00000 0.00000 -0.00068 -0.00068 -3.11029 D47 3.08119 0.00000 0.00000 -0.00053 -0.00053 3.08066 D48 -0.91308 0.00000 0.00000 -0.00068 -0.00068 -0.91376 D49 -0.40411 0.00000 0.00000 0.00043 0.00043 -0.40368 D50 -2.28449 0.00000 0.00000 0.00062 0.00062 -2.28387 D51 -0.82524 0.00000 0.00000 0.00038 0.00038 -0.82486 D52 0.05909 0.00000 0.00000 0.00068 0.00068 0.05978 D53 -1.82129 0.00000 0.00000 0.00088 0.00088 -1.82042 D54 -0.36204 0.00000 0.00000 0.00063 0.00063 -0.36141 D55 0.54780 0.00000 0.00000 0.00054 0.00054 0.54834 D56 -1.33258 0.00000 0.00000 0.00073 0.00073 -1.33185 D57 0.12667 0.00000 0.00000 0.00048 0.00048 0.12715 D58 0.06577 0.00000 0.00000 0.00118 0.00118 0.06694 D59 -1.81461 0.00000 0.00000 0.00137 0.00137 -1.81325 D60 -0.35536 0.00000 0.00000 0.00112 0.00112 -0.35424 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001525 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.191475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(4,15) 2.6032 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,16) 2.3489 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R18 R(11,15) 2.0777 -DE/DX = 0.0 ! ! R19 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R20 R(14,15) 2.2074 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R22 R(15,18) 2.4902 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4279 -DE/DX = 0.0 ! ! R24 R(16,19) 2.5217 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8247 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.609 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.379 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5124 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4962 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6093 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1582 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9023 -DE/DX = 0.0 ! ! A12 A(3,4,15) 89.4535 -DE/DX = 0.0 ! ! A13 A(5,4,11) 120.4932 -DE/DX = 0.0 ! ! A14 A(5,4,15) 123.1429 -DE/DX = 0.0 ! ! A15 A(4,5,6) 121.688 -DE/DX = 0.0 ! ! A16 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A17 A(6,5,12) 121.3097 -DE/DX = 0.0 ! ! A18 A(1,6,5) 120.1834 -DE/DX = 0.0 ! ! A19 A(1,6,13) 117.9389 -DE/DX = 0.0 ! ! A20 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A21 A(3,10,7) 121.835 -DE/DX = 0.0 ! ! A22 A(3,10,16) 98.4917 -DE/DX = 0.0 ! ! A23 A(3,10,19) 122.992 -DE/DX = 0.0 ! ! A24 A(7,10,16) 103.7695 -DE/DX = 0.0 ! ! A25 A(7,10,19) 111.6104 -DE/DX = 0.0 ! ! A26 A(4,11,14) 124.0094 -DE/DX = 0.0 ! ! A27 A(4,11,18) 122.1099 -DE/DX = 0.0 ! ! A28 A(14,11,18) 113.3447 -DE/DX = 0.0 ! ! A29 A(4,15,14) 52.8889 -DE/DX = 0.0 ! ! A30 A(4,15,16) 101.8875 -DE/DX = 0.0 ! ! A31 A(4,15,18) 49.9311 -DE/DX = 0.0 ! ! A32 A(11,15,16) 121.9383 -DE/DX = 0.0 ! ! A33 A(14,15,16) 107.5151 -DE/DX = 0.0 ! ! A34 A(14,15,18) 44.8569 -DE/DX = 0.0 ! ! A35 A(16,15,18) 147.3915 -DE/DX = 0.0 ! ! A36 A(10,16,15) 96.5947 -DE/DX = 0.0 ! ! A37 A(10,16,17) 99.4483 -DE/DX = 0.0 ! ! A38 A(15,16,17) 128.7478 -DE/DX = 0.0 ! ! A39 A(15,16,19) 88.4416 -DE/DX = 0.0 ! ! A40 A(17,16,19) 85.9999 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9854 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8976 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2801 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6091 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.768 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3428 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5691 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5863 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.451 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5318 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8146 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1862 -DE/DX = 0.0 ! ! D15 D(2,3,4,15) -128.7697 -DE/DX = 0.0 ! ! D16 D(10,3,4,5) 172.12 -DE/DX = 0.0 ! ! D17 D(10,3,4,11) -0.2515 -DE/DX = 0.0 ! ! D18 D(10,3,4,15) 44.1649 -DE/DX = 0.0 ! ! D19 D(2,3,10,7) -1.9248 -DE/DX = 0.0 ! ! D20 D(2,3,10,16) 110.1591 -DE/DX = 0.0 ! ! D21 D(2,3,10,19) -158.8397 -DE/DX = 0.0 ! ! D22 D(4,3,10,7) -174.6513 -DE/DX = 0.0 ! ! D23 D(4,3,10,16) -62.5674 -DE/DX = 0.0 ! ! D24 D(4,3,10,19) 28.4338 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 1.6974 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -178.9429 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 174.1014 -DE/DX = 0.0 ! ! D28 D(11,4,5,12) -6.5388 -DE/DX = 0.0 ! ! D29 D(15,4,5,6) 111.366 -DE/DX = 0.0 ! ! D30 D(15,4,5,12) -69.2742 -DE/DX = 0.0 ! ! D31 D(3,4,11,14) -22.5898 -DE/DX = 0.0 ! ! D32 D(3,4,11,18) 166.3719 -DE/DX = 0.0 ! ! D33 D(5,4,11,14) 165.2164 -DE/DX = 0.0 ! ! D34 D(5,4,11,18) -5.8219 -DE/DX = 0.0 ! ! D35 D(3,4,15,14) -100.3269 -DE/DX = 0.0 ! ! D36 D(3,4,15,16) 2.758 -DE/DX = 0.0 ! ! D37 D(3,4,15,18) -158.6492 -DE/DX = 0.0 ! ! D38 D(5,4,15,14) 135.7971 -DE/DX = 0.0 ! ! D39 D(5,4,15,16) -121.1181 -DE/DX = 0.0 ! ! D40 D(5,4,15,18) 77.4747 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -1.1701 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 178.9452 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 179.4976 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -0.3872 -DE/DX = 0.0 ! ! D45 D(3,10,16,15) 50.6875 -DE/DX = 0.0 ! ! D46 D(3,10,16,17) -178.1675 -DE/DX = 0.0 ! ! D47 D(7,10,16,15) 176.5393 -DE/DX = 0.0 ! ! D48 D(7,10,16,17) -52.3158 -DE/DX = 0.0 ! ! D49 D(4,15,16,10) -23.1537 -DE/DX = 0.0 ! ! D50 D(4,15,16,17) -130.8917 -DE/DX = 0.0 ! ! D51 D(4,15,16,19) -47.2827 -DE/DX = 0.0 ! ! D52 D(11,15,16,10) 3.3856 -DE/DX = 0.0 ! ! D53 D(11,15,16,17) -104.3523 -DE/DX = 0.0 ! ! D54 D(11,15,16,19) -20.7433 -DE/DX = 0.0 ! ! D55 D(14,15,16,10) 31.3866 -DE/DX = 0.0 ! ! D56 D(14,15,16,17) -76.3513 -DE/DX = 0.0 ! ! D57 D(14,15,16,19) 7.2577 -DE/DX = 0.0 ! ! D58 D(18,15,16,10) 3.7682 -DE/DX = 0.0 ! ! D59 D(18,15,16,17) -103.9698 -DE/DX = 0.0 ! ! D60 D(18,15,16,19) -20.3607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-JIAHAOXU-PC|Freq|RPM6|ZDO|C8H8O2S1|JIAHAO XU|09-Feb-2018|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Ca rd Required||0,1|C,-2.7412169253,-1.0849788683,-0.4811831285|C,-1.5979 627764,-1.5393058781,0.0850035142|C,-0.5983405435,-0.6248086366,0.6320 705564|C,-0.8692840981,0.8059900836,0.5359048925|C,-2.1049753507,1.230 5395786,-0.1126871257|C,-3.0033963019,0.335163137,-0.5869447413|H,0.84 40215295,-2.1560907978,1.0741990426|H,-3.4942741181,-1.7689497465,-0.8 730268896|H,-1.3916344682,-2.6055027636,0.1694417102|C,0.607809766,-1. 0996079134,1.0812079007|C,0.0779032868,1.7276764489,0.8987439564|H,-2. 2799752957,2.3042667396,-0.1900074875|H,-3.9335113585,0.6481275559,-1. 0559506551|H,0.8973287884,1.5199961573,1.5771850616|O,1.4846973542,1.1 555136315,-0.5191651478|S,1.9805042412,-0.2086183036,-0.6038099313|O,3 .2404574824,-0.7295034391,-0.1795683922|H,-0.0094423242,2.7762689313,0 .6390949052|H,1.2341581124,-0.5546999167,1.7798929591||Version=IA32W-G 09RevC.01|State=1-A|HF=-0.0037278|RMSD=2.256e-009|RMSF=4.143e-006|Zero Point=0.1318987|Thermal=0.1421261|Dipole=-1.1049182,0.2469265,-0.14457 57|DipoleDeriv=-0.0303754,-0.2400817,-0.0443805,-0.1569111,0.4165858,- 0.0012643,-0.0218325,-0.1090894,-0.0305207,-0.5635763,0.339967,-0.0149 157,-0.1100771,-0.3278911,-0.0114804,-0.154005,0.196147,-0.3318809,0.9 141859,-0.3640535,0.0076465,0.1220805,0.3074809,0.1369649,0.2353086,-0 .1206716,0.2447763,-0.3917975,-0.419825,-0.0596383,-0.1092526,-0.64010 91,-0.1220863,-0.0166821,-0.2006223,-0.2581291,0.2418137,0.3491124,0.1 381012,0.0044907,-0.1476,0.0204754,0.1314231,0.1616932,0.0231609,-0.44 31466,-0.1814453,-0.0624329,-0.0578744,-0.5701475,-0.0751815,-0.083466 9,-0.0847876,-0.3034775,0.1597264,-0.058937,-0.0002895,-0.0623122,0.32 64686,-0.0690908,-0.0388575,0.011386,0.1970348,0.2320954,0.0629935,0.0 300546,0.1564888,0.1322153,0.055144,0.0559913,0.0260551,0.1543902,0.09 13366,-0.0185815,-0.032631,-0.0009285,0.3052862,-0.0278524,-0.0344726, -0.0126725,0.1551587,-1.4103338,0.391885,0.1356544,-0.133116,-0.486297 4,0.0795868,0.3090207,0.0270366,-0.7600012,0.2050818,0.4549897,-0.0357 075,0.0903683,-0.0378196,0.0839793,-0.2385901,-0.1500271,-0.0496603,0. 092149,-0.0543441,-0.0267011,-0.0636815,0.2716563,-0.0048688,-0.023811 3,-0.0238636,0.1199883,0.3145881,-0.0052021,0.0494906,-0.0910553,0.091 6251,-0.0356048,0.0759055,-0.0047214,0.1967856,0.1438766,0.0840581,0.0 723628,0.0021932,0.0565347,-0.001282,0.0506541,0.140529,0.1879387,-0.6 191453,-0.1573461,-0.1493332,-0.1222427,-0.5324007,0.3110163,0.0797235 ,0.1970982,-0.457405,2.1489615,-0.5021232,-0.2002632,0.218704,1.106868 1,-0.2777563,0.2744156,-0.1332615,0.9437417,-1.4265041,0.3849486,0.151 4175,0.2122369,-0.6479849,-0.1182979,-0.5262225,0.1522583,-0.4331137,0 .0975599,-0.001159,-0.0053308,0.0158054,0.3446599,0.030171,-0.0101397, -0.069726,0.1150531,0.243502,-0.0648098,0.0468852,0.0851401,0.030805,0 .0273895,-0.0643114,-0.0027645,0.2861737|Polar=159.4051655,-12.4624984 ,117.7190711,17.3132558,1.5082366,47.2766977|HyperPolar=253.3491482,24 6.5142313,-35.0922771,27.5065151,-425.7949511,4.1032746,45.3744883,174 .5795857,35.354099,-95.5915849|PG=C01 [X(C8H8O2S1)]|NImag=1||0.6419069 9,-0.08322442,0.58426214,0.25114008,-0.03337728,0.26637688,-0.38070269 ,0.09365778,-0.15960235,0.65706219,0.14532773,-0.12550405,0.07170921,- 0.08188503,0.55471831,-0.15791064,0.04464975,-0.13802691,0.26013896,-0 .02971282,0.26629106,-0.06132008,0.01305438,-0.03355510,-0.12919477,-0 .09196499,-0.03110570,0.67281742,-0.01531795,0.02071658,-0.00755314,-0 .08259977,-0.15465069,-0.04792149,-0.05951155,0.61760674,-0.03300581,0 .00638295,-0.01155550,-0.03613744,-0.05252378,-0.08943247,0.22035861,- 0.00185644,0.26124191,-0.01673511,0.01912978,-0.00602198,0.02167203,-0 .01367834,0.00696690,-0.09064376,0.05469755,-0.01217292,0.62037348,-0. 00590191,0.00209423,-0.00263414,-0.00987796,-0.03760598,-0.00396510,0. 00428173,-0.23465858,-0.00208722,0.07851570,0.66891418,-0.00659228,0.0 0875694,-0.00670933,0.00763168,-0.00912926,0.01043321,-0.01331827,0.01 937445,-0.07459344,0.21088265,0.02068759,0.24623456,0.02480664,-0.0481 8362,0.00852157,-0.02576590,-0.00263565,-0.01344349,0.00623495,0.03287 022,0.00130883,-0.19020484,0.06829378,-0.06843532,0.58472720,-0.012444 60,-0.06408115,-0.00773703,-0.00628235,-0.00764119,-0.00355634,0.03166 661,-0.02024095,0.01644711,0.07071774,-0.08093891,0.03839518,0.1240943 4,0.64600990,0.00947364,-0.02553549,0.01003757,-0.01282258,-0.00163722 ,-0.00732413,0.00097591,0.01436900,0.00517188,-0.06315218,0.04020438,- 0.09975044,0.23013993,0.06837633,0.25943219,-0.07739212,0.06476348,-0. 00397919,-0.00393328,0.03454745,-0.00464388,-0.01000902,-0.00375247,-0 .00326564,-0.05133481,-0.01561837,-0.02915911,-0.26338597,-0.21279178, -0.10778471,0.56813951,0.00812855,-0.25998533,0.00059715,0.06650556,-0 .02609851,0.03372369,-0.02347430,-0.01086428,-0.01102663,-0.03963704,0 .00130062,-0.01949626,-0.16288459,-0.26214915,-0.08646362,0.10600029,0 .66776762,-0.00488481,0.02874022,-0.06908016,-0.00461052,0.01674708,0. 00497005,-0.00298750,-0.00213884,-0.00541285,-0.03071459,-0.00767615,- 0.00866967,-0.10688355,-0.11218707,-0.11634811,0.22317401,0.06434072,0 .24975042,-0.00006491,0.00054658,-0.00000031,-0.00150149,0.00042210,0. 00112406,-0.01435359,0.03180731,-0.00506452,-0.00177796,-0.00039741,-0 .00383994,0.00028250,0.00056402,0.00022627,-0.00020057,-0.00037158,0.0 0001413,0.05561534,0.00004170,-0.00071837,0.00001203,-0.00046892,-0.00 027486,0.00016898,0.01871658,-0.01800266,0.00503636,0.00186294,0.00036 949,-0.00062998,-0.00034937,-0.00010201,-0.00012203,0.00003961,0.00032 262,0.00006055,-0.05505935,0.25751784,0.00005306,-0.00017594,-0.000013 27,0.00049083,0.00043326,-0.00273420,-0.00536155,0.00897639,0.00372636 ,-0.00176451,0.00161215,0.00472539,-0.00019624,-0.00008383,-0.00027000 ,0.00016957,0.00014331,-0.00010344,0.00835352,0.00078998,0.03008601,-0 .12393697,-0.07999948,-0.04212932,-0.03171235,-0.01190139,-0.01935010, -0.00069608,0.00036500,-0.00450559,0.00019303,0.00055077,0.00024142,0. 00017649,0.00078703,-0.00099502,0.00403336,-0.00405196,-0.00164969,0.0 0003320,0.00009403,-0.00011528,0.15272663,-0.08024016,-0.10670208,-0.0 4159396,0.00127953,0.00675284,0.00069022,0.00038476,-0.00107954,-0.000 04404,0.00019094,0.00047119,0.00018031,0.00093740,-0.00284496,0.000389 97,-0.01685903,-0.03470376,-0.00929491,-0.00007996,0.00016037,0.000000 42,0.09370644,0.13808253,-0.04209520,-0.04136434,-0.06522822,-0.019052 97,-0.00598750,-0.00344015,-0.00480577,0.00011881,0.00609965,0.0001548 5,-0.00002739,-0.00001764,-0.00088093,0.00038493,0.00166681,-0.0019289 9,-0.00295969,0.00616781,-0.00016374,0.00000805,0.00025084,0.06683347, 0.04932746,0.05800877,-0.01227958,0.02912083,-0.00866640,-0.04184286,0 .03350189,0.00018299,0.00239302,-0.02073961,-0.00286561,-0.00115897,-0 .00078520,-0.00166032,0.00002397,-0.00015148,-0.00001456,-0.00058966,0 .00069991,-0.00424535,-0.00076300,-0.00023225,-0.00053377,-0.00095917, 0.00055280,0.00072299,0.05707299,0.01726382,-0.02038833,0.00818845,0.0 3361864,-0.21161354,0.01394460,-0.00936421,-0.03078262,-0.00570520,-0. 00077065,-0.00061520,-0.00068205,-0.00079376,0.00036442,-0.00033499,0. 00116695,0.00078465,0.00044556,-0.00037311,0.00045466,-0.00010799,0.00 042653,0.00081936,0.00026179,-0.04115651,0.26296783,-0.00886767,0.0139 8017,0.00178753,0.00040468,0.01399130,-0.04051960,-0.00326709,-0.01105 300,0.00508870,-0.00130361,-0.00113542,0.00101554,-0.00026706,0.000008 72,-0.00010489,-0.00413002,0.00045055,0.00572729,-0.00050983,-0.000133 40,0.00023967,0.00069884,0.00033661,-0.00197799,0.01668582,-0.01607362 ,0.03056535,0.01233892,-0.02005989,0.00505976,-0.06565085,-0.01396218, -0.03817240,-0.32997016,0.09837262,-0.10457109,0.01219864,0.07340437,0 .00527273,-0.01350127,-0.00186463,-0.00922246,0.00397297,0.01818143,0. 00182583,-0.04239310,0.03989654,-0.00055324,0.00013900,0.00085901,0.00 046973,-0.00167324,-0.00009675,-0.00001756,0.52759158,-0.00179942,-0.0 0268678,-0.00099112,-0.01362274,0.00870041,-0.00501227,0.13537059,-0.1 1967612,0.04583173,0.03373914,-0.02612541,0.01303757,-0.00182928,-0.00 316371,-0.00068506,0.00122085,0.00134012,0.00067002,0.03696552,-0.2175 3162,-0.00254166,-0.00008834,0.00030471,-0.00011700,-0.00060491,-0.000 97293,-0.00044095,-0.13810957,0.46307883,-0.00281419,0.00100439,0.0000 9382,-0.02297122,-0.00084597,-0.00020777,-0.14866689,0.05731563,-0.113 06245,-0.01200268,-0.00212059,0.00236324,0.00179002,0.00032484,0.00347 233,-0.00067347,-0.00282397,-0.00004486,0.00109753,-0.00207117,-0.0349 3747,0.00008783,0.00015059,-0.00069837,-0.00015851,-0.00016938,-0.0010 2183,0.25202795,0.01044258,0.25096956,0.00885433,-0.01335785,0.0040492 6,-0.01081639,-0.00273357,-0.00849795,0.03977456,-0.05106372,0.0164830 9,-0.22213567,-0.14258794,-0.06611801,-0.06452023,-0.01751153,-0.03595 565,0.00398554,0.02003877,0.00153984,0.00103672,-0.00041960,-0.0015253 3,-0.00033590,-0.00022437,0.00013635,0.00001805,-0.00014957,0.00020614 ,-0.04521685,-0.00037210,0.01407359,0.42033770,0.00366911,-0.00548557, 0.00158279,-0.00366739,-0.00450507,-0.00307340,-0.00828508,-0.05572545 ,-0.00276464,-0.19217917,-0.24775129,-0.06897258,-0.01824035,0.0044000 3,-0.01164240,0.00392625,0.00777784,0.00204256,-0.00011414,-0.00005315 ,-0.00014049,-0.00010582,-0.00001191,0.00007424,-0.00050973,-0.0004412 9,-0.00015783,-0.00944422,-0.00727538,0.00069906,0.16492197,0.57067786 ,-0.00212132,0.00403957,-0.00087840,0.00246489,0.00117552,0.00433023,- 0.01050300,0.00555153,0.00139324,-0.09984132,-0.09666633,-0.09445354,- 0.01764594,-0.00839643,-0.00381153,-0.00372827,-0.00324218,-0.00011735 ,-0.00028269,0.00031763,0.00060263,0.00016897,0.00002053,-0.00031170,0 .00013436,0.00030806,-0.00014308,0.01454196,0.00303188,-0.00714654,0.2 2338844,0.02549591,0.24862218,0.00011899,-0.00086598,-0.00416353,0.000 41989,0.00007097,0.00026050,-0.00206305,-0.00022958,-0.00223999,-0.011 69726,0.02639366,-0.00928968,-0.04011472,0.02967835,0.00156745,0.00188 612,-0.02176077,-0.00275715,-0.00006386,0.00005360,-0.00008383,0.00001 360,-0.00032581,0.00028010,-0.00019867,0.00007219,0.00037915,0.0000397 2,0.00068222,0.00012710,-0.00160972,0.00086849,-0.00072828,0.05435166, -0.00099489,-0.00195002,-0.00067032,-0.00083591,0.00040516,-0.00042006 ,0.00123934,0.00086421,0.00066993,0.01376270,-0.01593313,0.00697334,0. 02898854,-0.21248161,0.01284183,-0.00830251,-0.03554611,-0.00488824,0. 00008149,-0.00006146,0.00000845,0.00000206,-0.00032459,0.00002038,-0.0 0000348,-0.00022775,0.00000688,-0.00060439,-0.00028184,-0.00003962,0.0 0090667,0.00038088,-0.00006836,-0.03336797,0.26453253,-0.00395157,-0.0 0087448,0.00605510,0.00002447,-0.00009750,-0.00004158,-0.00210744,0.00 047595,0.00095153,-0.00977032,0.01261618,0.00160415,0.00181765,0.01318 365,-0.04125480,-0.00259287,-0.01147442,0.00512081,-0.00015388,-0.0000 3396,0.00016661,0.00028744,-0.00016857,-0.00040828,0.00036643,0.000052 68,-0.00073393,0.00030347,0.00032712,-0.00019195,-0.00057879,0.0007951 3,-0.00062931,0.01593664,-0.01423115,0.03092769,-0.00778017,0.01399199 ,-0.00693127,0.00072653,0.00014661,-0.00053360,-0.00014244,0.00005133, -0.00005568,0.00119296,-0.00089382,-0.00342859,-0.03105317,-0.00489817 ,-0.01859331,-0.17129220,0.04593712,-0.06580366,0.00000307,0.00006426, -0.00004398,0.00056200,-0.00003864,0.00034838,-0.00008716,0.00011326,0 .00009692,0.00022579,-0.00019811,0.00017921,-0.00057044,-0.00016524,0. 00016000,-0.00044768,-0.00076194,0.00092098,0.20864250,0.02624567,-0.0 2121382,0.01285602,0.00002975,-0.00314836,-0.00007895,0.00014181,-0.00 010444,0.00001369,-0.00138981,-0.00138797,-0.00073723,-0.01707619,0.00 439163,-0.00881792,0.04565811,-0.04943563,0.02316742,0.00000075,-0.000 04236,0.00000001,0.00050243,-0.00062543,0.00025587,0.00041868,-0.00014 142,0.00020029,-0.00023746,0.00010345,0.00003112,-0.00025320,0.0001452 9,-0.00035392,-0.00086387,0.00018750,-0.00039898,-0.05315754,0.0711636 5,-0.00670427,0.00656073,0.00306474,-0.00053683,-0.00001978,0.00148371 ,-0.00019848,0.00026582,0.00013166,-0.00343821,-0.00096469,0.00585820, -0.01898213,-0.00261578,-0.00439545,-0.06563613,0.02345092,-0.07390276 ,-0.00002295,0.00002276,0.00002894,0.00035603,-0.00002923,0.00005365,0 .00010878,0.00005081,-0.00022685,0.00044761,-0.00011203,-0.00030493,-0 .00028467,0.00013293,0.00007071,0.00093386,-0.00033257,-0.00179833,0.0 9388188,-0.02620050,0.07021378,-0.00004600,-0.00001391,-0.00018971,0.0 0002923,0.00030794,0.00006999,-0.00146028,0.00006059,0.00075128,-0.026 25884,-0.00799086,-0.01997915,0.00077295,-0.00137377,-0.00390099,-0.00 022170,-0.00007375,0.00014892,0.00010401,-0.00017672,-0.00012321,0.000 00221,-0.00001184,-0.00000823,0.00000934,-0.00004584,0.00005556,0.0001 7428,-0.00034438,-0.00056589,-0.13651887,0.02818373,-0.08863406,0.0000 4601,-0.00008051,0.00005056,-0.00028283,-0.00001049,0.00026188,0.16734 800,-0.00009648,0.00041538,0.00001894,0.00030215,0.00006599,0.00037886 ,-0.00124606,-0.00080022,-0.00130744,-0.01798551,0.00350724,-0.0114820 3,-0.00146875,-0.00138286,0.00073830,-0.00053030,-0.00002232,-0.000263 64,-0.00000815,0.00009759,0.00014603,-0.00001810,-0.00003156,-0.000035 86,0.00003077,0.00004381,-0.00002203,-0.00001891,-0.00186791,-0.000417 47,0.02817671,-0.04115269,0.02401833,0.00005100,-0.00006149,0.00000876 ,0.00006957,-0.00006781,-0.00011027,-0.02581284,0.05052144,0.00090015, -0.00167299,0.00065258,-0.00132255,-0.00033013,-0.00086239,0.00453521, -0.00433516,-0.00006272,-0.00968802,0.00527734,-0.00194907,-0.00527211 ,-0.00048931,0.00312926,0.00088037,0.00214337,0.00014591,0.00008310,-0 .00024765,-0.00007519,-0.00004983,-0.00004578,0.00001003,0.00002212,-0 .00008652,-0.00002802,-0.00500297,-0.00071007,0.00127044,-0.10071784,0 .02074546,-0.10596610,0.00005852,0.00012472,-0.00001222,0.00010222,0.0 0004460,-0.00050016,0.11329471,-0.02252373,0.12286954,-0.00544755,0.00 852412,-0.00250976,0.00787658,0.00206544,0.00527753,-0.02600320,0.0187 5231,-0.00912088,-0.03747882,-0.03674956,-0.00352757,0.01097254,0.0011 9166,0.00758725,-0.00339668,-0.01053512,-0.00187141,-0.00103259,0.0001 8315,0.00130384,0.00018613,0.00012529,-0.00005188,-0.00001260,0.000290 62,-0.00010778,0.03397530,0.00022009,-0.01143362,0.04239323,0.00681070 ,-0.01661192,0.00002896,-0.00026171,-0.00025019,0.00043472,-0.00011823 ,0.00002614,-0.00371027,0.00118752,0.00953942,0.07096972,0.00525015,-0 .00946712,0.00233875,-0.00913450,-0.00214269,-0.00579581,0.02504456,-0 .02074707,0.01168242,0.02421671,0.03217448,0.00904376,-0.01115954,-0.0 0067689,-0.00685959,0.00341237,0.01044414,0.00167606,0.00050371,0.0000 4328,-0.00112220,0.00018651,0.00028111,0.00026217,0.00002520,-0.000071 37,0.00002243,-0.03925339,-0.01137115,0.01948005,-0.04584928,-0.006616 29,0.02086501,-0.00006125,-0.00035369,0.00021485,-0.00019410,-0.000019 12,0.00003438,0.00159539,-0.00046226,-0.00723984,-0.11477755,0.3584535 6,0.00362945,-0.00613600,0.00160577,-0.00517273,-0.00131858,-0.0032413 8,0.01682277,-0.01318796,0.00534585,0.02606082,0.02605565,0.00687783,- 0.00906201,-0.00051665,-0.00524356,0.00273443,0.00735749,0.00159384,0. 00113504,-0.00021869,-0.00173049,-0.00003632,-0.00003539,0.00003051,0. 00005982,-0.00018675,-0.00007912,-0.02059369,0.00383599,0.01033261,-0. 02772816,-0.00603469,-0.00024849,0.00014802,0.00019929,-0.00001891,-0. 00028018,0.00013097,-0.00019775,0.00403047,-0.00217139,-0.01581901,0.0 0036294,-0.01210324,0.02649825,-0.00201968,0.00326353,-0.00095378,0.00 487794,0.00224544,0.00357326,-0.02947683,0.00582500,-0.00006443,-0.004 13527,-0.00652949,-0.00111013,0.00103199,0.00014421,0.00084697,0.00051 663,-0.00267716,0.00022201,0.00098451,-0.00421423,0.00223472,-0.000427 23,-0.00056112,-0.00028150,0.00004410,-0.00070319,0.00007909,0.0137064 1,0.00497989,-0.01055821,0.00275752,0.00514517,0.00208096,-0.00007615, 0.00053708,0.00006080,-0.00061338,0.00029033,-0.00030128,0.00089845,0. 00131527,0.00228516,-0.07634681,0.15839119,0.01422270,0.45320021,-0.00 557248,0.00989782,-0.00252739,0.01011188,0.00212073,0.00662977,-0.0319 0017,0.02024881,-0.01052386,-0.02077395,-0.02792199,-0.00710773,0.0103 0240,0.00065015,0.00621760,-0.00357772,-0.01034511,-0.00167114,-0.0048 1266,-0.00299585,0.00683452,-0.00021692,-0.00029689,-0.00031904,-0.000 24382,0.00024907,0.00002986,0.04468302,-0.00387883,-0.01851089,0.04036 234,-0.00166257,-0.01864469,0.00002565,0.00040149,-0.00032154,0.000249 18,0.00000567,-0.00003794,0.00139534,-0.00103369,0.00218736,0.09889034 ,-0.33288711,-0.00384440,-0.31286138,0.42610871,0.00285340,-0.00358065 ,0.00141494,-0.00502666,-0.00164745,-0.00422237,0.02542097,-0.01018838 ,0.00452783,0.00694264,0.01301663,0.00183484,-0.00289681,-0.00051862,- 0.00216865,0.00068054,0.00411467,0.00014875,0.00215011,0.00352996,-0.0 0160261,-0.00017588,-0.00005722,0.00009505,-0.00000927,-0.00006260,0.0 0028744,-0.02007438,-0.00112521,-0.00606866,-0.01356863,-0.00572506,0. 00661531,-0.00010280,0.00006248,0.00009667,-0.00005465,-0.00001717,0.0 0012688,0.00316614,-0.00252573,-0.00224262,0.01805829,-0.01973294,-0.0 2565124,0.09462148,-0.02695735,0.09698110,0.00071434,-0.00115224,0.000 24983,-0.00207366,-0.00102964,-0.00160687,0.00712613,-0.00272581,0.003 35325,-0.00031887,0.00320158,0.00126796,0.00017875,-0.00025014,-0.0000 8693,-0.00064049,0.00088812,-0.00036648,-0.00031606,0.00127037,-0.0003 9187,0.00026135,0.00035685,0.00021291,-0.00007984,0.00049303,0.0000318 1,-0.01787221,-0.00302060,0.00859942,-0.00269065,-0.00023005,0.0003090 2,0.00007092,-0.00033319,0.00001798,0.00044800,-0.00021746,0.00026432, -0.00045068,-0.00023199,-0.00075686,-0.00899775,-0.00242044,-0.0080716 9,-0.36645198,0.17703232,-0.11903539,0.39198225,-0.00013049,-0.0000346 0,-0.00006948,0.00021314,0.00046761,0.00039502,-0.00239855,0.00097320, -0.00115068,0.00055998,-0.00097444,-0.00032212,-0.00037722,0.00019295, -0.00018623,0.00042593,-0.00000237,0.00023056,0.00094467,-0.00091093,- 0.00039732,-0.00003113,-0.00008271,-0.00004303,0.00013455,-0.00028315, -0.00006011,0.00130095,0.00251893,-0.00146884,0.00156803,-0.00004141,- 0.00086267,-0.00002494,0.00001047,0.00001064,-0.00016481,0.00006783,-0 .00009612,-0.00048891,0.00015429,0.00023372,0.02404199,-0.01467717,0.0 0850161,0.14498529,-0.08024572,0.04938517,-0.17088478,0.09303833,0.000 28478,-0.00070091,0.00011229,-0.00076780,-0.00041945,-0.00030828,0.002 89425,-0.00090163,0.00101665,0.00069677,0.00133944,0.00085350,-0.00035 394,-0.00005964,-0.00010748,-0.00005632,0.00052246,-0.00000512,-0.0007 2566,0.00038929,-0.00053224,0.00015155,0.00016460,0.00006476,-0.000047 70,0.00019626,-0.00008260,-0.00041061,-0.00178578,0.00550581,-0.001223 34,0.00037717,0.00054992,0.00003913,-0.00015059,-0.00000531,0.00014994 ,-0.00007321,0.00005530,-0.00064663,0.00010862,-0.00068325,0.00019339, -0.00765053,0.00092835,-0.11732706,0.06340448,-0.05208371,0.11803616,- 0.05472749,0.04593570,0.00021214,-0.00034678,0.00018577,-0.00036970,-0 .00064991,0.00015948,0.00017228,-0.00073641,-0.00408482,0.00181817,-0. 02425153,0.00106540,-0.00184570,-0.00122931,0.00094093,0.00015128,0.00 047534,0.00009474,-0.00010617,-0.00001194,0.00022960,0.00001573,0.0000 1600,-0.00003295,-0.00001598,-0.00006652,-0.00016618,-0.00025569,0.000 28965,0.00033467,-0.03780945,0.01783443,-0.00136932,-0.00070187,-0.000 04522,-0.00041600,0.00006131,0.00000211,-0.00013154,-0.00090582,0.0159 6590,-0.00948367,-0.00154214,0.00154720,0.00008976,-0.00018615,0.00108 677,0.00054037,-0.00004850,-0.00012348,-0.00007183,0.04128896,0.000390 02,-0.00076988,0.00014856,-0.00026885,-0.00025155,-0.00049227,-0.00073 326,-0.00239052,0.00131686,-0.00889000,-0.03188564,0.00216329,-0.00187 845,-0.00043510,-0.00142995,0.00079950,0.00071802,0.00034558,0.0001328 2,-0.00024557,-0.00020439,-0.00005686,-0.00005691,0.00001282,-0.000068 44,-0.00011832,0.00003883,-0.00181929,0.00013193,0.00023142,0.01448476 ,-0.21175177,0.04352232,-0.00033469,0.00036364,-0.00008475,-0.00017469 ,0.00012321,-0.00002244,0.00518801,-0.00825528,0.00704759,0.00186898,- 0.00331457,-0.00127574,0.00128297,0.00124916,-0.00011003,-0.00063355,- 0.00001772,-0.00037839,-0.00957932,0.25662669,-0.00031201,0.00061350,- 0.00024727,0.00063755,0.00020404,-0.00031469,-0.00371281,0.00041671,0. 00459171,-0.00442092,-0.00770836,0.00534101,0.00194134,-0.00066980,-0. 00147757,-0.00035525,-0.00076852,-0.00023928,0.00010738,0.00021003,-0. 00021605,-0.00002316,0.00001077,0.00005361,-0.00007491,0.00000680,0.00 018128,0.00157707,0.00017158,-0.00062465,0.00059343,0.04669488,-0.0498 9425,-0.00040897,-0.00012229,0.00017623,-0.00008181,-0.00002982,0.0002 2999,-0.00793209,0.01494132,0.00018732,0.00006940,-0.00053998,0.001140 04,0.00041247,-0.00261779,-0.00061255,0.00001698,0.00021295,0.00015843 ,0.01226295,-0.05086052,0.04131131,-0.00122681,0.00115126,-0.00050385, 0.00089909,0.00180454,-0.00249099,-0.03318627,-0.00612214,-0.02510004, -0.00356855,-0.00305976,0.00009601,0.00118252,-0.00004743,0.00076957,- 0.00028856,-0.00138736,-0.00024348,0.00451366,-0.00129093,-0.00214256, -0.00027485,-0.00006777,0.00014306,0.00009901,0.00007491,-0.00000128,- 0.08782683,-0.05347803,-0.06847320,0.00306812,0.00158129,-0.00178223,- 0.00000256,0.00007375,0.00003438,-0.00002701,0.00003444,-0.00004388,0. 00047078,0.00031865,0.00059317,-0.00287059,0.00267979,0.00165003,0.001 71741,-0.00418240,0.00651164,-0.00084280,0.00044936,-0.00081605,0.0000 6725,0.00029056,-0.00029685,0.11809692,-0.00059416,0.00160224,-0.00029 809,0.00292798,0.00020588,-0.00055153,-0.00102331,0.00931004,0.0016089 5,-0.00208849,-0.00302959,-0.00005317,0.00139133,0.00012861,0.00057755 ,-0.00053032,-0.00130519,-0.00034703,-0.01075263,-0.01802687,-0.014170 60,-0.00015099,-0.00011161,0.00012723,0.00001054,-0.00002730,0.0000106 2,-0.05122700,-0.08134605,-0.06121331,0.00406239,-0.00090782,-0.000111 12,-0.00006156,0.00007642,0.00000018,0.00002395,-0.00000186,0.00002304 ,-0.00030712,0.00033189,-0.00012323,-0.00170735,0.00140782,0.00094824, -0.00086351,0.00033862,0.00213923,-0.00011084,-0.00015430,0.00034633,- 0.00017675,0.00028043,-0.00016552,0.06117734,0.09122849,0.00092379,-0. 00130842,0.00053862,-0.00376801,-0.00059072,0.00316984,-0.01141878,-0. 00773082,-0.00516820,0.00258655,0.00417865,-0.00099817,-0.00119985,-0. 00029005,-0.00065244,0.00029437,0.00140952,0.00029967,-0.00352792,-0.0 0708907,0.00238920,0.00020472,-0.00000245,-0.00041977,-0.00000641,-0.0 0004593,0.00002403,-0.08290822,-0.06382710,-0.10969848,-0.00427288,-0. 00012921,0.00141646,0.00004420,0.00001596,-0.00000533,-0.00003259,0.00 000777,0.00000832,0.00015117,0.00050004,-0.00006583,0.00306867,-0.0045 7738,-0.00212461,0.00995607,0.00778172,-0.01747525,-0.00204380,0.00041 423,-0.00137342,-0.00014751,0.00003126,0.00025609,0.09209707,0.0712523 1,0.12987899||-0.00000092,-0.00000098,-0.00000060,0.00000016,-0.000001 32,0.00000037,0.00000141,-0.00000056,0.00000013,0.00000122,0.00000382, -0.00000226,0.00000097,0.00000179,-0.00000011,0.00000004,0.00000134,-0 .00000003,0.00000439,0.00000401,-0.00000250,0.,-0.00000003,-0.00000001 ,0.00000010,-0.00000018,0.00000003,0.00000634,0.00000307,-0.00000474,- 0.00000234,-0.00000958,0.00000085,-0.00000005,0.00000018,0.00000019,-0 .00000011,0.00000020,-0.00000006,-0.00000338,0.00000068,0.00000437,0.0 0000952,-0.00000944,-0.00000156,-0.00001658,0.00000325,0.00001396,-0.0 0000162,-0.00000023,-0.00000407,0.,0.00000293,-0.00000299,0.00000083,0 .00000102,-0.00000099|||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 23:10:35 2018.