Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Nov-2017 ****************************************** %nprocshared=6 Will use up to 6 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_bb_ts_pm6_o rbital.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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=-5,140=1/1,2,3; 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=1,13=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=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.78638 -0.01548 0. C -2.39612 -0.66801 -1.16159 C -1.30575 -0.08241 -2.02676 C -1.30588 1.46016 -2.02657 C -2.39648 2.04535 -1.16136 C -2.78653 1.39248 0.00016 H -3.24804 -0.56103 0.81773 H -2.55048 -1.74138 -1.26385 H -0.33216 -0.44794 -1.63498 H -0.33238 1.82577 -1.63464 H -2.55095 3.11875 -1.26327 H -3.24828 1.93776 0.81801 H -1.36831 1.84605 -3.06084 H -1.36821 -0.46805 -3.06113 C -4.00942 1.3885 -2.40816 C -4.00942 -0.01084 -2.40842 C -5.79076 0.68855 -1.12413 H -3.68256 2.10317 -3.13912 H -3.68211 -0.72542 -3.13922 H -6.8364 0.68851 -1.45637 H -5.62416 0.68841 -0.03899 O -5.13621 1.85291 -1.69615 O -5.13603 -0.47558 -1.69645 Add virtual bond connecting atoms C15 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1113 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.1419 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.146 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0044 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5327 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5114 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2417 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.1023 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8091 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6403 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.096 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2053 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.4192 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3421 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2059 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.4202 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6433 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.095 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3396 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0003 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5114 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 95.2498 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.1225 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.5403 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 98.1035 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0426 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1474 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.8893 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.8653 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 87.8736 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 101.9242 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7409 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 109.2152 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 111.5669 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 107.8583 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 87.8443 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 101.9185 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7551 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 109.2187 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5729 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3553 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.0674 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.0666 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7147 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7127 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4965 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 107.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0495 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.0981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.5321 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 103.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0036 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.1217 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.1158 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.7151 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.829 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -158.32 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.6861 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.7698 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.0812 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.1139 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.342 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -56.4911 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.2563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.2696 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.6707 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -63.9867 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 69.4874 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -178.9137 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 179.2747 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -47.2512 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 64.3477 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0067 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.6413 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.9795 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6512 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.376 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.9674 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.3845 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0054 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.7265 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.693 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -68.1154 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -86.8197 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.7607 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 171.3384 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 158.3312 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.0884 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 56.4893 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.4411 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 155.5251 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.0601 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.0264 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 65.1033 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -103.9305 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 63.9859 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -69.4866 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 178.9142 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -57.256 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) 169.2715 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 57.6723 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -179.2736 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 47.2539 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -64.3453 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -103.5705 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 110.0045 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 103.6118 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0414 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -146.3835 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -110.0131 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 146.4165 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0084 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -108.3882 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 5.5434 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 159.1651 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 108.3925 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -5.53 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -159.1939 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -124.6617 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 108.2143 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -8.7606 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 124.6574 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -108.2205 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 8.7556 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.786378 -0.015480 0.000000 2 6 0 -2.396123 -0.668015 -1.161593 3 6 0 -1.305748 -0.082411 -2.026764 4 6 0 -1.305878 1.460156 -2.026573 5 6 0 -2.396483 2.045351 -1.161361 6 6 0 -2.786535 1.392479 0.000156 7 1 0 -3.248042 -0.561026 0.817730 8 1 0 -2.550482 -1.741381 -1.263848 9 1 0 -0.332165 -0.447943 -1.634975 10 1 0 -0.332385 1.825765 -1.634642 11 1 0 -2.550948 3.118749 -1.263272 12 1 0 -3.248277 1.937761 0.818009 13 1 0 -1.368306 1.846052 -3.060841 14 1 0 -1.368209 -0.468047 -3.061134 15 6 0 -4.009425 1.388497 -2.408164 16 6 0 -4.009421 -0.010842 -2.408421 17 6 0 -5.790759 0.688553 -1.124129 18 1 0 -3.682561 2.103170 -3.139117 19 1 0 -3.682107 -0.725420 -3.139215 20 1 0 -6.836397 0.688510 -1.456365 21 1 0 -5.624157 0.688405 -0.038985 22 8 0 -5.136213 1.852909 -1.696145 23 8 0 -5.136033 -0.475585 -1.696451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510090 0.000000 4 C 2.911422 2.542821 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510887 1.388346 7 H 1.086019 2.157529 3.477459 3.993399 3.381591 8 H 2.152137 1.089219 2.209883 3.518612 3.791248 9 H 2.980491 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177689 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381576 3.993400 3.477451 2.157553 13 H 3.852918 3.314224 2.189109 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731416 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639367 3.415162 2.701822 2.359843 19 H 3.340811 2.359669 2.701498 3.414847 3.638943 20 H 4.361107 4.652213 5.613177 5.613129 4.651976 21 H 2.924032 3.677000 4.816023 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798062 23 O 2.934369 2.798251 3.864554 4.304203 3.761193 6 7 8 9 10 6 C 0.000000 7 H 2.167394 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980462 4.495771 4.216868 2.273708 0.000000 11 H 2.152152 4.284537 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284522 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852882 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182412 3.782878 16 C 3.044011 3.360127 2.536398 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341104 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361010 4.428221 4.930568 6.605184 6.605097 21 H 2.923927 2.817971 4.105073 5.643018 5.642921 22 O 2.934352 3.963816 4.448798 5.326963 4.804298 23 O 3.447938 3.145301 2.911092 4.804341 5.326825 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936630 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293804 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329810 3.460269 1.073261 19 H 4.424513 4.789610 3.460099 2.329477 2.260579 20 H 4.930357 4.428093 5.815004 5.814980 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631186 1.411489 23 O 4.448544 3.963631 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260487 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063870 1.097151 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921975 1.865072 22 O 2.291411 1.453051 2.063469 3.293122 2.074595 23 O 1.411433 1.453078 3.292999 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533414 1.0814204 0.9942853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134746177027 -1.330696155845 2.744677804425 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 1.872221265721 -2.563808587977 0.549585156548 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 3.932731382875 -1.457177377741 -1.085351091567 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 3.932485678989 1.457851793882 -1.084990153876 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 1.871540894852 2.563710050297 0.550023573010 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 1.134449453981 1.329960760483 2.744972601701 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 0.262327665580 -2.361628700554 4.289963555069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.580525057052 -4.592176372279 0.356351210829 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 5.772536629865 -2.147932725624 -0.344977179690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.772120831910 2.148752700521 -0.344347900888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.579644320257 4.592138297930 0.357439693082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.261883515971 2.360394393855 4.290490788660 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 31 - 31 3.814513846086 2.187089548060 -3.039473421883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.814697208761 -2.185923806322 -3.040027111640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176477736562 1.322435839716 -1.806092638650 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 C16 Shell 16 SP 6 bf 37 - 40 -1.176470141835 -1.321931637350 -1.806578298266 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 C17 Shell 17 SP 6 bf 41 - 44 -4.542711129841 -0.000266674242 0.620381856390 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 H18 Shell 18 S 6 bf 45 - 45 -0.558794312157 2.672972092652 -3.187393624661 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 46 - 46 -0.557936304082 -2.672288349556 -3.187578817822 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 H20 Shell 20 S 6 bf 47 - 47 -6.518680583978 -0.000347959233 -0.007453195095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.227878976646 -0.000546349444 2.671006831134 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 O22 Shell 22 SP 6 bf 49 - 52 -3.305798478272 2.200047303697 -0.460571727239 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 O23 Shell 23 SP 6 bf 53 - 56 -3.305458267960 -2.200168658366 -0.461149983435 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406705399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375377726E-02 A.U. after 18 cycles NFock= 17 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.94D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31894 -0.02256 0.34723 -0.26107 2 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 3 1PY 0.01519 0.05629 0.01636 0.08238 -0.06037 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00114 5 2 C 1S 0.07846 0.34278 -0.04739 0.07202 -0.02297 6 1PX -0.01941 0.03423 0.01567 -0.03916 0.12765 7 1PY 0.02805 0.10656 0.00219 0.03777 -0.01317 8 1PZ -0.00057 0.01498 0.00397 0.14886 -0.11346 9 3 C 1S 0.05196 0.35854 -0.01638 -0.16214 0.36147 10 1PX -0.01963 -0.06176 0.00806 -0.01088 0.05264 11 1PY 0.00818 0.05600 0.01025 -0.02747 0.06885 12 1PZ 0.00953 0.05337 -0.00312 0.05526 -0.03079 13 4 C 1S 0.05195 0.35853 0.01634 -0.16222 0.36136 14 1PX -0.01963 -0.06175 -0.00806 -0.01086 0.05268 15 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06890 16 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03083 17 5 C 1S 0.07847 0.34277 0.04738 0.07182 -0.02317 18 1PX -0.01942 0.03426 -0.01569 -0.03914 0.12764 19 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01322 20 1PZ -0.00058 0.01496 -0.00396 0.14883 -0.11344 21 6 C 1S 0.07833 0.31892 0.02255 0.34712 -0.26115 22 1PX -0.00693 0.04182 -0.00277 -0.00624 0.03270 23 1PY -0.01518 -0.05626 0.01637 -0.08246 0.06032 24 1PZ -0.03269 -0.10652 -0.01276 0.00628 -0.00109 25 7 H 1S 0.02534 0.09113 -0.01099 0.14476 -0.11118 26 8 H 1S 0.02763 0.10993 -0.02649 0.00904 -0.00927 27 9 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 28 10 H 1S 0.01688 0.13861 0.00627 -0.06361 0.16934 29 11 H 1S 0.02763 0.10992 0.02649 0.00895 -0.00936 30 12 H 1S 0.02534 0.09112 0.01099 0.14471 -0.11121 31 13 H 1S 0.02105 0.13599 0.00916 -0.09980 0.16259 32 14 H 1S 0.02105 0.13600 -0.00917 -0.09977 0.16264 33 15 C 1S 0.29771 0.08226 0.15947 -0.34022 -0.26030 34 1PX -0.13707 0.09792 -0.12180 -0.00283 0.00099 35 1PY -0.07178 -0.01741 0.11263 0.07175 0.05840 36 1PZ 0.09571 -0.00356 0.07639 0.05885 0.00781 37 16 C 1S 0.29775 0.08223 -0.15944 -0.34021 -0.26026 38 1PX -0.13710 0.09793 0.12177 -0.00284 0.00099 39 1PY 0.07172 0.01743 0.11271 -0.07179 -0.05842 40 1PZ 0.09577 -0.00357 -0.07637 0.05881 0.00779 41 17 C 1S 0.32743 -0.12251 0.00008 0.32593 0.30483 42 1PX 0.15186 -0.02440 0.00000 -0.02603 -0.03260 43 1PY 0.00001 0.00000 0.24858 -0.00001 0.00001 44 1PZ -0.11812 0.03799 0.00002 0.03215 0.00048 45 18 H 1S 0.07465 0.05558 0.06660 -0.15768 -0.09789 46 19 H 1S 0.07466 0.05559 -0.06660 -0.15766 -0.09786 47 20 H 1S 0.09841 -0.04771 0.00003 0.15057 0.14905 48 21 H 1S 0.10656 -0.03308 0.00003 0.16316 0.12529 49 22 O 1S 0.46974 -0.14650 0.62347 0.04737 0.07254 50 1PX 0.06625 0.03275 0.06257 -0.16031 -0.15756 51 1PY -0.21020 0.05234 -0.08802 -0.04666 -0.05143 52 1PZ -0.02414 -0.00929 -0.02663 0.13815 0.10535 53 23 O 1S 0.46985 -0.14657 -0.62339 0.04740 0.07253 54 1PX 0.06624 0.03275 -0.06258 -0.16031 -0.15755 55 1PY 0.21024 -0.05235 -0.08797 0.04660 0.05137 56 1PZ -0.02412 -0.00930 0.02665 0.13817 0.10536 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22647 -0.04020 -0.13046 0.27367 -0.19908 2 1PX -0.03162 -0.01985 -0.01666 -0.02371 0.07301 3 1PY 0.16126 -0.00341 0.08820 -0.18278 -0.22224 4 1PZ 0.09488 -0.00558 0.01032 -0.01481 -0.21608 5 2 C 1S -0.45038 -0.01731 -0.08678 0.05577 0.36694 6 1PX -0.02343 -0.03107 -0.02983 -0.18349 -0.01681 7 1PY 0.01794 0.00424 -0.00679 0.00334 -0.13521 8 1PZ -0.01945 -0.02971 -0.10394 0.23224 -0.02723 9 3 C 1S -0.24934 -0.05797 -0.00992 -0.35332 -0.14475 10 1PX 0.06395 -0.03201 -0.00618 -0.02914 -0.16662 11 1PY 0.14717 -0.00951 0.00651 0.19066 -0.15115 12 1PZ -0.05246 -0.01772 -0.03332 0.03597 0.11404 13 4 C 1S 0.24943 -0.05800 0.00993 0.35337 -0.14466 14 1PX -0.06397 -0.03201 0.00619 0.02916 -0.16664 15 1PY 0.14712 0.00949 0.00648 0.19063 0.15113 16 1PZ 0.05249 -0.01772 0.03330 -0.03596 0.11407 17 5 C 1S 0.45041 -0.01735 0.08669 -0.05587 0.36695 18 1PX 0.02347 -0.03108 0.02985 0.18349 -0.01677 19 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 20 1PZ 0.01947 -0.02973 0.10395 -0.23222 -0.02723 21 6 C 1S 0.22651 -0.04023 0.13052 -0.27364 -0.19913 22 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 23 1PY 0.16127 0.00338 0.08815 -0.18282 0.22227 24 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21603 25 7 H 1S -0.10204 -0.01394 -0.07694 0.17635 -0.13885 26 8 H 1S -0.21565 -0.00746 -0.02309 0.02649 0.25166 27 9 H 1S -0.11723 -0.04284 -0.01536 -0.19979 -0.09840 28 10 H 1S 0.11727 -0.04286 0.01536 0.19983 -0.09835 29 11 H 1S 0.21565 -0.00748 0.02303 -0.02656 0.25165 30 12 H 1S 0.10205 -0.01396 0.07697 -0.17632 -0.13889 31 13 H 1S 0.11795 -0.01046 -0.01813 0.21522 -0.09224 32 14 H 1S -0.11792 -0.01044 0.01815 -0.21518 -0.09228 33 15 C 1S 0.08311 0.24791 -0.34475 -0.06164 -0.04214 34 1PX 0.05075 0.12911 0.02474 0.01350 0.06122 35 1PY 0.05954 -0.21361 -0.23461 -0.04148 0.08073 36 1PZ 0.00336 -0.09963 0.04238 -0.01750 0.03665 37 16 C 1S -0.08331 0.24790 0.34477 0.06167 -0.04208 38 1PX -0.05072 0.12911 -0.02465 -0.01350 0.06119 39 1PY 0.05950 0.21366 -0.23463 -0.04147 -0.08078 40 1PZ -0.00329 -0.09956 -0.04244 0.01745 0.03660 41 17 C 1S 0.00013 0.44580 0.00004 0.00000 0.03930 42 1PX -0.00001 -0.09702 -0.00004 -0.00001 -0.02292 43 1PY -0.06679 -0.00006 0.28200 0.06820 0.00004 44 1PZ 0.00001 0.08249 0.00005 0.00000 0.01775 45 18 H 1S 0.07475 0.10068 -0.25990 -0.02604 0.01397 46 19 H 1S -0.07487 0.10066 0.25993 0.02605 0.01405 47 20 H 1S 0.00006 0.23734 0.00002 0.00001 0.02863 48 21 H 1S 0.00007 0.23522 0.00002 -0.00001 0.01921 49 22 O 1S -0.09226 -0.37008 0.11792 0.03476 0.03687 50 1PX 0.05362 -0.09852 -0.30255 -0.08122 -0.01440 51 1PY 0.02195 -0.16919 -0.06448 -0.01492 0.03685 52 1PZ -0.02384 0.07997 0.23240 0.04217 0.03678 53 23 O 1S 0.09226 -0.37001 -0.11798 -0.03477 0.03685 54 1PX -0.05375 -0.09856 0.30255 0.08121 -0.01431 55 1PY 0.02198 0.16917 -0.06438 -0.01488 -0.03689 56 1PZ 0.02396 0.08004 -0.23242 -0.04220 0.03670 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03813 0.21860 -0.01551 2 1PX 0.08934 -0.15545 0.01917 -0.04434 0.08023 3 1PY 0.03118 -0.11688 0.17268 -0.12284 -0.05493 4 1PZ -0.16899 0.13716 -0.17099 0.14092 -0.04036 5 2 C 1S 0.01958 0.00392 -0.05533 -0.21929 -0.01723 6 1PX 0.04716 -0.08960 -0.03975 0.04692 0.05524 7 1PY 0.14471 -0.18810 0.24655 0.16943 0.00422 8 1PZ 0.05185 -0.04195 -0.07106 0.13972 0.12712 9 3 C 1S 0.00589 0.01753 -0.00518 0.17285 0.00361 10 1PX -0.00581 0.06967 -0.17205 0.17834 0.25755 11 1PY 0.06729 -0.07303 0.13836 -0.06649 0.01837 12 1PZ 0.14638 -0.15192 -0.00252 -0.06946 0.26329 13 4 C 1S 0.00590 0.01754 -0.00522 -0.17284 0.00362 14 1PX -0.00580 0.06967 -0.17207 -0.17833 0.25757 15 1PY -0.06733 0.07308 -0.13840 -0.06655 -0.01839 16 1PZ 0.14634 -0.15190 -0.00253 0.06939 0.26322 17 5 C 1S 0.01956 0.00392 -0.05526 0.21930 -0.01729 18 1PX 0.04718 -0.08965 -0.03972 -0.04696 0.05518 19 1PY -0.14473 0.18807 -0.24649 0.16949 -0.00419 20 1PZ 0.05182 -0.04192 -0.07118 -0.13968 0.12711 21 6 C 1S -0.05638 -0.00351 -0.03822 -0.21860 -0.01549 22 1PX 0.08933 -0.15547 0.01922 0.04434 0.08018 23 1PY -0.03112 0.11680 -0.17268 -0.12278 0.05498 24 1PZ -0.16899 0.13717 -0.17107 -0.14091 -0.04030 25 7 H 1S -0.14206 0.14873 -0.16083 0.23337 -0.03044 26 8 H 1S -0.09549 0.13330 -0.17541 -0.23894 -0.02350 27 9 H 1S 0.01654 0.03093 -0.13467 0.18359 0.21553 28 10 H 1S 0.01655 0.03093 -0.13470 -0.18359 0.21554 29 11 H 1S -0.09550 0.13329 -0.17536 0.23896 -0.02348 30 12 H 1S -0.14206 0.14870 -0.16091 -0.23333 -0.03038 31 13 H 1S -0.11121 0.11457 -0.02556 -0.13292 -0.18415 32 14 H 1S -0.11123 0.11457 -0.02551 0.13294 -0.18421 33 15 C 1S -0.06105 -0.01201 0.03059 0.04213 0.04329 34 1PX -0.09780 0.01023 0.16204 0.12390 -0.17883 35 1PY -0.25563 0.00602 0.10674 0.03081 0.14733 36 1PZ 0.21784 0.18948 0.04911 -0.05832 0.02753 37 16 C 1S -0.06103 -0.01201 0.03057 -0.04214 0.04324 38 1PX -0.09788 0.01025 0.16211 -0.12391 -0.17888 39 1PY 0.25556 -0.00608 -0.10676 0.03077 -0.14731 40 1PZ 0.21791 0.18944 0.04904 0.05838 0.02760 41 17 C 1S -0.09629 0.00951 0.03688 0.00000 0.12409 42 1PX 0.26682 0.28866 0.05813 -0.00004 -0.19083 43 1PY 0.00006 -0.00003 -0.00007 0.16696 0.00000 44 1PZ -0.09166 0.34002 0.35281 -0.00002 0.27742 45 18 H 1S -0.25943 -0.07176 0.07370 0.09667 0.02694 46 19 H 1S -0.25944 -0.07169 0.07378 -0.09672 0.02678 47 20 H 1S -0.19935 -0.24030 -0.08235 0.00003 0.13924 48 21 H 1S -0.09464 0.25505 0.25140 -0.00003 0.23560 49 22 O 1S -0.14880 -0.06999 0.10819 -0.02490 -0.07302 50 1PX 0.08787 0.24899 0.10160 -0.14139 0.24215 51 1PY -0.26455 -0.04485 0.20140 -0.04050 0.08579 52 1PZ 0.05537 0.19872 0.18914 0.12615 -0.14513 53 23 O 1S -0.14881 -0.06999 0.10819 0.02486 -0.07302 54 1PX 0.08789 0.24897 0.10158 0.14139 0.24225 55 1PY 0.26456 0.04484 -0.20145 -0.04041 -0.08574 56 1PZ 0.05539 0.19873 0.18915 -0.12621 -0.14525 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09953 -0.00553 0.00213 0.02650 0.04421 2 1PX 0.06424 0.04407 -0.01799 0.14601 0.11367 3 1PY 0.05495 -0.05103 -0.29064 0.02196 0.18232 4 1PZ -0.09874 0.07289 -0.24688 -0.25095 -0.18398 5 2 C 1S 0.12089 -0.01414 -0.01830 0.07813 -0.01485 6 1PX 0.05741 0.08517 -0.27317 0.11081 -0.04617 7 1PY -0.06454 -0.03479 0.03088 0.41156 -0.01579 8 1PZ 0.00102 0.04449 0.29782 0.09907 0.10329 9 3 C 1S -0.03412 -0.01707 -0.01053 0.03487 -0.05852 10 1PX -0.03138 0.17939 0.21812 -0.07742 0.14386 11 1PY 0.00615 -0.04689 0.24551 0.01384 -0.19066 12 1PZ 0.10697 0.24146 -0.20744 0.22338 -0.14803 13 4 C 1S 0.03412 -0.01709 -0.01053 -0.03494 -0.05848 14 1PX 0.03117 0.17934 0.21817 0.07754 0.14376 15 1PY 0.00620 0.04686 -0.24542 0.01405 0.19070 16 1PZ -0.10710 0.24147 -0.20748 -0.22364 -0.14759 17 5 C 1S -0.12088 -0.01413 -0.01831 -0.07814 -0.01473 18 1PX -0.05742 0.08515 -0.27318 -0.11093 -0.04597 19 1PY -0.06458 0.03483 -0.03104 0.41156 0.01519 20 1PZ -0.00118 0.04448 0.29779 -0.09879 0.10346 21 6 C 1S 0.09954 -0.00554 0.00216 -0.02644 0.04425 22 1PX -0.06431 0.04406 -0.01808 -0.14581 0.11393 23 1PY 0.05482 0.05101 0.29071 0.02175 -0.18229 24 1PZ 0.09878 0.07290 -0.24679 0.25075 -0.18439 25 7 H 1S -0.14104 0.04154 -0.02454 -0.18062 -0.18475 26 8 H 1S 0.09693 0.00474 -0.02649 -0.28401 0.00580 27 9 H 1S -0.01174 0.17566 0.02270 0.02204 0.06999 28 10 H 1S 0.01158 0.17563 0.02268 -0.02205 0.07005 29 11 H 1S -0.09693 0.00478 -0.02652 0.28400 0.00542 30 12 H 1S 0.14104 0.04153 -0.02449 0.18042 -0.18502 31 13 H 1S 0.09832 -0.15925 0.06641 0.13842 0.12658 32 14 H 1S -0.09822 -0.15925 0.06641 -0.13822 0.12683 33 15 C 1S 0.18093 0.06140 0.02394 -0.06250 -0.04899 34 1PX 0.19496 0.18873 0.07550 -0.00131 -0.04475 35 1PY 0.11152 -0.14498 -0.07097 -0.01367 0.28142 36 1PZ -0.22528 -0.20796 0.01169 0.01375 -0.16314 37 16 C 1S -0.18094 0.06140 0.02390 0.06242 -0.04911 38 1PX -0.19494 0.18873 0.07547 0.00125 -0.04468 39 1PY 0.11148 0.14505 0.07098 -0.01417 -0.28135 40 1PZ 0.22528 -0.20787 0.01171 -0.01406 -0.16317 41 17 C 1S -0.00001 -0.09145 -0.02494 0.00004 0.05315 42 1PX 0.00000 0.28166 -0.06763 0.00030 0.29760 43 1PY 0.32447 0.00006 0.00004 -0.07697 0.00012 44 1PZ 0.00009 0.06248 -0.04602 -0.00007 -0.05260 45 18 H 1S 0.30393 0.09526 -0.01365 -0.03339 0.18977 46 19 H 1S -0.30394 0.09522 -0.01367 0.03373 0.18968 47 20 H 1S -0.00003 -0.25983 0.04672 -0.00018 -0.18400 48 21 H 1S 0.00002 0.02240 -0.05661 0.00001 0.01624 49 22 O 1S -0.07567 0.13708 0.04705 0.04408 -0.09158 50 1PX -0.26903 -0.22103 -0.06211 0.01507 -0.01142 51 1PY -0.11730 0.07373 0.07417 0.12628 -0.21961 52 1PZ 0.16616 0.25087 0.05355 0.01560 -0.01365 53 23 O 1S 0.07570 0.13713 0.04710 -0.04425 -0.09146 54 1PX 0.26901 -0.22093 -0.06207 -0.01513 -0.01144 55 1PY -0.11728 -0.07389 -0.07428 0.12671 0.21929 56 1PZ -0.16612 0.25088 0.05350 -0.01558 -0.01358 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02568 -0.01412 -0.02696 0.02861 0.03400 2 1PX 0.02536 -0.04240 0.04220 0.23675 -0.01098 3 1PY 0.24703 0.00551 -0.00386 -0.15536 -0.01108 4 1PZ -0.10700 0.01555 0.07926 0.02161 0.03183 5 2 C 1S -0.00732 -0.01258 -0.01458 0.01415 0.04036 6 1PX -0.03177 -0.06074 0.11672 0.18161 0.03820 7 1PY -0.05225 -0.05026 -0.18554 0.04233 0.08172 8 1PZ -0.01991 -0.02891 0.07743 0.16892 -0.09257 9 3 C 1S -0.06094 0.00438 -0.02763 0.00103 0.01186 10 1PX 0.16397 0.02006 0.21480 -0.13775 -0.31880 11 1PY -0.35154 -0.00477 -0.00376 -0.10327 -0.00648 12 1PZ -0.09776 -0.05966 0.22080 -0.13974 -0.20409 13 4 C 1S -0.06096 -0.00438 0.02762 0.00104 -0.01185 14 1PX 0.16392 -0.02010 -0.21466 -0.13788 0.31888 15 1PY 0.35159 -0.00482 -0.00385 0.10328 -0.00663 16 1PZ -0.09783 0.05956 -0.22071 -0.13970 0.20418 17 5 C 1S -0.00735 0.01259 0.01458 0.01416 -0.04036 18 1PX -0.03188 0.06078 -0.11684 0.18166 -0.03841 19 1PY 0.05238 -0.05025 -0.18553 -0.04242 0.08180 20 1PZ -0.01995 0.02902 -0.07760 0.16886 0.09245 21 6 C 1S 0.02566 0.01414 0.02694 0.02861 -0.03402 22 1PX 0.02535 0.04249 -0.04238 0.23670 0.01077 23 1PY -0.24700 0.00560 -0.00399 0.15540 -0.01128 24 1PZ -0.10698 -0.01561 -0.07929 0.02161 -0.03189 25 7 H 1S -0.14915 0.01343 0.01600 0.01590 0.04723 26 8 H 1S 0.03744 0.03757 0.11572 -0.06456 -0.04493 27 9 H 1S 0.13776 0.00100 0.19340 -0.10919 -0.27449 28 10 H 1S 0.13770 -0.00105 -0.19332 -0.10926 0.27454 29 11 H 1S 0.03754 -0.03757 -0.11569 -0.06461 0.04506 30 12 H 1S -0.14909 -0.01345 -0.01602 0.01590 -0.04729 31 13 H 1S 0.11962 -0.04126 0.18704 0.13915 -0.17698 32 14 H 1S 0.11951 0.04133 -0.18716 0.13916 0.17688 33 15 C 1S 0.04720 -0.07293 -0.02466 -0.01943 0.03875 34 1PX 0.05788 0.09341 0.13107 -0.21999 0.11233 35 1PY -0.25275 0.03054 0.00862 -0.20310 0.05464 36 1PZ 0.13487 -0.18902 0.12861 -0.19497 0.02383 37 16 C 1S 0.04724 0.07288 0.02469 -0.01936 -0.03873 38 1PX 0.05783 -0.09350 -0.13089 -0.22009 -0.11229 39 1PY 0.25271 0.03048 0.00838 0.20313 0.05465 40 1PZ 0.13492 0.18888 -0.12854 -0.19510 -0.02381 41 17 C 1S -0.04631 0.00000 0.00001 -0.01976 -0.00001 42 1PX -0.23988 0.00007 0.00005 0.06612 0.00000 43 1PY -0.00006 -0.22130 -0.07329 -0.00003 0.00649 44 1PZ 0.04792 0.00005 -0.00011 0.31675 -0.00001 45 18 H 1S -0.15001 0.09339 -0.03572 -0.07439 0.06210 46 19 H 1S -0.14997 -0.09334 0.03582 -0.07440 -0.06211 47 20 H 1S 0.14732 -0.00006 0.00000 -0.15271 -0.00001 48 21 H 1S -0.02207 0.00007 -0.00007 0.25444 -0.00001 49 22 O 1S 0.08527 0.18505 0.05281 0.04120 0.01679 50 1PX -0.00306 -0.26076 0.21049 -0.07973 0.18383 51 1PY 0.19789 0.52541 0.21547 0.08650 0.15636 52 1PZ 0.05228 -0.14509 0.35125 -0.15580 0.38045 53 23 O 1S 0.08521 -0.18503 -0.05285 0.04121 -0.01678 54 1PX -0.00300 0.26065 -0.21057 -0.08014 -0.18395 55 1PY -0.19775 0.52541 0.21564 -0.08647 0.15640 56 1PZ 0.05224 0.14519 -0.35113 -0.15634 -0.38038 26 27 28 29 30 O O O O O Eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 1 1 C 1S -0.02040 0.00354 0.02969 -0.00675 -0.00493 2 1PX 0.09459 0.01145 0.44198 -0.30792 0.27153 3 1PY 0.00052 0.30749 0.02915 0.03974 -0.02870 4 1PZ -0.30157 -0.00809 0.17779 -0.08244 0.14627 5 2 C 1S -0.00254 0.02570 -0.03283 0.05399 -0.01048 6 1PX -0.25393 -0.07991 0.14583 -0.39839 -0.05919 7 1PY -0.03992 -0.28467 -0.12622 0.15192 0.01887 8 1PZ 0.27941 -0.03271 0.13658 -0.28729 -0.02888 9 3 C 1S -0.01477 0.01103 -0.01419 0.02610 -0.03087 10 1PX 0.22420 0.04682 -0.00851 0.08711 0.06008 11 1PY 0.02439 0.35877 0.11837 0.01256 0.00703 12 1PZ -0.28841 -0.02347 -0.07514 0.09112 -0.02244 13 4 C 1S 0.01478 0.01103 -0.01418 -0.02595 -0.03101 14 1PX -0.22414 0.04686 -0.00842 -0.08739 0.05971 15 1PY 0.02410 -0.35877 -0.11836 0.01262 -0.00696 16 1PZ 0.28845 -0.02380 -0.07514 -0.09100 -0.02287 17 5 C 1S 0.00255 0.02571 -0.03285 -0.05398 -0.01077 18 1PX 0.25385 -0.08001 0.14571 0.39859 -0.05721 19 1PY -0.03962 0.28471 0.12615 0.15198 -0.01812 20 1PZ -0.27951 -0.03249 0.13659 0.28741 -0.02746 21 6 C 1S 0.02039 0.00354 0.02970 0.00677 -0.00490 22 1PX -0.09462 0.01159 0.44197 0.30659 0.27314 23 1PY 0.00019 -0.30748 -0.02910 0.03967 0.02893 24 1PZ 0.30159 -0.00829 0.17771 0.08171 0.14673 25 7 H 1S -0.24091 -0.13775 -0.04242 0.04954 0.00974 26 8 H 1S 0.04007 0.27060 0.06678 -0.03244 -0.01670 27 9 H 1S 0.06265 -0.06442 -0.07303 0.13059 0.02640 28 10 H 1S -0.06262 -0.06451 -0.07297 -0.13070 0.02579 29 11 H 1S -0.03990 0.27064 0.06676 0.03252 -0.01656 30 12 H 1S 0.24082 -0.13786 -0.04244 -0.04957 0.00950 31 13 H 1S -0.20112 -0.08632 0.02320 0.09104 -0.00465 32 14 H 1S 0.20102 -0.08651 0.02323 -0.09103 -0.00509 33 15 C 1S 0.00846 -0.01823 0.04114 -0.01153 0.06002 34 1PX 0.01913 -0.09912 0.05861 -0.10829 0.31204 35 1PY 0.00710 -0.11143 0.03097 0.00770 0.09447 36 1PZ 0.01947 -0.08442 0.04556 -0.16350 0.33372 37 16 C 1S -0.00845 -0.01816 0.04112 0.01123 0.05993 38 1PX -0.01912 -0.09906 0.05862 0.10680 0.31254 39 1PY 0.00713 0.11140 -0.03096 0.00816 -0.09448 40 1PZ -0.01944 -0.08439 0.04558 0.16193 0.33454 41 17 C 1S 0.00000 -0.01484 0.01359 -0.00007 0.02881 42 1PX -0.00001 0.04701 -0.10069 -0.00024 0.08796 43 1PY -0.00474 -0.00001 0.00002 0.00145 0.00000 44 1PZ 0.00000 0.13783 -0.13674 -0.00018 0.06148 45 18 H 1S 0.00012 -0.05241 0.04134 0.08709 -0.01829 46 19 H 1S -0.00015 -0.05239 0.04133 -0.08694 -0.01865 47 20 H 1S 0.00000 -0.09362 0.15613 0.00035 -0.12878 48 21 H 1S 0.00000 0.12247 -0.17556 -0.00037 0.13651 49 22 O 1S 0.00250 0.01660 -0.00419 -0.00021 0.00268 50 1PX 0.08017 -0.09913 0.21028 0.12942 -0.20442 51 1PY 0.01423 0.03507 -0.00056 -0.00593 -0.03055 52 1PZ 0.09903 -0.11962 0.29361 0.14852 -0.32219 53 23 O 1S -0.00250 0.01661 -0.00418 0.00020 0.00267 54 1PX -0.08018 -0.09903 0.21023 -0.12834 -0.20503 55 1PY 0.01424 -0.03518 0.00058 -0.00607 0.03058 56 1PZ -0.09902 -0.11940 0.29347 -0.14681 -0.32289 31 32 33 34 35 V V V V V Eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 1 1 C 1S -0.00181 -0.01150 0.01309 0.00280 -0.04747 2 1PX -0.26657 -0.35953 0.11584 -0.00196 -0.41230 3 1PY 0.04743 0.00949 -0.00394 -0.00161 0.00381 4 1PZ -0.12096 -0.18295 0.05280 -0.00359 -0.17665 5 2 C 1S -0.08521 0.01113 0.01578 0.00798 -0.06121 6 1PX 0.44166 -0.03001 -0.05763 -0.01285 0.27773 7 1PY -0.16326 0.00767 0.02333 0.00312 -0.11948 8 1PZ 0.32260 0.00641 -0.05440 -0.01200 0.24671 9 3 C 1S 0.01960 0.02821 -0.01280 -0.01504 -0.01072 10 1PX -0.03478 -0.04977 0.02484 0.01029 -0.03336 11 1PY 0.02180 -0.02714 0.03027 0.00523 -0.09187 12 1PZ 0.00760 0.03877 -0.01127 -0.00471 0.03373 13 4 C 1S 0.02039 -0.02766 0.01281 -0.01505 0.01072 14 1PX -0.03614 0.04881 -0.02487 0.01034 0.03338 15 1PY -0.02107 -0.02773 0.03027 -0.00529 -0.09185 16 1PZ 0.00867 -0.03855 0.01129 -0.00475 -0.03376 17 5 C 1S -0.08491 -0.01351 -0.01579 0.00803 0.06127 18 1PX 0.44055 0.04234 0.05758 -0.01301 -0.27783 19 1PY 0.16295 0.01223 0.02331 -0.00319 -0.11952 20 1PZ 0.32264 0.00260 0.05439 -0.01215 -0.24686 21 6 C 1S -0.00211 0.01145 -0.01310 0.00283 0.04748 22 1PX -0.27631 0.35199 -0.11582 -0.00170 0.41236 23 1PY -0.04771 0.00821 -0.00395 0.00162 0.00387 24 1PZ -0.12594 0.17951 -0.05278 -0.00348 0.17664 25 7 H 1S -0.03506 0.00821 0.00008 0.00181 -0.00144 26 8 H 1S 0.01164 0.01040 0.00469 0.00157 -0.02906 27 9 H 1S -0.08521 -0.00832 0.02290 0.01367 -0.06619 28 10 H 1S -0.08539 0.00593 -0.02289 0.01372 0.06621 29 11 H 1S 0.01195 -0.01010 -0.00469 0.00159 0.02905 30 12 H 1S -0.03482 -0.00918 -0.00008 0.00181 0.00147 31 13 H 1S 0.03886 0.00739 0.00575 -0.00573 -0.02811 32 14 H 1S 0.03907 -0.00630 -0.00575 -0.00571 0.02810 33 15 C 1S 0.04014 0.13053 0.08604 -0.15034 -0.06284 34 1PX 0.17449 0.32244 -0.27138 0.25921 -0.25450 35 1PY 0.03046 0.09903 0.15954 -0.08936 -0.02284 36 1PZ 0.13958 0.40699 0.12289 -0.17229 -0.19422 37 16 C 1S 0.04368 -0.12924 -0.08607 -0.15032 0.06284 38 1PX 0.18350 -0.31752 0.27133 0.25923 0.25420 39 1PY -0.03322 0.09815 0.15961 0.08938 -0.02287 40 1PZ 0.15093 -0.40306 -0.12283 -0.17215 0.19431 41 17 C 1S 0.00826 0.00013 -0.00005 -0.31428 0.00006 42 1PX 0.01278 0.00018 -0.00012 -0.33376 0.00005 43 1PY -0.00123 0.09168 0.65038 -0.00007 0.12109 44 1PZ -0.02557 -0.00035 0.00015 0.29365 -0.00003 45 18 H 1S 0.04773 -0.09480 -0.09656 0.01111 -0.00133 46 19 H 1S 0.04508 0.09598 0.09661 0.01112 0.00137 47 20 H 1S -0.00420 -0.00005 0.00000 0.10149 -0.00004 48 21 H 1S 0.02355 0.00032 0.00001 0.07592 -0.00003 49 22 O 1S 0.00667 -0.02546 -0.19569 0.16674 -0.03475 50 1PX -0.00994 -0.10916 -0.00642 0.14632 0.05698 51 1PY -0.00480 0.04004 0.30250 -0.40202 0.05438 52 1PZ -0.06847 -0.11279 -0.04274 -0.06611 0.04418 53 23 O 1S 0.00598 0.02564 0.19572 0.16672 0.03465 54 1PX -0.01302 0.10888 0.00633 0.14619 -0.05713 55 1PY 0.00374 0.04013 0.30261 0.40203 0.05419 56 1PZ -0.07165 0.11092 0.04281 -0.06604 -0.04409 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 1 1 C 1S 0.00178 -0.01957 -0.00317 -0.00383 -0.00041 2 1PX 0.00684 -0.08121 0.01110 0.00245 -0.00116 3 1PY -0.00168 0.09769 -0.01203 0.01497 -0.00698 4 1PZ -0.00118 -0.00284 -0.10532 0.01009 -0.01045 5 2 C 1S 0.00288 0.06868 0.19564 0.00441 0.01123 6 1PX -0.01965 0.16001 0.31244 0.01176 0.02188 7 1PY 0.00407 0.10717 0.13364 0.00301 -0.00099 8 1PZ -0.01180 -0.00087 -0.28430 0.01129 -0.01321 9 3 C 1S -0.00675 0.15981 -0.13420 0.01481 -0.02473 10 1PX -0.00129 0.07187 0.34732 0.00043 0.02176 11 1PY -0.00123 0.61703 0.09961 0.01539 -0.02444 12 1PZ -0.00747 -0.04871 -0.24846 -0.00688 -0.02775 13 4 C 1S -0.00675 -0.15974 -0.13434 -0.01478 0.02474 14 1PX -0.00128 -0.07214 0.34739 -0.00049 -0.02174 15 1PY 0.00120 0.61705 -0.09918 0.01541 -0.02445 16 1PZ -0.00748 0.04898 -0.24849 0.00690 0.02771 17 5 C 1S 0.00289 -0.06877 0.19565 -0.00443 -0.01120 18 1PX -0.01968 -0.16019 0.31250 -0.01180 -0.02186 19 1PY -0.00410 0.10721 -0.13347 0.00305 -0.00100 20 1PZ -0.01184 0.00102 -0.28438 -0.01123 0.01320 21 6 C 1S 0.00179 0.01957 -0.00315 0.00383 0.00041 22 1PX 0.00688 0.08119 0.01108 -0.00247 0.00115 23 1PY 0.00168 0.09770 0.01212 0.01497 -0.00698 24 1PZ -0.00117 0.00289 -0.10535 -0.01007 0.01045 25 7 H 1S 0.00127 0.05626 0.13477 0.00529 0.00580 26 8 H 1S 0.00526 0.12650 -0.01229 0.01491 0.00486 27 9 H 1S 0.01713 0.04137 -0.12135 -0.00682 0.00117 28 10 H 1S 0.01714 -0.04132 -0.12134 0.00684 -0.00119 29 11 H 1S 0.00527 -0.12649 -0.01239 -0.01493 -0.00489 30 12 H 1S 0.00127 -0.05630 0.13474 -0.00532 -0.00579 31 13 H 1S -0.00999 -0.07476 -0.10069 -0.00043 0.01310 32 14 H 1S -0.00999 0.07482 -0.10064 0.00043 -0.01312 33 15 C 1S -0.12630 0.00443 0.00670 -0.43649 -0.25757 34 1PX 0.26686 -0.02135 -0.01276 0.26819 -0.21908 35 1PY -0.10658 0.00402 0.00605 0.17602 0.46377 36 1PZ -0.23293 -0.00682 -0.00832 -0.09597 0.19882 37 16 C 1S -0.12628 -0.00444 0.00676 0.43661 0.25764 38 1PX 0.26696 0.02137 -0.01277 -0.26812 0.21912 39 1PY 0.10672 0.00403 -0.00604 0.17585 0.46376 40 1PZ -0.23288 0.00681 -0.00828 0.09607 -0.19867 41 17 C 1S 0.27046 0.00000 -0.00253 0.00000 -0.00002 42 1PX 0.35840 0.00000 0.00679 -0.00003 -0.00002 43 1PY 0.00014 -0.02660 0.00004 0.34342 -0.29424 44 1PZ -0.28785 0.00000 -0.00752 0.00005 -0.00005 45 18 H 1S -0.13538 -0.00393 -0.00855 0.12059 0.13273 46 19 H 1S -0.13537 0.00393 -0.00855 -0.12072 -0.13283 47 20 H 1S 0.09457 0.00000 0.00584 0.00000 -0.00003 48 21 H 1S 0.04911 0.00000 0.00353 -0.00001 0.00003 49 22 O 1S 0.02009 0.00060 -0.00252 0.02168 -0.02759 50 1PX 0.32733 -0.01399 0.00077 0.27911 -0.19940 51 1PY 0.16105 -0.00461 0.00618 -0.02861 -0.09161 52 1PZ -0.21530 0.01386 0.00681 -0.20777 0.13270 53 23 O 1S 0.02015 -0.00059 -0.00252 -0.02169 0.02761 54 1PX 0.32733 0.01400 0.00072 -0.27914 0.19938 55 1PY -0.16087 -0.00460 -0.00617 -0.02870 -0.09150 56 1PZ -0.21536 -0.01388 0.00684 0.20779 -0.13273 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 1 1 C 1S 0.05770 -0.02085 0.11076 -0.09943 -0.01119 2 1PX -0.01518 0.01317 -0.01749 -0.05067 0.01333 3 1PY 0.09000 0.01005 0.54198 0.06076 0.00708 4 1PZ -0.09896 0.00526 0.14902 0.15256 -0.01465 5 2 C 1S 0.19497 0.00222 0.02270 0.12229 -0.00886 6 1PX 0.27210 -0.01107 -0.08001 -0.05307 -0.00596 7 1PY 0.12827 0.01259 0.18350 0.13441 0.00357 8 1PZ -0.23930 0.00701 0.21845 0.07462 -0.00234 9 3 C 1S -0.26437 -0.00533 -0.05441 -0.06045 -0.00126 10 1PX 0.36328 0.01978 -0.01186 0.24669 0.00219 11 1PY -0.11457 0.00249 -0.13148 0.03088 -0.00036 12 1PZ -0.23766 0.03903 0.08898 0.30903 0.01228 13 4 C 1S 0.26438 -0.00536 0.05445 -0.06039 -0.00127 14 1PX -0.36321 0.01978 0.01175 0.24667 0.00220 15 1PY -0.11469 -0.00241 -0.13143 -0.03099 0.00036 16 1PZ 0.23755 0.03908 -0.08907 0.30900 0.01228 17 5 C 1S -0.19499 0.00224 -0.02286 0.12231 -0.00886 18 1PX -0.27208 -0.01112 0.07998 -0.05303 -0.00596 19 1PY 0.12815 -0.01272 0.18371 -0.13433 -0.00357 20 1PZ 0.23924 0.00714 -0.21848 0.07452 -0.00235 21 6 C 1S -0.05769 -0.02078 -0.11068 -0.09954 -0.01118 22 1PX 0.01520 0.01317 0.01743 -0.05065 0.01333 23 1PY 0.08999 -0.01040 0.54207 -0.06050 -0.00708 24 1PZ 0.09890 0.00536 -0.14907 0.15251 -0.01465 25 7 H 1S 0.09749 0.01099 0.07508 -0.03023 0.02025 26 8 H 1S -0.02404 0.00789 0.19553 0.03522 0.00918 27 9 H 1S -0.08190 -0.03096 -0.03104 -0.31003 -0.00605 28 10 H 1S 0.08185 -0.03099 0.03117 -0.31003 -0.00605 29 11 H 1S 0.02406 0.00801 -0.19555 0.03508 0.00919 30 12 H 1S -0.09741 0.01104 -0.07504 -0.03027 0.02025 31 13 H 1S 0.03524 0.04556 -0.08722 0.38970 0.01292 32 14 H 1S -0.03529 0.04550 0.08710 0.38974 0.01292 33 15 C 1S 0.02086 -0.00672 0.01457 -0.02868 -0.00121 34 1PX 0.03501 -0.05095 -0.00068 -0.00137 0.00076 35 1PY -0.03482 -0.00072 0.02679 -0.02705 -0.00131 36 1PZ 0.00111 0.04675 -0.00866 -0.00786 -0.01518 37 16 C 1S -0.02085 -0.00669 -0.01455 -0.02867 -0.00123 38 1PX -0.03499 -0.05095 0.00064 -0.00138 0.00074 39 1PY -0.03483 0.00069 0.02677 0.02709 0.00127 40 1PZ -0.00114 0.04673 0.00870 -0.00784 -0.01516 41 17 C 1S -0.00001 -0.50233 -0.00018 0.06041 -0.03902 42 1PX 0.00000 0.32954 0.00011 -0.02070 -0.40812 43 1PY 0.01560 0.00006 -0.01343 -0.00001 0.00006 44 1PZ 0.00000 -0.20639 -0.00008 0.02600 -0.53186 45 18 H 1S -0.00717 0.05449 -0.03292 0.02265 -0.00868 46 19 H 1S 0.00715 0.05444 0.03293 0.02267 -0.00867 47 20 H 1S 0.00001 0.56721 0.00020 -0.04901 -0.46777 48 21 H 1S 0.00001 0.48363 0.00017 -0.06128 0.56002 49 22 O 1S 0.00347 -0.03168 -0.00012 0.00485 -0.00083 50 1PX 0.00857 -0.06207 -0.00982 0.01912 0.05405 51 1PY 0.00259 0.00943 -0.00289 0.00329 0.00107 52 1PZ -0.01476 0.03790 0.00733 -0.01104 0.05933 53 23 O 1S -0.00347 -0.03167 0.00010 0.00485 -0.00083 54 1PX -0.00857 -0.06208 0.00977 0.01912 0.05402 55 1PY 0.00259 -0.00944 -0.00289 -0.00329 -0.00107 56 1PZ 0.01476 0.03790 -0.00730 -0.01104 0.05933 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14059 -0.05436 -0.01981 -0.25226 -0.15070 2 1PX -0.15553 -0.01387 0.01503 -0.00733 0.04152 3 1PY 0.09680 0.02466 -0.07277 -0.08706 0.08150 4 1PZ 0.34753 0.05017 -0.00746 0.10964 -0.09620 5 2 C 1S 0.31182 0.02402 -0.00980 0.18437 -0.16710 6 1PX -0.00162 0.01486 -0.00127 -0.07849 0.06431 7 1PY 0.18279 0.11981 0.00040 0.00082 0.27495 8 1PZ 0.23131 0.02680 -0.04107 0.06899 0.05556 9 3 C 1S -0.06472 -0.10267 -0.05683 -0.07715 -0.17703 10 1PX -0.03225 -0.05438 0.05766 0.19826 -0.10736 11 1PY 0.03040 0.04881 0.01420 0.02278 0.07126 12 1PZ -0.19369 -0.05627 0.12595 0.30433 0.01462 13 4 C 1S -0.06472 -0.10285 0.05629 0.07712 -0.17661 14 1PX -0.03226 -0.05421 -0.05793 -0.19825 -0.10666 15 1PY -0.03039 -0.04886 0.01396 0.02281 -0.07122 16 1PZ -0.19368 -0.05591 -0.12621 -0.30432 0.01544 17 5 C 1S 0.31190 0.02398 0.00992 -0.18438 -0.16803 18 1PX -0.00161 0.01487 0.00136 0.07847 0.06445 19 1PY -0.18279 -0.11980 -0.00019 0.00074 -0.27509 20 1PZ 0.23133 0.02661 0.04121 -0.06894 0.05490 21 6 C 1S -0.14077 -0.05445 0.01956 0.25219 -0.14976 22 1PX -0.15549 -0.01380 -0.01510 0.00733 0.04161 23 1PY -0.09674 -0.02433 -0.07290 -0.08708 -0.08122 24 1PZ 0.34758 0.05016 0.00769 -0.10962 -0.09657 25 7 H 1S -0.18091 0.01237 -0.00938 0.08152 0.23794 26 8 H 1S -0.04450 0.08733 -0.00956 -0.14764 0.38118 27 9 H 1S 0.15586 0.14844 -0.05084 -0.21463 0.20238 28 10 H 1S 0.15590 0.14832 0.05160 0.21465 0.20123 29 11 H 1S -0.04464 0.08728 0.00996 0.14775 0.38196 30 12 H 1S -0.18089 0.01230 0.00943 -0.08148 0.23735 31 13 H 1S -0.11463 0.00144 -0.14001 -0.35360 0.13576 32 14 H 1S -0.11465 0.00103 0.14006 0.35366 0.13530 33 15 C 1S 0.06861 -0.28788 0.10595 -0.02799 0.08289 34 1PX -0.00144 -0.06297 0.11904 -0.01802 0.01285 35 1PY 0.06515 -0.26457 0.33948 -0.07804 0.08405 36 1PZ -0.05050 0.17399 -0.28466 0.09612 -0.04705 37 16 C 1S 0.06858 -0.28727 -0.10720 0.02815 0.08281 38 1PX -0.00136 -0.06264 -0.11944 0.01809 0.01281 39 1PY -0.06524 0.26313 0.34055 -0.07816 -0.08392 40 1PZ -0.05050 0.17259 0.28543 -0.09620 -0.04695 41 17 C 1S -0.03178 0.07610 0.00016 -0.00002 -0.01210 42 1PX -0.00822 0.01281 0.00004 -0.00001 -0.00096 43 1PY 0.00001 0.00015 -0.06356 0.01200 -0.00002 44 1PZ -0.01522 -0.03003 -0.00008 0.00001 0.02884 45 18 H 1S -0.11084 0.47987 -0.46600 0.13018 -0.14711 46 19 H 1S -0.11089 0.47769 0.46807 -0.13045 -0.14688 47 20 H 1S 0.00811 -0.04009 -0.00008 0.00001 0.01183 48 21 H 1S 0.03520 -0.02376 -0.00004 0.00000 -0.02317 49 22 O 1S -0.00107 -0.00326 0.02486 -0.00694 -0.00070 50 1PX -0.01359 0.06045 0.00399 -0.00709 -0.02363 51 1PY -0.00960 0.04947 -0.05635 0.01274 -0.01501 52 1PZ 0.02198 -0.05393 0.02773 -0.00864 0.01385 53 23 O 1S -0.00106 -0.00316 -0.02488 0.00694 -0.00071 54 1PX -0.01359 0.06047 -0.00372 0.00705 -0.02362 55 1PY 0.00961 -0.04922 -0.05657 0.01278 0.01498 56 1PZ 0.02197 -0.05379 -0.02796 0.00867 0.01384 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30051 0.02683 0.21104 0.27913 -0.31025 2 1PX 0.02926 -0.02403 -0.00494 -0.08600 0.08636 3 1PY -0.04556 -0.04489 0.02854 0.18301 0.25097 4 1PZ -0.12415 0.06978 -0.07191 0.17037 -0.10067 5 2 C 1S -0.28346 -0.16811 -0.06241 0.20132 0.11949 6 1PX 0.03043 -0.03766 0.07969 -0.03096 -0.11801 7 1PY 0.01556 0.23348 -0.07727 -0.28175 -0.07773 8 1PZ -0.17182 0.07487 -0.13980 -0.02067 0.18141 9 3 C 1S 0.14369 0.29013 -0.35732 0.11007 0.16077 10 1PX 0.17253 0.11043 -0.17344 0.06851 0.01493 11 1PY -0.01877 -0.18691 0.07768 0.07535 -0.09208 12 1PZ 0.20603 -0.07624 0.12898 -0.01667 -0.03433 13 4 C 1S -0.14425 0.29007 0.35734 -0.11042 0.16033 14 1PX -0.17290 0.11040 0.17343 -0.06857 0.01492 15 1PY -0.01897 0.18698 0.07775 0.07512 0.09230 16 1PZ -0.20594 -0.07620 -0.12896 0.01677 -0.03453 17 5 C 1S 0.28275 -0.16819 0.06238 -0.20138 0.11941 18 1PX -0.03019 -0.03761 -0.07966 0.03118 -0.11782 19 1PY 0.01465 -0.23363 -0.07729 -0.28175 0.07648 20 1PZ 0.17198 0.07477 0.13975 0.02028 0.18165 21 6 C 1S -0.30096 0.02671 -0.21102 -0.27870 -0.31066 22 1PX -0.02905 -0.02399 0.00496 0.08584 0.08594 23 1PY -0.04584 0.04497 0.02853 0.18340 -0.24998 24 1PZ 0.12369 0.06971 0.07187 -0.17020 -0.09987 25 7 H 1S -0.16350 -0.10106 -0.09620 -0.25922 0.41138 26 8 H 1S 0.21955 0.32309 -0.02750 -0.35927 -0.14106 27 9 H 1S -0.31014 -0.27280 0.32959 -0.08903 -0.10993 28 10 H 1S 0.31079 -0.27276 -0.32959 0.08928 -0.10966 29 11 H 1S -0.21821 0.32324 0.02750 0.35928 -0.14003 30 12 H 1S 0.16437 -0.10094 0.09623 0.25866 0.41056 31 13 H 1S -0.08160 -0.27169 -0.32668 0.05132 -0.13120 32 14 H 1S 0.08209 -0.27170 0.32666 -0.05101 -0.13124 33 15 C 1S -0.02073 -0.01837 -0.02270 0.00306 -0.01987 34 1PX -0.02967 0.00660 -0.00786 0.01242 0.00024 35 1PY -0.04283 -0.01626 -0.03871 0.02333 -0.01859 36 1PZ 0.03065 0.00898 0.02842 -0.00086 0.00406 37 16 C 1S 0.02107 -0.01837 0.02275 -0.00304 -0.01987 38 1PX 0.02975 0.00656 0.00788 -0.01243 0.00021 39 1PY -0.04316 0.01633 -0.03875 0.02330 0.01866 40 1PZ -0.03084 0.00901 -0.02845 0.00086 0.00411 41 17 C 1S -0.00002 -0.00031 0.00000 -0.00001 0.01391 42 1PX 0.00000 -0.00087 0.00000 0.00000 0.00217 43 1PY 0.00870 -0.00001 0.00803 -0.00699 -0.00001 44 1PZ 0.00005 -0.00204 0.00000 -0.00001 0.01400 45 18 H 1S 0.07016 0.03482 0.07019 -0.02590 0.03600 46 19 H 1S -0.07075 0.03490 -0.07027 0.02587 0.03608 47 20 H 1S 0.00002 -0.00031 0.00000 0.00000 -0.00188 48 21 H 1S -0.00004 0.00439 0.00000 0.00002 -0.02796 49 22 O 1S -0.00404 0.00142 -0.00121 0.00010 0.00158 50 1PX 0.00102 0.00411 0.00378 -0.00609 0.00542 51 1PY 0.00839 -0.00189 0.00329 -0.00526 0.00099 52 1PZ -0.00065 -0.00572 -0.00625 -0.00134 -0.00656 53 23 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 54 1PX -0.00112 0.00411 -0.00379 0.00609 0.00542 55 1PY 0.00846 0.00188 0.00330 -0.00526 -0.00100 56 1PZ 0.00070 -0.00572 0.00626 0.00135 -0.00657 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00540 2 1PX -0.19481 3 1PY -0.22561 4 1PZ 0.36326 5 2 C 1S 0.06573 6 1PX 0.04385 7 1PY 0.25854 8 1PZ 0.06658 9 3 C 1S -0.09209 10 1PX 0.03125 11 1PY -0.03881 12 1PZ -0.07050 13 4 C 1S 0.09253 14 1PX -0.03121 15 1PY -0.03857 16 1PZ 0.07037 17 5 C 1S -0.06537 18 1PX -0.04424 19 1PY 0.25871 20 1PZ -0.06595 21 6 C 1S 0.00442 22 1PX 0.19510 23 1PY -0.22627 24 1PZ -0.36362 25 7 H 1S -0.39182 26 8 H 1S 0.17084 27 9 H 1S 0.04391 28 10 H 1S -0.04420 29 11 H 1S -0.17120 30 12 H 1S 0.39311 31 13 H 1S 0.00322 32 14 H 1S -0.00359 33 15 C 1S 0.00299 34 1PX 0.00580 35 1PY -0.00576 36 1PZ 0.00641 37 16 C 1S -0.00305 38 1PX -0.00579 39 1PY -0.00570 40 1PZ -0.00640 41 17 C 1S 0.00002 42 1PX 0.00000 43 1PY -0.00035 44 1PZ 0.00002 45 18 H 1S 0.00333 46 19 H 1S -0.00322 47 20 H 1S 0.00000 48 21 H 1S -0.00005 49 22 O 1S 0.00029 50 1PX -0.00081 51 1PY 0.00032 52 1PZ -0.00202 53 23 O 1S -0.00028 54 1PX 0.00082 55 1PY 0.00032 56 1PZ 0.00200 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10351 2 1PX -0.00866 1.05078 3 1PY -0.03653 0.00558 1.00040 4 1PZ 0.06192 -0.01677 -0.03282 1.01972 5 2 C 1S 0.29507 0.09656 -0.21968 -0.44385 1.12078 6 1PX -0.11202 0.49884 0.03715 0.36911 -0.02216 7 1PY 0.23485 -0.03497 -0.04032 -0.35666 -0.05410 8 1PZ 0.41977 0.48030 -0.34673 -0.26912 -0.02304 9 3 C 1S -0.00176 -0.01259 -0.00195 0.00955 0.23066 10 1PX 0.00044 -0.03506 0.00280 -0.04287 -0.36471 11 1PY -0.00033 0.01367 0.00410 -0.01008 -0.16082 12 1PZ -0.01259 -0.01533 0.01464 0.01670 0.27281 13 4 C 1S -0.02084 -0.01557 -0.00963 0.00630 0.00184 14 1PX 0.01591 0.03027 0.01762 0.01073 0.00061 15 1PY 0.00972 -0.03500 -0.00808 -0.03425 0.00160 16 1PZ -0.01037 -0.02629 -0.00879 -0.01236 -0.00418 17 5 C 1S 0.00146 -0.00657 -0.00249 0.00104 -0.03711 18 1PX -0.00400 -0.01692 -0.00312 -0.00025 0.02896 19 1PY 0.00645 -0.00181 0.00803 0.01776 0.03302 20 1PZ -0.00384 -0.02135 -0.02535 0.00890 0.02872 21 6 C 1S 0.28487 0.03215 0.48661 0.01295 0.00146 22 1PX 0.03224 0.50564 0.01553 0.19505 -0.00656 23 1PY -0.48661 -0.01532 -0.64926 -0.01939 0.00249 24 1PZ 0.01284 0.19502 0.01925 0.19073 0.00105 25 7 H 1S 0.57300 -0.34494 -0.39884 0.59712 -0.02033 26 8 H 1S -0.01643 0.00514 0.00645 0.02332 0.56797 27 9 H 1S 0.00108 -0.07279 0.00576 -0.03992 -0.00106 28 10 H 1S 0.00436 0.00756 0.00186 -0.00022 0.01365 29 11 H 1S 0.04544 0.00741 0.06505 0.00130 0.01614 30 12 H 1S -0.01696 -0.00945 -0.02020 -0.00455 0.03781 31 13 H 1S 0.00533 0.00109 0.00189 -0.00035 0.02361 32 14 H 1S 0.03664 0.04717 -0.02822 -0.02639 -0.00819 33 15 C 1S -0.00669 0.05331 -0.00726 0.03004 -0.00522 34 1PX -0.01039 0.17170 -0.02098 0.09444 -0.01248 35 1PY -0.00120 0.03160 -0.00528 0.01675 -0.00191 36 1PZ -0.00914 0.18262 -0.01634 0.09803 -0.01798 37 16 C 1S 0.00077 0.00695 -0.00367 -0.00021 0.02920 38 1PX -0.00511 0.01420 -0.00435 0.01319 0.09381 39 1PY -0.00076 -0.01643 0.00613 -0.00797 -0.02353 40 1PZ -0.00098 -0.03726 0.00144 -0.01401 0.10394 41 17 C 1S -0.00459 0.01089 -0.00006 0.00064 0.00132 42 1PX 0.00135 -0.00179 0.00058 -0.00127 0.00254 43 1PY -0.00208 0.00808 0.00072 0.00356 -0.00309 44 1PZ -0.00618 0.00309 0.00337 -0.00558 -0.00274 45 18 H 1S 0.00339 -0.02471 0.00320 -0.01308 0.01334 46 19 H 1S 0.00536 0.05433 -0.00676 0.02253 -0.00147 47 20 H 1S 0.00284 -0.01003 0.00154 -0.00331 -0.00283 48 21 H 1S 0.00275 -0.00433 0.00038 0.00440 0.00345 49 22 O 1S 0.00008 0.00267 -0.00045 0.00146 0.00098 50 1PX 0.00262 -0.04423 0.00522 -0.02398 0.00505 51 1PY 0.00037 -0.00370 0.00146 -0.00174 -0.00112 52 1PZ 0.00472 -0.06600 0.00834 -0.03516 -0.00028 53 23 O 1S -0.00273 0.00654 0.00010 0.00281 -0.00319 54 1PX -0.00422 0.02545 -0.00115 0.01374 -0.02940 55 1PY -0.00295 0.00973 0.00066 0.00624 0.00035 56 1PZ -0.00006 -0.00222 0.00070 -0.00453 -0.03081 6 7 8 9 10 6 1PX 0.95952 7 1PY 0.00256 1.04873 8 1PZ 0.00043 0.01329 0.96770 9 3 C 1S 0.28653 0.19506 -0.25472 1.08631 10 1PX -0.28753 -0.25912 0.37725 0.02859 1.07750 11 1PY -0.22653 -0.01955 0.14806 -0.02409 -0.01952 12 1PZ 0.33023 0.17807 -0.16595 -0.02399 0.05633 13 4 C 1S 0.00220 -0.00758 -0.00016 0.20037 -0.02266 14 1PX 0.02397 -0.01459 0.00525 -0.02259 0.07802 15 1PY 0.02142 0.01422 -0.00210 -0.43805 0.01346 16 1PZ 0.00321 0.00453 0.00881 0.01291 -0.01291 17 5 C 1S 0.02900 -0.03304 0.02873 0.00184 0.00061 18 1PX -0.22132 0.06999 -0.11726 0.00220 0.02398 19 1PY -0.07002 0.03510 -0.05248 0.00758 0.01460 20 1PZ -0.11729 0.05249 -0.11437 -0.00016 0.00526 21 6 C 1S -0.00400 -0.00645 -0.00385 -0.02084 0.01591 22 1PX -0.01695 0.00182 -0.02138 -0.01557 0.03027 23 1PY 0.00311 0.00803 0.02535 0.00963 -0.01761 24 1PZ -0.00026 -0.01775 0.00890 0.00630 0.01071 25 7 H 1S 0.00030 -0.01480 -0.01280 0.03988 -0.05576 26 8 H 1S -0.10783 -0.79150 -0.07576 -0.02348 0.02838 27 9 H 1S 0.03056 -0.01007 0.02294 0.50298 0.73368 28 10 H 1S 0.05374 0.00096 0.00061 -0.00454 -0.00346 29 11 H 1S -0.01037 0.01199 -0.01095 0.03433 -0.00282 30 12 H 1S 0.00321 0.02141 0.06558 0.00805 -0.00656 31 13 H 1S 0.01230 0.01902 -0.02609 -0.00622 0.00949 32 14 H 1S -0.00980 -0.00405 -0.00426 0.50989 -0.08086 33 15 C 1S 0.00480 -0.00832 0.00433 -0.01117 0.00911 34 1PX -0.00833 0.00808 -0.00816 -0.02416 0.02778 35 1PY -0.01456 0.01012 -0.01085 -0.00376 0.00622 36 1PZ 0.01827 -0.00246 0.00914 -0.02464 0.03054 37 16 C 1S -0.12717 0.05932 -0.08634 -0.01588 0.01302 38 1PX -0.25822 0.12214 -0.20732 -0.00050 0.00014 39 1PY 0.08476 -0.02076 0.05693 0.01167 -0.01518 40 1PZ -0.28667 0.10816 -0.19156 0.00279 0.01845 41 17 C 1S -0.00595 0.00223 -0.00307 -0.00202 0.00303 42 1PX -0.00964 0.00287 -0.00489 -0.00286 0.00375 43 1PY 0.01645 -0.00204 0.00652 0.00406 -0.00719 44 1PZ 0.01565 -0.00379 0.00974 0.00228 -0.00375 45 18 H 1S -0.04586 0.01972 -0.03006 0.00112 0.00005 46 19 H 1S 0.00249 -0.00573 -0.00652 -0.00529 -0.00013 47 20 H 1S 0.00745 -0.00220 0.00562 0.00280 -0.00358 48 21 H 1S -0.01064 0.00529 -0.00824 0.00005 0.00102 49 22 O 1S -0.00556 0.00218 -0.00367 -0.00041 0.00103 50 1PX -0.01160 0.00687 -0.00860 0.00935 -0.00962 51 1PY 0.00927 -0.00543 0.00697 -0.00097 -0.00031 52 1PZ 0.01181 -0.00824 0.01186 0.00590 -0.00927 53 23 O 1S 0.00868 0.00213 0.00100 0.00485 -0.00754 54 1PX 0.07242 -0.02507 0.04953 0.00955 -0.01269 55 1PY 0.01539 -0.00145 0.00071 0.00547 -0.00837 56 1PZ 0.07954 -0.03578 0.06456 -0.00378 -0.00117 11 12 13 14 15 11 1PY 1.00092 12 1PZ 0.01448 1.09980 13 4 C 1S 0.43805 0.01302 1.08632 14 1PX -0.01332 -0.01291 0.02859 1.07749 15 1PY -0.74642 -0.00570 0.02411 0.01952 1.00094 16 1PZ 0.00549 0.07246 -0.02398 0.05634 -0.01449 17 5 C 1S -0.00160 -0.00418 0.23065 -0.36476 0.16068 18 1PX -0.02143 0.00320 0.28659 -0.28770 0.22642 19 1PY 0.01422 -0.00453 -0.19494 0.25899 -0.01939 20 1PZ 0.00209 0.00881 -0.25474 0.37733 -0.14794 21 6 C 1S -0.00971 -0.01037 -0.00176 0.00044 0.00033 22 1PX 0.03501 -0.02628 -0.01260 -0.03505 -0.01367 23 1PY -0.00809 0.00879 0.00194 -0.00280 0.00410 24 1PZ 0.03425 -0.01235 0.00955 -0.04287 0.01007 25 7 H 1S -0.02269 0.04141 0.00805 -0.00656 -0.00362 26 8 H 1S 0.00581 -0.01894 0.03433 -0.00281 -0.06312 27 9 H 1S -0.25446 0.32325 -0.00454 -0.00346 0.00142 28 10 H 1S -0.00142 -0.00839 0.50299 0.73361 0.25451 29 11 H 1S 0.06312 0.00264 -0.02348 0.02839 -0.00580 30 12 H 1S 0.00361 0.00253 0.03987 -0.05576 0.02267 31 13 H 1S -0.01089 0.00351 0.50989 -0.08085 0.27759 32 14 H 1S -0.27740 -0.79233 -0.00622 0.00949 0.01089 33 15 C 1S -0.00331 -0.00592 -0.01588 0.01304 -0.00637 34 1PX -0.00134 -0.01602 -0.00050 0.00014 -0.00137 35 1PY -0.00256 0.00044 -0.01167 0.01518 -0.00278 36 1PZ -0.00696 -0.01718 0.00278 0.01847 0.00530 37 16 C 1S 0.00637 0.01649 -0.01116 0.00911 0.00331 38 1PX 0.00137 0.00612 -0.02417 0.02780 0.00135 39 1PY -0.00278 -0.01202 0.00376 -0.00623 -0.00257 40 1PZ -0.00530 0.00302 -0.02465 0.03057 0.00696 41 17 C 1S 0.00148 0.00005 -0.00202 0.00303 -0.00148 42 1PX 0.00132 0.00074 -0.00286 0.00375 -0.00132 43 1PY -0.00284 -0.00218 -0.00407 0.00720 -0.00284 44 1PZ -0.00061 -0.00122 0.00228 -0.00375 0.00061 45 18 H 1S -0.00102 0.00531 -0.00529 -0.00012 0.00260 46 19 H 1S -0.00260 -0.00929 0.00112 0.00005 0.00102 47 20 H 1S -0.00063 0.00093 0.00280 -0.00358 0.00063 48 21 H 1S -0.00060 -0.00043 0.00005 0.00102 0.00060 49 22 O 1S 0.00142 -0.00004 0.00486 -0.00755 0.00206 50 1PX 0.00330 0.00504 0.00956 -0.01270 0.00414 51 1PY -0.00189 -0.00110 -0.00547 0.00838 -0.00330 52 1PZ 0.00043 0.00587 -0.00378 -0.00116 -0.00149 53 23 O 1S -0.00206 -0.00078 -0.00041 0.00103 -0.00142 54 1PX -0.00413 -0.00150 0.00935 -0.00963 -0.00330 55 1PY -0.00329 -0.00309 0.00097 0.00032 -0.00189 56 1PZ 0.00149 0.00176 0.00591 -0.00928 -0.00044 16 17 18 19 20 16 1PZ 1.09982 17 5 C 1S 0.27281 1.12079 18 1PX 0.33031 -0.02216 0.95943 19 1PY -0.17795 0.05410 -0.00259 1.04872 20 1PZ -0.16597 -0.02303 0.00038 -0.01328 0.96763 21 6 C 1S -0.01259 0.29505 -0.11195 -0.23496 0.41973 22 1PX -0.01532 0.09644 0.49881 0.03496 0.48018 23 1PY -0.01465 0.21977 -0.03709 -0.04049 0.34689 24 1PZ 0.01670 -0.44382 0.36896 0.35676 -0.26905 25 7 H 1S 0.00253 0.03781 0.00322 -0.02142 0.06558 26 8 H 1S 0.00262 0.01613 -0.01036 -0.01199 -0.01095 27 9 H 1S -0.00839 0.01365 0.05376 -0.00095 0.00061 28 10 H 1S 0.32338 -0.00107 0.03055 0.01007 0.02295 29 11 H 1S -0.01895 0.56797 -0.10792 0.79151 -0.07553 30 12 H 1S 0.04141 -0.02033 0.00030 0.01480 -0.01280 31 13 H 1S -0.79227 -0.00819 -0.00980 0.00405 -0.00426 32 14 H 1S 0.00352 0.02360 0.01229 -0.01901 -0.02609 33 15 C 1S 0.01648 0.02927 -0.12730 -0.05937 -0.08646 34 1PX 0.00610 0.09389 -0.25823 -0.12215 -0.20740 35 1PY 0.01201 0.02356 -0.08477 -0.02074 -0.05696 36 1PZ 0.00302 0.10400 -0.28666 -0.10816 -0.19158 37 16 C 1S -0.00592 -0.00522 0.00482 0.00833 0.00434 38 1PX -0.01602 -0.01249 -0.00832 -0.00809 -0.00816 39 1PY -0.00044 0.00191 0.01457 0.01014 0.01086 40 1PZ -0.01719 -0.01800 0.01828 0.00245 0.00914 41 17 C 1S 0.00005 0.00132 -0.00595 -0.00223 -0.00307 42 1PX 0.00074 0.00254 -0.00964 -0.00288 -0.00490 43 1PY 0.00218 0.00310 -0.01646 -0.00204 -0.00653 44 1PZ -0.00121 -0.00274 0.01565 0.00379 0.00974 45 18 H 1S -0.00929 -0.00149 0.00253 0.00574 -0.00648 46 19 H 1S 0.00531 0.01334 -0.04583 -0.01971 -0.03005 47 20 H 1S 0.00093 -0.00283 0.00744 0.00220 0.00562 48 21 H 1S -0.00043 0.00345 -0.01064 -0.00529 -0.00824 49 22 O 1S -0.00078 -0.00319 0.00868 -0.00213 0.00099 50 1PX -0.00149 -0.02941 0.07239 0.02506 0.04952 51 1PY 0.00309 -0.00035 -0.01541 -0.00146 -0.00072 52 1PZ 0.00177 -0.03082 0.07948 0.03576 0.06455 53 23 O 1S -0.00004 0.00098 -0.00556 -0.00218 -0.00367 54 1PX 0.00504 0.00505 -0.01159 -0.00686 -0.00859 55 1PY 0.00110 0.00113 -0.00928 -0.00543 -0.00698 56 1PZ 0.00588 -0.00028 0.01182 0.00825 0.01188 21 22 23 24 25 21 6 C 1S 1.10352 22 1PX -0.00866 1.05087 23 1PY 0.03652 -0.00555 1.00039 24 1PZ 0.06192 -0.01675 0.03281 1.01976 25 7 H 1S -0.01696 -0.00945 0.02020 -0.00455 0.85669 26 8 H 1S 0.04544 0.00744 -0.06506 0.00129 -0.01397 27 9 H 1S 0.00436 0.00756 -0.00185 -0.00022 0.00081 28 10 H 1S 0.00107 -0.07278 -0.00577 -0.03991 0.00076 29 11 H 1S -0.01643 0.00516 -0.00645 0.02333 -0.01228 30 12 H 1S 0.57301 -0.34500 0.39864 0.59721 -0.01381 31 13 H 1S 0.03664 0.04715 0.02824 -0.02640 0.00776 32 14 H 1S 0.00532 0.00109 -0.00189 -0.00035 -0.00976 33 15 C 1S 0.00076 0.00697 0.00367 -0.00019 0.00332 34 1PX -0.00511 0.01423 0.00435 0.01321 0.00546 35 1PY 0.00076 0.01643 0.00613 0.00798 0.00024 36 1PZ -0.00099 -0.03723 -0.00145 -0.01399 0.00300 37 16 C 1S -0.00669 0.05327 0.00726 0.03001 0.00788 38 1PX -0.01039 0.17180 0.02101 0.09449 0.01741 39 1PY 0.00121 -0.03163 -0.00528 -0.01676 -0.00340 40 1PZ -0.00914 0.18276 0.01637 0.09810 0.01893 41 17 C 1S -0.00459 0.01089 0.00006 0.00064 -0.00111 42 1PX 0.00135 -0.00179 -0.00058 -0.00127 0.00259 43 1PY 0.00208 -0.00807 0.00072 -0.00356 -0.00225 44 1PZ -0.00618 0.00309 -0.00336 -0.00558 -0.00282 45 18 H 1S 0.00537 0.05436 0.00677 0.02252 0.00312 46 19 H 1S 0.00339 -0.02468 -0.00320 -0.01306 0.00035 47 20 H 1S 0.00284 -0.01004 -0.00154 -0.00332 0.00080 48 21 H 1S 0.00275 -0.00432 -0.00038 0.00441 0.01145 49 22 O 1S -0.00274 0.00654 -0.00010 0.00281 0.00056 50 1PX -0.00422 0.02546 0.00116 0.01375 0.00047 51 1PY 0.00295 -0.00972 0.00066 -0.00624 -0.00073 52 1PZ -0.00006 -0.00222 -0.00070 -0.00453 -0.00172 53 23 O 1S 0.00008 0.00267 0.00045 0.00146 0.00046 54 1PX 0.00262 -0.04428 -0.00523 -0.02401 -0.00213 55 1PY -0.00037 0.00371 0.00147 0.00175 -0.00127 56 1PZ 0.00472 -0.06607 -0.00836 -0.03520 -0.00412 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S 0.00517 0.85782 28 10 H 1S -0.00392 -0.03023 0.85782 29 11 H 1S 0.00767 -0.00392 0.00516 0.86794 30 12 H 1S -0.01228 0.00077 0.00081 -0.01397 0.85668 31 13 H 1S -0.00775 0.04076 0.02118 -0.00581 -0.00976 32 14 H 1S -0.00582 0.02117 0.04077 -0.00775 0.00776 33 15 C 1S 0.00797 0.00449 0.02582 -0.00293 0.00789 34 1PX -0.01121 0.01258 0.03688 -0.00961 0.01741 35 1PY -0.01298 0.00007 0.01444 0.00465 0.00340 36 1PZ -0.01061 0.00696 0.03784 0.00240 0.01893 37 16 C 1S -0.00294 0.02580 0.00449 0.00798 0.00331 38 1PX -0.00961 0.03688 0.01258 -0.01122 0.00546 39 1PY -0.00464 -0.01444 -0.00008 0.01300 -0.00024 40 1PZ 0.00240 0.03784 0.00697 -0.01062 0.00300 41 17 C 1S -0.00043 0.00110 0.00110 -0.00043 -0.00111 42 1PX -0.00020 0.00247 0.00247 -0.00020 0.00259 43 1PY -0.00156 -0.00561 0.00561 0.00156 0.00226 44 1PZ 0.00087 -0.00349 -0.00349 0.00087 -0.00282 45 18 H 1S -0.00183 0.00820 0.00427 0.00998 0.00034 46 19 H 1S 0.00999 0.00427 0.00820 -0.00183 0.00312 47 20 H 1S 0.00032 -0.00223 -0.00223 0.00032 0.00080 48 21 H 1S -0.00063 0.00154 0.00154 -0.00063 0.01145 49 22 O 1S -0.00010 0.00166 -0.00378 -0.00037 0.00046 50 1PX 0.00079 -0.00203 -0.01612 -0.00048 -0.00213 51 1PY 0.00183 -0.00137 0.00635 0.00397 0.00127 52 1PZ 0.00678 -0.00318 -0.00863 0.00528 -0.00411 53 23 O 1S -0.00037 -0.00378 0.00166 -0.00010 0.00056 54 1PX -0.00047 -0.01612 -0.00204 0.00080 0.00047 55 1PY -0.00397 -0.00635 0.00137 -0.00183 0.00073 56 1PZ 0.00528 -0.00863 -0.00318 0.00679 -0.00172 31 32 33 34 35 31 13 H 1S 0.87073 32 14 H 1S -0.02455 0.87074 33 15 C 1S -0.01117 0.00241 1.12967 34 1PX -0.00858 0.00351 0.11544 0.88918 35 1PY -0.00758 -0.00067 0.02267 0.09276 0.97600 36 1PZ -0.02462 0.00328 -0.07087 0.10939 -0.04775 37 16 C 1S 0.00242 -0.01117 0.32546 0.06846 -0.49082 38 1PX 0.00352 -0.00859 0.06855 0.40122 0.02117 39 1PY 0.00067 0.00759 0.49075 -0.02119 -0.61328 40 1PZ 0.00328 -0.02462 0.05575 0.26841 0.08033 41 17 C 1S -0.00039 -0.00039 0.02047 -0.02565 0.05032 42 1PX -0.00117 -0.00117 -0.00005 0.01306 0.02223 43 1PY -0.00326 0.00326 0.04268 0.05694 -0.01922 44 1PZ 0.00169 0.00169 -0.00422 -0.01430 -0.02570 45 18 H 1S 0.02587 -0.00322 0.61445 0.24199 0.50182 46 19 H 1S -0.00321 0.02588 -0.04439 -0.00525 0.02988 47 20 H 1S 0.00128 0.00129 0.03211 -0.04840 0.01117 48 21 H 1S -0.00057 -0.00057 0.02194 -0.02797 0.00716 49 22 O 1S 0.00339 -0.00024 0.08769 -0.24103 0.09825 50 1PX 0.01060 0.00021 0.34559 -0.38860 0.24671 51 1PY -0.00498 0.00041 -0.16197 0.28730 0.02774 52 1PZ 0.00484 -0.00089 -0.18271 0.40625 -0.12232 53 23 O 1S -0.00024 0.00339 0.01849 0.03477 -0.03308 54 1PX 0.00021 0.01060 -0.00776 -0.10087 0.02472 55 1PY -0.00041 0.00498 -0.06708 0.02390 0.04237 56 1PZ -0.00089 0.00485 -0.02775 -0.06382 -0.05321 36 37 38 39 40 36 1PZ 0.99902 37 16 C 1S 0.05547 1.12965 38 1PX 0.26837 0.11536 0.88919 39 1PY -0.08059 -0.02259 -0.09280 0.97599 40 1PZ 0.43122 -0.07098 0.10931 0.04774 0.99903 41 17 C 1S 0.03118 0.02047 -0.02564 -0.05033 0.03118 42 1PX -0.00049 -0.00005 0.01307 -0.02223 -0.00050 43 1PY -0.04432 -0.04268 -0.05692 -0.01924 0.04432 44 1PZ -0.01057 -0.00423 -0.01433 0.02569 -0.01056 45 18 H 1S -0.49922 -0.04439 -0.00531 -0.02984 -0.04031 46 19 H 1S -0.04023 0.61448 0.24226 -0.50173 -0.49914 47 20 H 1S 0.02818 0.03211 -0.04838 -0.01118 0.02819 48 21 H 1S 0.02283 0.02194 -0.02799 -0.00718 0.02282 49 22 O 1S 0.15510 0.01849 0.03477 0.03308 -0.01743 50 1PX 0.43710 -0.00773 -0.10084 -0.02472 -0.05854 51 1PY -0.17268 0.06708 -0.02387 0.04234 0.00793 52 1PZ -0.03828 -0.02768 -0.06378 0.05323 -0.12609 53 23 O 1S -0.01744 0.08771 -0.24102 -0.09833 0.15510 54 1PX -0.05854 0.34557 -0.38840 -0.24686 0.43709 55 1PY -0.00789 0.16209 -0.28744 0.02759 0.17278 56 1PZ -0.12612 -0.18271 0.40626 0.12243 -0.03818 41 42 43 44 45 41 17 C 1S 1.12671 42 1PX -0.10466 0.96824 43 1PY -0.00002 0.00001 0.68783 44 1PZ 0.09257 0.10660 -0.00004 1.00378 45 18 H 1S 0.04625 0.04688 0.07265 -0.03713 0.82534 46 19 H 1S 0.04626 0.04690 -0.07264 -0.03716 0.01516 47 20 H 1S 0.55895 -0.75651 -0.00003 -0.26897 -0.00002 48 21 H 1S 0.56385 0.15191 -0.00011 0.78525 -0.00525 49 22 O 1S 0.06169 0.11719 0.23989 -0.10045 -0.00811 50 1PX -0.15616 -0.05269 -0.29535 0.13721 -0.00771 51 1PY -0.33905 -0.39037 -0.45653 0.33696 0.03742 52 1PZ 0.13024 0.13665 0.29148 -0.01243 0.02355 53 23 O 1S 0.06168 0.11722 -0.23983 -0.10051 0.02159 54 1PX -0.15620 -0.05280 0.29537 0.13734 0.05723 55 1PY 0.33898 0.39039 -0.45629 -0.33705 0.04116 56 1PZ 0.13032 0.13679 -0.29155 -0.01260 -0.00636 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S -0.00002 0.87190 48 21 H 1S -0.00525 -0.05730 0.87367 49 22 O 1S 0.02159 -0.00215 0.00456 1.85725 50 1PX 0.05722 0.03679 -0.04896 -0.09307 1.45282 51 1PY -0.04116 0.04613 0.03787 0.25198 -0.00775 52 1PZ -0.00641 0.05988 -0.07382 0.02950 0.30469 53 23 O 1S -0.00810 -0.00215 0.00455 0.02559 -0.03799 54 1PX -0.00771 0.03679 -0.04895 -0.03799 -0.01384 55 1PY -0.03743 -0.04614 -0.03787 -0.00504 -0.01996 56 1PZ 0.02353 0.05987 -0.07381 0.03847 0.02587 51 52 53 54 55 51 1PY 1.40149 52 1PZ 0.06699 1.71435 53 23 O 1S 0.00503 0.03848 1.85724 54 1PX 0.01993 0.02585 -0.09304 1.45284 55 1PY 0.16330 0.02525 -0.25200 0.00768 1.40154 56 1PZ -0.02520 0.02803 0.02947 0.30470 -0.06699 56 56 1PZ 1.71423 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10351 2 1PX 0.00000 1.05078 3 1PY 0.00000 0.00000 1.00040 4 1PZ 0.00000 0.00000 0.00000 1.01972 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12078 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95952 7 1PY 0.00000 1.04873 8 1PZ 0.00000 0.00000 0.96770 9 3 C 1S 0.00000 0.00000 0.00000 1.08631 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07750 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00092 12 1PZ 0.00000 1.09980 13 4 C 1S 0.00000 0.00000 1.08632 14 1PX 0.00000 0.00000 0.00000 1.07749 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00094 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09982 17 5 C 1S 0.00000 1.12079 18 1PX 0.00000 0.00000 0.95943 19 1PY 0.00000 0.00000 0.00000 1.04872 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96763 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10352 22 1PX 0.00000 1.05087 23 1PY 0.00000 0.00000 1.00039 24 1PZ 0.00000 0.00000 0.00000 1.01976 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85669 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S 0.00000 0.85782 28 10 H 1S 0.00000 0.00000 0.85782 29 11 H 1S 0.00000 0.00000 0.00000 0.86794 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85668 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.87073 32 14 H 1S 0.00000 0.87074 33 15 C 1S 0.00000 0.00000 1.12967 34 1PX 0.00000 0.00000 0.00000 0.88918 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97600 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.99902 37 16 C 1S 0.00000 1.12965 38 1PX 0.00000 0.00000 0.88919 39 1PY 0.00000 0.00000 0.00000 0.97599 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99903 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12671 42 1PX 0.00000 0.96824 43 1PY 0.00000 0.00000 0.68783 44 1PZ 0.00000 0.00000 0.00000 1.00378 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.82534 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.87190 48 21 H 1S 0.00000 0.00000 0.87367 49 22 O 1S 0.00000 0.00000 0.00000 1.85725 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45282 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40149 52 1PZ 0.00000 1.71435 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45284 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40154 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71423 Gross orbital populations: 1 1 1 C 1S 1.10351 2 1PX 1.05078 3 1PY 1.00040 4 1PZ 1.01972 5 2 C 1S 1.12078 6 1PX 0.95952 7 1PY 1.04873 8 1PZ 0.96770 9 3 C 1S 1.08631 10 1PX 1.07750 11 1PY 1.00092 12 1PZ 1.09980 13 4 C 1S 1.08632 14 1PX 1.07749 15 1PY 1.00094 16 1PZ 1.09982 17 5 C 1S 1.12079 18 1PX 0.95943 19 1PY 1.04872 20 1PZ 0.96763 21 6 C 1S 1.10352 22 1PX 1.05087 23 1PY 1.00039 24 1PZ 1.01976 25 7 H 1S 0.85669 26 8 H 1S 0.86793 27 9 H 1S 0.85782 28 10 H 1S 0.85782 29 11 H 1S 0.86794 30 12 H 1S 0.85668 31 13 H 1S 0.87073 32 14 H 1S 0.87074 33 15 C 1S 1.12967 34 1PX 0.88918 35 1PY 0.97600 36 1PZ 0.99902 37 16 C 1S 1.12965 38 1PX 0.88919 39 1PY 0.97599 40 1PZ 0.99903 41 17 C 1S 1.12671 42 1PX 0.96824 43 1PY 0.68783 44 1PZ 1.00378 45 18 H 1S 0.82534 46 19 H 1S 0.82533 47 20 H 1S 0.87190 48 21 H 1S 0.87367 49 22 O 1S 1.85725 50 1PX 1.45282 51 1PY 1.40149 52 1PZ 1.71435 53 23 O 1S 1.85724 54 1PX 1.45284 55 1PY 1.40154 56 1PZ 1.71423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174540 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857823 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856684 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993867 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873675 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425904 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425855 Mulliken charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264569 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006133 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006875 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 APT charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264569 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006133 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006875 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= 0.0000 Z= -0.8202 Tot= 1.4154 N-N= 3.821406705399D+02 E-N=-6.880740043595D+02 KE=-3.752889511826D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118411 3 O -1.057411 -0.868338 4 O -0.964277 -0.969575 5 O -0.953676 -0.967514 6 O -0.944923 -0.984037 7 O -0.867809 -0.803182 8 O -0.801060 -0.735983 9 O -0.787716 -0.817662 10 O -0.765502 -0.794923 11 O -0.658261 -0.633338 12 O -0.634244 -0.606787 13 O -0.621550 -0.602741 14 O -0.602478 -0.640977 15 O -0.583670 -0.555604 16 O -0.567797 -0.543443 17 O -0.552636 -0.507328 18 O -0.528804 -0.499506 19 O -0.502938 -0.527598 20 O -0.499280 -0.493963 21 O -0.493852 -0.487845 22 O -0.486214 -0.342753 23 O -0.463791 -0.415826 24 O -0.461717 -0.470796 25 O -0.443936 -0.403921 26 O -0.429388 -0.448083 27 O -0.423914 -0.445382 28 O -0.388794 -0.382058 29 O -0.308450 -0.370858 30 O -0.298957 -0.302331 31 V 0.016331 -0.300418 32 V 0.017869 -0.285197 33 V 0.061146 -0.190744 34 V 0.083466 -0.151131 35 V 0.089342 -0.257395 36 V 0.113460 -0.133736 37 V 0.143966 -0.214546 38 V 0.148814 -0.227470 39 V 0.162433 -0.159732 40 V 0.168111 -0.154209 41 V 0.173744 -0.219009 42 V 0.184890 -0.270750 43 V 0.185579 -0.196648 44 V 0.188632 -0.267241 45 V 0.192295 -0.245692 46 V 0.199766 -0.226001 47 V 0.207496 -0.259820 48 V 0.208363 -0.240241 49 V 0.212164 -0.257046 50 V 0.217984 -0.270275 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261827 54 V 0.236027 -0.243497 55 V 0.239531 -0.246721 56 V 0.241071 -0.215530 Total kinetic energy from orbitals=-3.752889511826D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.130 -0.001 83.073 0.865 0.006 68.597 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 -0.000016766 0.000030865 0.000029056 2 6 0.000001817 -0.000017014 -0.000037490 3 6 0.000004372 0.000004109 0.000001115 4 6 -0.000007559 0.000002459 0.000003596 5 6 0.000003566 0.000006718 -0.000030629 6 6 -0.000009840 -0.000021533 0.000016297 7 1 -0.000001088 0.000000751 0.000000231 8 1 0.000002083 -0.000001756 -0.000000383 9 1 0.000001848 -0.000002354 -0.000004488 10 1 -0.000001358 0.000002608 0.000000575 11 1 0.000001434 -0.000004010 -0.000003520 12 1 -0.000001721 -0.000000823 0.000000388 13 1 -0.000005393 -0.000002984 -0.000004046 14 1 -0.000003448 0.000002215 -0.000000478 15 6 -0.000005439 0.000032241 -0.000011838 16 6 0.000006224 -0.000028020 0.000008461 17 6 0.000000627 -0.000002172 0.000001645 18 1 0.000017935 0.000002606 0.000019894 19 1 0.000009436 -0.000003063 0.000002987 20 1 0.000000780 0.000000231 -0.000001410 21 1 -0.000001193 -0.000000187 0.000000225 22 8 0.000007733 -0.000000276 0.000003432 23 8 -0.000004050 -0.000000611 0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037490 RMS 0.000011384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037104 RMS 0.000005685 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09662 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04631 0.05592 0.05693 0.05786 Eigenvalues --- 0.06609 0.06666 0.06880 0.07120 0.07185 Eigenvalues --- 0.07811 0.08531 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20081 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31241 0.32359 Eigenvalues --- 0.32603 0.34188 0.34696 0.38082 0.42073 Eigenvalues --- 0.49372 0.51821 0.57763 Eigenvectors required to have negative eigenvalues: R15 R6 R17 R2 R13 1 0.59115 0.59088 -0.15914 0.15655 -0.14131 R1 D67 D69 D73 D76 1 -0.14126 -0.13936 0.13936 0.11095 -0.11090 RFO step: Lambda0=9.840682276D-09 Lambda=-5.55862191D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013985 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00004 0.00000 0.00008 0.00008 2.62360 R2 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.85366 0.00000 0.00000 0.00002 0.00002 2.85367 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R6 4.04824 -0.00002 0.00000 -0.00039 -0.00039 4.04785 R7 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R8 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R9 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R10 2.85371 -0.00001 0.00000 -0.00004 -0.00004 2.85367 R11 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R12 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R13 2.62359 0.00002 0.00000 0.00001 0.00001 2.62360 R14 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R15 4.04753 -0.00003 0.00000 0.00032 0.00032 4.04785 R16 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R17 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R18 2.02817 -0.00001 0.00000 -0.00005 -0.00005 2.02812 R19 2.66733 0.00000 0.00000 -0.00006 -0.00006 2.66726 R20 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R21 2.66722 0.00000 0.00000 0.00004 0.00004 2.66726 R22 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R23 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R24 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R25 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A5 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A6 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A7 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01603 A8 1.66228 -0.00001 0.00000 0.00001 0.00001 1.66230 A9 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A10 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A11 1.87868 0.00000 0.00000 0.00006 0.00006 1.87874 A12 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A13 1.90599 0.00000 0.00000 0.00006 0.00006 1.90605 A14 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A15 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A17 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A18 1.92720 0.00000 0.00000 -0.00007 -0.00007 1.92713 A19 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A20 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A21 1.83852 0.00000 0.00000 0.00003 0.00003 1.83855 A22 2.09440 0.00000 0.00000 0.00010 0.00010 2.09449 A23 2.01606 0.00000 0.00000 -0.00003 -0.00003 2.01603 A24 1.66242 -0.00001 0.00000 -0.00013 -0.00013 1.66230 A25 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A26 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A27 1.71223 0.00000 0.00000 0.00005 0.00005 1.71228 A28 2.06023 0.00000 0.00000 0.00001 0.00001 2.06025 A29 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A30 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A31 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88255 A32 1.53368 -0.00001 0.00000 -0.00054 -0.00054 1.53314 A33 1.77891 0.00000 0.00000 -0.00005 -0.00005 1.77887 A34 2.29931 0.00001 0.00000 0.00022 0.00022 2.29954 A35 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A36 1.94721 0.00000 0.00000 0.00012 0.00012 1.94733 A37 1.88248 0.00000 0.00000 0.00006 0.00006 1.88255 A38 1.53317 0.00000 0.00000 -0.00003 -0.00003 1.53314 A39 1.77881 0.00000 0.00000 0.00005 0.00005 1.77887 A40 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A41 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A42 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A43 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A44 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A45 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A46 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A47 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A48 1.85871 0.00000 0.00000 0.00002 0.00002 1.85873 A49 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A50 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 D1 0.61843 0.00000 0.00000 -0.00006 -0.00006 0.61837 D2 -2.95047 0.00000 0.00000 -0.00016 -0.00016 -2.95063 D3 -1.13618 0.00000 0.00000 -0.00008 -0.00008 -1.13626 D4 -2.71455 0.00000 0.00000 -0.00007 -0.00007 -2.71462 D5 -0.00026 0.00000 0.00000 -0.00017 -0.00017 -0.00043 D6 1.81404 0.00000 0.00000 -0.00009 -0.00009 1.81394 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.95173 0.00000 0.00000 -0.00006 -0.00006 2.95167 D9 -2.95163 0.00000 0.00000 -0.00005 -0.00005 -2.95167 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.58844 0.00000 0.00000 0.00002 0.00002 -0.58842 D12 1.51545 0.00000 0.00000 0.00013 0.00013 1.51558 D13 -2.76321 0.00000 0.00000 0.00012 0.00012 -2.76308 D14 2.96158 0.00000 0.00000 0.00011 0.00011 2.96169 D15 -1.21771 0.00000 0.00000 0.00023 0.00023 -1.21749 D16 0.78681 0.00000 0.00000 0.00022 0.00022 0.78703 D17 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D18 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99033 D19 -0.98595 0.00000 0.00000 0.00014 0.00014 -0.98582 D20 0.99931 0.00000 0.00000 0.00002 0.00002 0.99933 D21 -2.95431 0.00000 0.00000 0.00000 0.00000 -2.95431 D22 -1.00654 0.00000 0.00000 0.00001 0.00001 -1.00654 D23 -1.11678 0.00000 0.00000 -0.00001 -0.00001 -1.11678 D24 1.21278 0.00000 0.00000 -0.00003 -0.00003 1.21276 D25 -3.12263 0.00000 0.00000 -0.00002 -0.00002 -3.12265 D26 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D27 -0.82469 0.00000 0.00000 -0.00001 -0.00001 -0.82470 D28 1.12308 0.00000 0.00000 -0.00001 -0.00001 1.12307 D29 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D30 2.08814 0.00000 0.00000 0.00017 0.00017 2.08831 D31 -2.18130 0.00000 0.00000 0.00019 0.00019 -2.18111 D32 -2.08831 0.00000 0.00000 0.00000 0.00000 -2.08831 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D34 2.01369 0.00000 0.00000 0.00008 0.00008 2.01377 D35 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D36 -2.01384 0.00000 0.00000 0.00007 0.00007 -2.01377 D37 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D38 0.58864 0.00000 0.00000 -0.00022 -0.00022 0.58842 D39 -2.96170 0.00000 0.00000 0.00001 0.00001 -2.96169 D40 -1.18884 0.00000 0.00000 -0.00001 -0.00001 -1.18885 D41 -1.51529 0.00000 0.00000 -0.00029 -0.00029 -1.51558 D42 1.21755 0.00000 0.00000 -0.00007 -0.00007 1.21749 D43 2.99042 0.00000 0.00000 -0.00008 -0.00008 2.99033 D44 2.76340 0.00000 0.00000 -0.00032 -0.00032 2.76309 D45 -0.78694 0.00000 0.00000 -0.00009 -0.00009 -0.78703 D46 0.98592 0.00000 0.00000 -0.00011 -0.00011 0.98582 D47 -0.61856 0.00000 0.00000 0.00020 0.00020 -0.61837 D48 2.71443 0.00000 0.00000 0.00019 0.00019 2.71462 D49 2.95066 0.00000 0.00000 -0.00003 -0.00003 2.95063 D50 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00043 D51 1.13627 0.00000 0.00000 -0.00001 -0.00001 1.13626 D52 -1.81393 0.00000 0.00000 -0.00001 -0.00001 -1.81394 D53 1.11676 0.00000 0.00000 0.00002 0.00002 1.11678 D54 -1.21277 0.00000 0.00000 0.00001 0.00001 -1.21276 D55 3.12264 0.00000 0.00000 0.00001 0.00001 3.12265 D56 -0.99931 0.00000 0.00000 -0.00003 -0.00003 -0.99933 D57 2.95435 0.00000 0.00000 -0.00003 -0.00003 2.95431 D58 1.00657 0.00000 0.00000 -0.00004 -0.00004 1.00654 D59 -3.12891 0.00000 0.00000 -0.00003 -0.00003 -3.12894 D60 0.82474 0.00000 0.00000 -0.00003 -0.00003 0.82470 D61 -1.12304 0.00000 0.00000 -0.00004 -0.00004 -1.12307 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.80765 0.00001 0.00000 0.00000 0.00000 -1.80765 D64 1.91994 0.00000 0.00000 0.00008 0.00008 1.92002 D65 1.80837 -0.00001 0.00000 -0.00072 -0.00072 1.80765 D66 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D67 -2.55487 -0.00001 0.00000 -0.00064 -0.00064 -2.55551 D68 -1.92009 0.00000 0.00000 0.00007 0.00007 -1.92002 D69 2.55545 0.00001 0.00000 0.00006 0.00006 2.55552 D70 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D71 -1.89173 0.00000 0.00000 -0.00017 -0.00017 -1.89190 D72 0.09675 0.00000 0.00000 -0.00024 -0.00024 0.09651 D73 2.77795 0.00001 0.00000 0.00042 0.00042 2.77837 D74 1.89181 0.00000 0.00000 0.00009 0.00009 1.89190 D75 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D76 -2.77846 0.00000 0.00000 0.00008 0.00008 -2.77838 D77 -2.17576 0.00000 0.00000 0.00025 0.00025 -2.17551 D78 1.88870 0.00000 0.00000 0.00026 0.00026 1.88896 D79 -0.15290 0.00000 0.00000 0.00024 0.00024 -0.15266 D80 2.17568 0.00000 0.00000 -0.00017 -0.00017 2.17551 D81 -1.88880 0.00000 0.00000 -0.00016 -0.00016 -1.88896 D82 0.15281 0.00000 0.00000 -0.00015 -0.00015 0.15266 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.287277D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1113 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,15) 2.1419 -DE/DX = 0.0 ! ! R16 R(6,12) 1.086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4115 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0438 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.146 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5327 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5114 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2417 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.1023 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8091 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6403 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.096 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2053 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.4192 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3421 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8082 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2059 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.4202 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6433 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.095 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3396 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0003 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5114 -DE/DX = 0.0 ! ! A24 A(4,5,15) 95.2498 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.1225 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.5403 -DE/DX = 0.0 ! ! A27 A(11,5,15) 98.1035 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.0426 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1474 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.8893 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.8653 -DE/DX = 0.0 ! ! A32 A(5,15,18) 87.8736 -DE/DX = 0.0 ! ! A33 A(5,15,22) 101.9242 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.7409 -DE/DX = 0.0 ! ! A35 A(16,15,22) 109.2152 -DE/DX = 0.0 ! ! A36 A(18,15,22) 111.5669 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.8583 -DE/DX = 0.0 ! ! A38 A(2,16,19) 87.8443 -DE/DX = 0.0 ! ! A39 A(2,16,23) 101.9185 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.7551 -DE/DX = 0.0 ! ! A41 A(15,16,23) 109.2187 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5729 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.3553 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.0674 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.0666 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.7147 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.7127 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.4965 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A50 A(16,23,17) 107.1298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.4332 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0495 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.0981 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.5321 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0148 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 103.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.1217 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.1158 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.7151 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.829 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.32 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.6861 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.7698 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.0812 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.1139 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.342 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -56.4911 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.2563 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.2696 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6707 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -63.9867 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 69.4874 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -178.9137 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 179.2747 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -47.2512 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 64.3477 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0067 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.6413 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.9795 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6512 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0032 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.376 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.9674 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.3845 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0054 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.7265 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.693 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -68.1154 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -86.8197 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.7607 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 171.3384 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 158.3312 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.0884 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 56.4893 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.4411 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 155.5251 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.0601 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.0264 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 65.1033 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -103.9305 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 63.9859 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -69.4866 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 178.9142 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -57.256 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 169.2715 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 57.6723 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -179.2736 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 47.2539 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -64.3453 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -103.5705 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 110.0045 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 103.6118 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0414 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -146.3835 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -110.0131 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 146.4165 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0084 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -108.3882 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 5.5434 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 159.1651 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 108.3925 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -5.53 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -159.1939 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -124.6617 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 108.2143 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -8.7606 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 124.6574 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -108.2205 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 8.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786378 -0.015480 0.000000 2 6 0 -2.396123 -0.668015 -1.161593 3 6 0 -1.305748 -0.082411 -2.026764 4 6 0 -1.305878 1.460156 -2.026573 5 6 0 -2.396483 2.045351 -1.161361 6 6 0 -2.786535 1.392479 0.000156 7 1 0 -3.248042 -0.561026 0.817730 8 1 0 -2.550482 -1.741381 -1.263848 9 1 0 -0.332165 -0.447943 -1.634975 10 1 0 -0.332385 1.825765 -1.634642 11 1 0 -2.550948 3.118749 -1.263272 12 1 0 -3.248277 1.937761 0.818009 13 1 0 -1.368306 1.846052 -3.060841 14 1 0 -1.368209 -0.468047 -3.061134 15 6 0 -4.009425 1.388497 -2.408164 16 6 0 -4.009421 -0.010842 -2.408421 17 6 0 -5.790759 0.688553 -1.124129 18 1 0 -3.682561 2.103170 -3.139117 19 1 0 -3.682107 -0.725420 -3.139215 20 1 0 -6.836397 0.688510 -1.456365 21 1 0 -5.624157 0.688405 -0.038985 22 8 0 -5.136213 1.852909 -1.696145 23 8 0 -5.136033 -0.475585 -1.696451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510090 0.000000 4 C 2.911422 2.542821 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510887 1.388346 7 H 1.086019 2.157529 3.477459 3.993399 3.381591 8 H 2.152137 1.089219 2.209883 3.518612 3.791248 9 H 2.980491 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177689 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381576 3.993400 3.477451 2.157553 13 H 3.852918 3.314224 2.189109 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731416 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639367 3.415162 2.701822 2.359843 19 H 3.340811 2.359669 2.701498 3.414847 3.638943 20 H 4.361107 4.652213 5.613177 5.613129 4.651976 21 H 2.924032 3.677000 4.816023 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798062 23 O 2.934369 2.798251 3.864554 4.304203 3.761193 6 7 8 9 10 6 C 0.000000 7 H 2.167394 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980462 4.495771 4.216868 2.273708 0.000000 11 H 2.152152 4.284537 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284522 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852882 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182412 3.782878 16 C 3.044011 3.360127 2.536398 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341104 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361010 4.428221 4.930568 6.605184 6.605097 21 H 2.923927 2.817971 4.105073 5.643018 5.642921 22 O 2.934352 3.963816 4.448798 5.326963 4.804298 23 O 3.447938 3.145301 2.911092 4.804341 5.326825 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936630 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293804 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329810 3.460269 1.073261 19 H 4.424513 4.789610 3.460099 2.329477 2.260579 20 H 4.930357 4.428093 5.815004 5.814980 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631186 1.411489 23 O 4.448544 3.963631 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260487 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063870 1.097151 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921975 1.865072 22 O 2.291411 1.453051 2.063469 3.293122 2.074595 23 O 1.411433 1.453078 3.292999 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533414 1.0814204 0.9942853 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C9H12O2|QL2415|20-Nov-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid =ultrafine pop=full||Title Card Required||0,1|C,-2.78637769,-0.0154798 8,0.|C,-2.39612269,-0.66801488,-1.161593|C,-1.30574769,-0.08241088,-2. 026764|C,-1.30587769,1.46015612,-2.026573|C,-2.39648269,2.04535112,-1. 161361|C,-2.78653469,1.39247912,0.000156|H,-3.24804169,-0.56102588,0.8 1773|H,-2.55048169,-1.74138088,-1.263848|H,-0.33216469,-0.44794288,-1. 634975|H,-0.33238469,1.82576512,-1.634642|H,-2.55094769,3.11874912,-1. 263272|H,-3.24827669,1.93776112,0.818009|H,-1.36830569,1.84605212,-3.0 60841|H,-1.36820869,-0.46804688,-3.061134|C,-4.00942469,1.38849712,-2. 408164|C,-4.00942069,-0.01084188,-2.408421|C,-5.79075869,0.68855312,-1 .124129|H,-3.68256069,2.10317012,-3.139117|H,-3.68210669,-0.72541988,- 3.139215|H,-6.83639669,0.68851012,-1.456365|H,-5.62415669,0.68840512,- 0.038985|O,-5.13621269,1.85290912,-1.696145|O,-5.13603269,-0.47558488, -1.696451||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RMSD=4.838 e-009|RMSF=1.138e-005|Dipole=0.4538127,-0.0000194,-0.3227002|Polar=0., 0.,0.,0.,0.,0.|PG=C01 [X(C9H12O2)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 23:37:46 2017. 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=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_bb_ts_pm6_orbital.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.78637769,-0.01547988,0. C,0,-2.39612269,-0.66801488,-1.161593 C,0,-1.30574769,-0.08241088,-2.026764 C,0,-1.30587769,1.46015612,-2.026573 C,0,-2.39648269,2.04535112,-1.161361 C,0,-2.78653469,1.39247912,0.000156 H,0,-3.24804169,-0.56102588,0.81773 H,0,-2.55048169,-1.74138088,-1.263848 H,0,-0.33216469,-0.44794288,-1.634975 H,0,-0.33238469,1.82576512,-1.634642 H,0,-2.55094769,3.11874912,-1.263272 H,0,-3.24827669,1.93776112,0.818009 H,0,-1.36830569,1.84605212,-3.060841 H,0,-1.36820869,-0.46804688,-3.061134 C,0,-4.00942469,1.38849712,-2.408164 C,0,-4.00942069,-0.01084188,-2.408421 C,0,-5.79075869,0.68855312,-1.124129 H,0,-3.68256069,2.10317012,-3.139117 H,0,-3.68210669,-0.72541988,-3.139215 H,0,-6.83639669,0.68851012,-1.456365 H,0,-5.62415669,0.68840512,-0.038985 O,0,-5.13621269,1.85290912,-1.696145 O,0,-5.13603269,-0.47558488,-1.696451 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.1422 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5426 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1113 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1057 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(5,15) 2.1419 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.086 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0438 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.146 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0044 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1253 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 97.5327 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5114 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 95.2417 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 98.1023 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8091 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.6403 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 111.096 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2053 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.4192 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3421 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8082 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2059 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.4202 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 107.6433 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 111.095 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3396 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.0003 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5114 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 95.2498 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 120.1225 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 97.5403 calculate D2E/DX2 analytically ! ! A27 A(11,5,15) 98.1035 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.0426 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1474 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.8893 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 107.8653 calculate D2E/DX2 analytically ! ! A32 A(5,15,18) 87.8736 calculate D2E/DX2 analytically ! ! A33 A(5,15,22) 101.9242 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7409 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 109.2152 calculate D2E/DX2 analytically ! ! A36 A(18,15,22) 111.5669 calculate D2E/DX2 analytically ! ! A37 A(2,16,15) 107.8583 calculate D2E/DX2 analytically ! ! A38 A(2,16,19) 87.8443 calculate D2E/DX2 analytically ! ! A39 A(2,16,23) 101.9185 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7551 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 109.2187 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5729 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3553 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.0674 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.0666 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.7147 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.7127 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4965 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.1296 calculate D2E/DX2 analytically ! ! A50 A(16,23,17) 107.1298 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 35.4332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.0495 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -65.0981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -155.5321 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 103.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0036 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.1217 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.1158 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.7151 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 86.829 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -158.32 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 169.6861 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -69.7698 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 45.0812 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 68.1139 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -171.342 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,14) -56.4911 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,15) 57.2563 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,19) -169.2696 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,23) -57.6707 calculate D2E/DX2 analytically ! ! D23 D(3,2,16,15) -63.9867 calculate D2E/DX2 analytically ! ! D24 D(3,2,16,19) 69.4874 calculate D2E/DX2 analytically ! ! D25 D(3,2,16,23) -178.9137 calculate D2E/DX2 analytically ! ! D26 D(8,2,16,15) 179.2747 calculate D2E/DX2 analytically ! ! D27 D(8,2,16,19) -47.2512 calculate D2E/DX2 analytically ! ! D28 D(8,2,16,23) 64.3477 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0067 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.6413 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.9795 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -119.6512 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0032 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.376 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.9674 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.3845 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0054 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 33.7265 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.693 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,15) -68.1154 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -86.8197 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 69.7607 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,15) 171.3384 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 158.3312 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -45.0884 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,15) 56.4893 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -35.4411 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 155.5251 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 169.0601 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.0264 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) 65.1033 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,12) -103.9305 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,16) 63.9859 calculate D2E/DX2 analytically ! ! D54 D(4,5,15,18) -69.4866 calculate D2E/DX2 analytically ! ! D55 D(4,5,15,22) 178.9142 calculate D2E/DX2 analytically ! ! D56 D(6,5,15,16) -57.256 calculate D2E/DX2 analytically ! ! D57 D(6,5,15,18) 169.2715 calculate D2E/DX2 analytically ! ! D58 D(6,5,15,22) 57.6723 calculate D2E/DX2 analytically ! ! D59 D(11,5,15,16) -179.2736 calculate D2E/DX2 analytically ! ! D60 D(11,5,15,18) 47.2539 calculate D2E/DX2 analytically ! ! D61 D(11,5,15,22) -64.3453 calculate D2E/DX2 analytically ! ! D62 D(5,15,16,2) -0.0001 calculate D2E/DX2 analytically ! ! D63 D(5,15,16,19) -103.5705 calculate D2E/DX2 analytically ! ! D64 D(5,15,16,23) 110.0045 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,2) 103.6118 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.0414 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,23) -146.3835 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,2) -110.0131 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,19) 146.4165 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0084 calculate D2E/DX2 analytically ! ! D71 D(5,15,22,17) -108.3882 calculate D2E/DX2 analytically ! ! D72 D(16,15,22,17) 5.5434 calculate D2E/DX2 analytically ! ! D73 D(18,15,22,17) 159.1651 calculate D2E/DX2 analytically ! ! D74 D(2,16,23,17) 108.3925 calculate D2E/DX2 analytically ! ! D75 D(15,16,23,17) -5.53 calculate D2E/DX2 analytically ! ! D76 D(19,16,23,17) -159.1939 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,15) -124.6617 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,15) 108.2143 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,15) -8.7606 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,16) 124.6574 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,16) -108.2205 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,16) 8.7556 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 -2.786378 -0.015480 0.000000 2 6 0 -2.396123 -0.668015 -1.161593 3 6 0 -1.305748 -0.082411 -2.026764 4 6 0 -1.305878 1.460156 -2.026573 5 6 0 -2.396483 2.045351 -1.161361 6 6 0 -2.786535 1.392479 0.000156 7 1 0 -3.248042 -0.561026 0.817730 8 1 0 -2.550482 -1.741381 -1.263848 9 1 0 -0.332165 -0.447943 -1.634975 10 1 0 -0.332385 1.825765 -1.634642 11 1 0 -2.550948 3.118749 -1.263272 12 1 0 -3.248277 1.937761 0.818009 13 1 0 -1.368306 1.846052 -3.060841 14 1 0 -1.368209 -0.468047 -3.061134 15 6 0 -4.009425 1.388497 -2.408164 16 6 0 -4.009421 -0.010842 -2.408421 17 6 0 -5.790759 0.688553 -1.124129 18 1 0 -3.682561 2.103170 -3.139117 19 1 0 -3.682107 -0.725420 -3.139215 20 1 0 -6.836397 0.688510 -1.456365 21 1 0 -5.624157 0.688405 -0.038985 22 8 0 -5.136213 1.852909 -1.696145 23 8 0 -5.136033 -0.475585 -1.696451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388308 0.000000 3 C 2.510880 1.510090 0.000000 4 C 2.911422 2.542821 1.542567 0.000000 5 C 2.397457 2.713366 2.542832 1.510121 0.000000 6 C 1.407959 2.397440 2.911432 2.510887 1.388346 7 H 1.086019 2.157529 3.477459 3.993399 3.381591 8 H 2.152137 1.089219 2.209883 3.518612 3.791248 9 H 2.980491 2.128954 1.111295 2.177684 3.271427 10 H 3.476251 3.271350 2.177689 1.111291 2.129017 11 H 3.387429 3.791291 3.518646 2.209923 1.089233 12 H 2.167404 3.381576 3.993400 3.477451 2.157553 13 H 3.852918 3.314224 2.189109 1.105678 2.169076 14 H 3.403904 2.169067 1.105684 2.189102 3.314160 15 C 3.044051 2.895846 3.101436 2.731284 2.141858 16 C 2.701175 2.142239 2.731416 3.101417 2.895627 17 C 3.284149 3.655849 4.639446 4.639389 3.655598 18 H 3.891770 3.639367 3.415162 2.701822 2.359843 19 H 3.340811 2.359669 2.701498 3.414847 3.638943 20 H 4.361107 4.652213 5.613177 5.613129 4.651976 21 H 2.924032 3.677000 4.816023 4.815977 3.676807 22 O 3.448117 3.761502 4.304327 3.864570 2.798062 23 O 2.934369 2.798251 3.864554 4.304203 3.761193 6 7 8 9 10 6 C 0.000000 7 H 2.167394 0.000000 8 H 3.387404 2.492548 0.000000 9 H 3.476311 3.811940 2.594542 0.000000 10 H 2.980462 4.495771 4.216868 2.273708 0.000000 11 H 2.152152 4.284537 4.860130 4.216925 2.594561 12 H 1.086012 2.498787 4.284522 4.495823 3.811885 13 H 3.403940 4.936673 4.182870 2.892939 1.762835 14 H 3.852882 4.311381 2.499877 1.762873 2.892989 15 C 2.701015 3.845353 3.637872 4.182412 3.782878 16 C 3.044011 3.360127 2.536398 3.783053 4.182398 17 C 3.284036 3.434774 4.052591 5.599003 5.598904 18 H 3.341104 4.789925 4.424795 4.471663 3.682944 19 H 3.891426 3.984075 2.414488 3.682641 4.471345 20 H 4.361010 4.428221 4.930568 6.605184 6.605097 21 H 2.923927 2.817971 4.105073 5.643018 5.642921 22 O 2.934352 3.963816 4.448798 5.326963 4.804298 23 O 3.447938 3.145301 2.911092 4.804341 5.326825 11 12 13 14 15 11 H 0.000000 12 H 2.492535 0.000000 13 H 2.499931 4.311401 0.000000 14 H 4.182856 4.936630 2.314099 0.000000 15 C 2.536081 3.359945 2.758778 3.293804 0.000000 16 C 3.637698 3.845289 3.293812 2.758817 1.399339 17 C 4.052356 3.434623 4.964751 4.964742 2.304738 18 H 2.414693 3.984320 2.329810 3.460269 1.073261 19 H 4.424513 4.789610 3.460099 2.329477 2.260579 20 H 4.930357 4.428093 5.815004 5.814980 3.063931 21 H 4.104883 2.817824 5.346403 5.346387 2.951355 22 O 2.910898 3.145230 4.007439 4.631186 1.411489 23 O 4.448544 3.963631 4.631126 4.007358 2.291415 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260487 3.241268 0.000000 19 H 1.073227 3.241343 2.828590 0.000000 20 H 3.063870 1.097151 3.844424 3.844571 0.000000 21 H 2.951363 1.097859 3.922011 3.921975 1.865072 22 O 2.291411 1.453051 2.063469 3.293122 2.074595 23 O 1.411433 1.453078 3.292999 2.063465 2.074607 21 22 23 21 H 0.000000 22 O 2.083348 0.000000 23 O 2.083346 2.328494 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600482 -0.704174 1.452421 2 6 0 0.990737 -1.356709 0.290828 3 6 0 2.081112 -0.771105 -0.574343 4 6 0 2.080982 0.771462 -0.574152 5 6 0 0.990377 1.356657 0.291060 6 6 0 0.600325 0.703785 1.452577 7 1 0 0.138818 -1.249720 2.270151 8 1 0 0.836378 -2.430075 0.188573 9 1 0 3.054695 -1.136637 -0.182554 10 1 0 3.054475 1.137071 -0.182221 11 1 0 0.835912 2.430055 0.189149 12 1 0 0.138583 1.249067 2.270430 13 1 0 2.018554 1.157358 -1.608420 14 1 0 2.018651 -1.156741 -1.608713 15 6 0 -0.622565 0.699803 -0.955743 16 6 0 -0.622561 -0.699536 -0.956000 17 6 0 -2.403899 -0.000141 0.328292 18 1 0 -0.295701 1.414476 -1.686696 19 1 0 -0.295247 -1.414114 -1.686794 20 1 0 -3.449537 -0.000184 -0.003944 21 1 0 -2.237297 -0.000289 1.413436 22 8 0 -1.749353 1.164215 -0.243724 23 8 0 -1.749173 -1.164279 -0.244030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533414 1.0814204 0.9942853 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.134746177027 -1.330696155845 2.744677804425 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 1.872221265721 -2.563808587977 0.549585156548 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 3.932731382875 -1.457177377741 -1.085351091567 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 3.932485678989 1.457851793882 -1.084990153876 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 1.871540894852 2.563710050297 0.550023573010 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 1.134449453981 1.329960760483 2.744972601701 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 0.262327665580 -2.361628700554 4.289963555069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.580525057052 -4.592176372279 0.356351210829 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 5.772536629865 -2.147932725624 -0.344977179690 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.772120831910 2.148752700521 -0.344347900888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 1.579644320257 4.592138297930 0.357439693082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 0.261883515971 2.360394393855 4.290490788660 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 31 - 31 3.814513846086 2.187089548060 -3.039473421883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.814697208761 -2.185923806322 -3.040027111640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 -1.176477736562 1.322435839716 -1.806092638650 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 C16 Shell 16 SP 6 bf 37 - 40 -1.176470141835 -1.321931637350 -1.806578298266 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 C17 Shell 17 SP 6 bf 41 - 44 -4.542711129841 -0.000266674242 0.620381856390 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 H18 Shell 18 S 6 bf 45 - 45 -0.558794312157 2.672972092652 -3.187393624661 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 46 - 46 -0.557936304082 -2.672288349556 -3.187578817822 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 H20 Shell 20 S 6 bf 47 - 47 -6.518680583978 -0.000347959233 -0.007453195095 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 -4.227878976646 -0.000546349444 2.671006831134 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 O22 Shell 22 SP 6 bf 49 - 52 -3.305798478272 2.200047303697 -0.460571727239 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 O23 Shell 23 SP 6 bf 53 - 56 -3.305458267960 -2.200168658366 -0.461149983435 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1406705399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ql2415\Desktop\computational\Ex2\endo\endo_bb_ts_pm6_orbital.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375377214E-02 A.U. after 2 cycles NFock= 1 Conv=0.35D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.75D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.52D-09 Max=4.26D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 1 1 C 1S 0.07833 0.31894 -0.02256 0.34723 -0.26107 2 1PX -0.00693 0.04181 0.00276 -0.00624 0.03273 3 1PY 0.01519 0.05629 0.01636 0.08238 -0.06037 4 1PZ -0.03269 -0.10651 0.01277 0.00626 -0.00114 5 2 C 1S 0.07846 0.34278 -0.04739 0.07202 -0.02297 6 1PX -0.01941 0.03423 0.01567 -0.03916 0.12765 7 1PY 0.02805 0.10656 0.00219 0.03777 -0.01317 8 1PZ -0.00057 0.01498 0.00397 0.14886 -0.11346 9 3 C 1S 0.05196 0.35854 -0.01638 -0.16214 0.36147 10 1PX -0.01963 -0.06176 0.00806 -0.01088 0.05264 11 1PY 0.00818 0.05600 0.01025 -0.02747 0.06885 12 1PZ 0.00953 0.05337 -0.00312 0.05526 -0.03079 13 4 C 1S 0.05195 0.35853 0.01634 -0.16222 0.36136 14 1PX -0.01963 -0.06175 -0.00806 -0.01086 0.05268 15 1PY -0.00819 -0.05603 0.01025 0.02740 -0.06890 16 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03083 17 5 C 1S 0.07847 0.34277 0.04738 0.07182 -0.02317 18 1PX -0.01942 0.03426 -0.01569 -0.03914 0.12764 19 1PY -0.02806 -0.10655 0.00220 -0.03781 0.01322 20 1PZ -0.00058 0.01496 -0.00396 0.14883 -0.11344 21 6 C 1S 0.07833 0.31892 0.02255 0.34712 -0.26115 22 1PX -0.00693 0.04182 -0.00277 -0.00624 0.03270 23 1PY -0.01518 -0.05626 0.01637 -0.08246 0.06032 24 1PZ -0.03269 -0.10652 -0.01276 0.00628 -0.00109 25 7 H 1S 0.02534 0.09113 -0.01099 0.14476 -0.11118 26 8 H 1S 0.02763 0.10993 -0.02649 0.00904 -0.00927 27 9 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 28 10 H 1S 0.01688 0.13861 0.00627 -0.06361 0.16934 29 11 H 1S 0.02763 0.10992 0.02649 0.00895 -0.00936 30 12 H 1S 0.02534 0.09112 0.01099 0.14471 -0.11121 31 13 H 1S 0.02105 0.13599 0.00916 -0.09980 0.16259 32 14 H 1S 0.02105 0.13600 -0.00917 -0.09977 0.16264 33 15 C 1S 0.29771 0.08226 0.15947 -0.34022 -0.26030 34 1PX -0.13707 0.09792 -0.12180 -0.00283 0.00099 35 1PY -0.07178 -0.01741 0.11263 0.07175 0.05840 36 1PZ 0.09571 -0.00356 0.07639 0.05885 0.00781 37 16 C 1S 0.29775 0.08223 -0.15944 -0.34021 -0.26026 38 1PX -0.13710 0.09793 0.12177 -0.00284 0.00099 39 1PY 0.07172 0.01743 0.11271 -0.07179 -0.05842 40 1PZ 0.09577 -0.00357 -0.07637 0.05881 0.00779 41 17 C 1S 0.32743 -0.12251 0.00008 0.32593 0.30483 42 1PX 0.15186 -0.02440 0.00000 -0.02603 -0.03260 43 1PY 0.00001 0.00000 0.24858 -0.00001 0.00001 44 1PZ -0.11812 0.03799 0.00002 0.03215 0.00048 45 18 H 1S 0.07465 0.05558 0.06660 -0.15768 -0.09789 46 19 H 1S 0.07466 0.05559 -0.06660 -0.15766 -0.09786 47 20 H 1S 0.09841 -0.04771 0.00003 0.15057 0.14905 48 21 H 1S 0.10656 -0.03308 0.00003 0.16316 0.12529 49 22 O 1S 0.46974 -0.14650 0.62347 0.04737 0.07254 50 1PX 0.06625 0.03275 0.06257 -0.16031 -0.15756 51 1PY -0.21020 0.05234 -0.08802 -0.04666 -0.05143 52 1PZ -0.02414 -0.00929 -0.02663 0.13815 0.10535 53 23 O 1S 0.46985 -0.14657 -0.62339 0.04740 0.07253 54 1PX 0.06624 0.03275 -0.06258 -0.16031 -0.15755 55 1PY 0.21024 -0.05235 -0.08797 0.04660 0.05137 56 1PZ -0.02412 -0.00930 0.02665 0.13817 0.10536 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S -0.22647 -0.04020 -0.13046 0.27367 -0.19908 2 1PX -0.03162 -0.01985 -0.01666 -0.02371 0.07301 3 1PY 0.16126 -0.00341 0.08820 -0.18278 -0.22224 4 1PZ 0.09488 -0.00558 0.01032 -0.01481 -0.21608 5 2 C 1S -0.45038 -0.01731 -0.08678 0.05577 0.36694 6 1PX -0.02343 -0.03107 -0.02983 -0.18349 -0.01681 7 1PY 0.01794 0.00424 -0.00679 0.00334 -0.13521 8 1PZ -0.01945 -0.02971 -0.10394 0.23224 -0.02723 9 3 C 1S -0.24934 -0.05797 -0.00992 -0.35332 -0.14475 10 1PX 0.06395 -0.03201 -0.00618 -0.02914 -0.16662 11 1PY 0.14717 -0.00951 0.00651 0.19066 -0.15115 12 1PZ -0.05246 -0.01772 -0.03332 0.03597 0.11404 13 4 C 1S 0.24943 -0.05800 0.00993 0.35337 -0.14466 14 1PX -0.06397 -0.03201 0.00619 0.02916 -0.16664 15 1PY 0.14712 0.00949 0.00648 0.19063 0.15113 16 1PZ 0.05249 -0.01772 0.03330 -0.03596 0.11407 17 5 C 1S 0.45041 -0.01735 0.08669 -0.05587 0.36695 18 1PX 0.02347 -0.03108 0.02985 0.18349 -0.01677 19 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 20 1PZ 0.01947 -0.02973 0.10395 -0.23222 -0.02723 21 6 C 1S 0.22651 -0.04023 0.13052 -0.27364 -0.19913 22 1PX 0.03159 -0.01985 0.01662 0.02374 0.07297 23 1PY 0.16127 0.00338 0.08815 -0.18282 0.22227 24 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21603 25 7 H 1S -0.10204 -0.01394 -0.07694 0.17635 -0.13885 26 8 H 1S -0.21565 -0.00746 -0.02309 0.02649 0.25166 27 9 H 1S -0.11723 -0.04284 -0.01536 -0.19979 -0.09840 28 10 H 1S 0.11727 -0.04286 0.01536 0.19983 -0.09835 29 11 H 1S 0.21565 -0.00748 0.02303 -0.02656 0.25165 30 12 H 1S 0.10205 -0.01396 0.07697 -0.17632 -0.13889 31 13 H 1S 0.11795 -0.01046 -0.01813 0.21522 -0.09224 32 14 H 1S -0.11792 -0.01044 0.01815 -0.21518 -0.09228 33 15 C 1S 0.08311 0.24791 -0.34475 -0.06164 -0.04214 34 1PX 0.05075 0.12911 0.02474 0.01350 0.06122 35 1PY 0.05954 -0.21361 -0.23461 -0.04148 0.08073 36 1PZ 0.00336 -0.09963 0.04238 -0.01750 0.03665 37 16 C 1S -0.08331 0.24790 0.34477 0.06167 -0.04208 38 1PX -0.05072 0.12911 -0.02465 -0.01350 0.06119 39 1PY 0.05950 0.21366 -0.23463 -0.04147 -0.08078 40 1PZ -0.00329 -0.09956 -0.04244 0.01745 0.03660 41 17 C 1S 0.00013 0.44580 0.00004 0.00000 0.03930 42 1PX -0.00001 -0.09702 -0.00004 -0.00001 -0.02292 43 1PY -0.06679 -0.00006 0.28200 0.06820 0.00004 44 1PZ 0.00001 0.08249 0.00005 0.00000 0.01775 45 18 H 1S 0.07475 0.10068 -0.25990 -0.02604 0.01397 46 19 H 1S -0.07487 0.10066 0.25993 0.02605 0.01405 47 20 H 1S 0.00006 0.23734 0.00002 0.00001 0.02863 48 21 H 1S 0.00007 0.23522 0.00002 -0.00001 0.01921 49 22 O 1S -0.09226 -0.37008 0.11792 0.03476 0.03687 50 1PX 0.05362 -0.09852 -0.30255 -0.08122 -0.01440 51 1PY 0.02195 -0.16919 -0.06448 -0.01492 0.03685 52 1PZ -0.02384 0.07997 0.23240 0.04217 0.03678 53 23 O 1S 0.09226 -0.37001 -0.11798 -0.03477 0.03685 54 1PX -0.05375 -0.09856 0.30255 0.08121 -0.01431 55 1PY 0.02198 0.16917 -0.06438 -0.01488 -0.03689 56 1PZ 0.02396 0.08004 -0.23242 -0.04220 0.03670 11 12 13 14 15 O O O O O Eigenvalues -- -0.65826 -0.63424 -0.62155 -0.60248 -0.58367 1 1 C 1S -0.05638 -0.00348 -0.03813 0.21860 -0.01551 2 1PX 0.08934 -0.15545 0.01917 -0.04434 0.08023 3 1PY 0.03118 -0.11688 0.17268 -0.12284 -0.05493 4 1PZ -0.16899 0.13716 -0.17099 0.14092 -0.04036 5 2 C 1S 0.01958 0.00392 -0.05533 -0.21929 -0.01723 6 1PX 0.04716 -0.08960 -0.03975 0.04692 0.05524 7 1PY 0.14471 -0.18810 0.24655 0.16943 0.00422 8 1PZ 0.05185 -0.04195 -0.07106 0.13972 0.12712 9 3 C 1S 0.00589 0.01753 -0.00518 0.17285 0.00361 10 1PX -0.00581 0.06967 -0.17205 0.17834 0.25755 11 1PY 0.06729 -0.07303 0.13836 -0.06649 0.01837 12 1PZ 0.14638 -0.15192 -0.00252 -0.06946 0.26329 13 4 C 1S 0.00590 0.01754 -0.00522 -0.17284 0.00362 14 1PX -0.00580 0.06967 -0.17207 -0.17833 0.25757 15 1PY -0.06733 0.07308 -0.13840 -0.06655 -0.01839 16 1PZ 0.14634 -0.15190 -0.00253 0.06939 0.26322 17 5 C 1S 0.01956 0.00392 -0.05526 0.21930 -0.01729 18 1PX 0.04718 -0.08965 -0.03972 -0.04696 0.05518 19 1PY -0.14473 0.18807 -0.24649 0.16949 -0.00419 20 1PZ 0.05182 -0.04192 -0.07118 -0.13968 0.12711 21 6 C 1S -0.05638 -0.00351 -0.03822 -0.21860 -0.01549 22 1PX 0.08933 -0.15547 0.01922 0.04434 0.08018 23 1PY -0.03112 0.11680 -0.17268 -0.12278 0.05498 24 1PZ -0.16899 0.13717 -0.17107 -0.14091 -0.04030 25 7 H 1S -0.14206 0.14873 -0.16083 0.23337 -0.03044 26 8 H 1S -0.09549 0.13330 -0.17541 -0.23894 -0.02350 27 9 H 1S 0.01654 0.03093 -0.13467 0.18359 0.21553 28 10 H 1S 0.01655 0.03093 -0.13470 -0.18359 0.21554 29 11 H 1S -0.09550 0.13329 -0.17536 0.23896 -0.02348 30 12 H 1S -0.14206 0.14870 -0.16091 -0.23333 -0.03038 31 13 H 1S -0.11121 0.11457 -0.02556 -0.13292 -0.18415 32 14 H 1S -0.11123 0.11457 -0.02551 0.13294 -0.18421 33 15 C 1S -0.06105 -0.01201 0.03059 0.04213 0.04329 34 1PX -0.09780 0.01023 0.16204 0.12390 -0.17884 35 1PY -0.25563 0.00602 0.10674 0.03081 0.14733 36 1PZ 0.21784 0.18948 0.04911 -0.05832 0.02753 37 16 C 1S -0.06103 -0.01201 0.03057 -0.04214 0.04324 38 1PX -0.09788 0.01025 0.16211 -0.12391 -0.17888 39 1PY 0.25556 -0.00608 -0.10676 0.03077 -0.14731 40 1PZ 0.21791 0.18944 0.04904 0.05838 0.02760 41 17 C 1S -0.09629 0.00951 0.03688 0.00000 0.12409 42 1PX 0.26682 0.28866 0.05813 -0.00004 -0.19083 43 1PY 0.00006 -0.00003 -0.00007 0.16696 0.00000 44 1PZ -0.09166 0.34002 0.35281 -0.00002 0.27742 45 18 H 1S -0.25943 -0.07176 0.07370 0.09667 0.02694 46 19 H 1S -0.25944 -0.07169 0.07378 -0.09672 0.02678 47 20 H 1S -0.19935 -0.24030 -0.08235 0.00003 0.13924 48 21 H 1S -0.09464 0.25505 0.25140 -0.00003 0.23560 49 22 O 1S -0.14880 -0.06999 0.10819 -0.02490 -0.07302 50 1PX 0.08787 0.24899 0.10160 -0.14139 0.24215 51 1PY -0.26455 -0.04485 0.20140 -0.04050 0.08579 52 1PZ 0.05537 0.19872 0.18914 0.12615 -0.14513 53 23 O 1S -0.14881 -0.06999 0.10819 0.02486 -0.07302 54 1PX 0.08789 0.24897 0.10158 0.14139 0.24225 55 1PY 0.26456 0.04484 -0.20145 -0.04041 -0.08574 56 1PZ 0.05539 0.19873 0.18915 -0.12621 -0.14525 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09953 -0.00553 0.00213 0.02650 0.04421 2 1PX 0.06424 0.04407 -0.01799 0.14601 0.11367 3 1PY 0.05495 -0.05103 -0.29064 0.02196 0.18232 4 1PZ -0.09874 0.07289 -0.24688 -0.25095 -0.18398 5 2 C 1S 0.12089 -0.01414 -0.01830 0.07813 -0.01485 6 1PX 0.05741 0.08517 -0.27317 0.11081 -0.04617 7 1PY -0.06454 -0.03479 0.03088 0.41156 -0.01579 8 1PZ 0.00102 0.04449 0.29782 0.09907 0.10329 9 3 C 1S -0.03412 -0.01707 -0.01053 0.03487 -0.05852 10 1PX -0.03138 0.17939 0.21812 -0.07742 0.14386 11 1PY 0.00615 -0.04689 0.24551 0.01384 -0.19066 12 1PZ 0.10697 0.24146 -0.20744 0.22338 -0.14803 13 4 C 1S 0.03412 -0.01709 -0.01053 -0.03494 -0.05848 14 1PX 0.03117 0.17934 0.21817 0.07754 0.14376 15 1PY 0.00620 0.04686 -0.24542 0.01405 0.19070 16 1PZ -0.10710 0.24147 -0.20748 -0.22364 -0.14760 17 5 C 1S -0.12088 -0.01413 -0.01831 -0.07814 -0.01473 18 1PX -0.05742 0.08515 -0.27318 -0.11093 -0.04597 19 1PY -0.06458 0.03483 -0.03104 0.41156 0.01519 20 1PZ -0.00118 0.04448 0.29779 -0.09879 0.10346 21 6 C 1S 0.09954 -0.00554 0.00216 -0.02644 0.04425 22 1PX -0.06431 0.04406 -0.01808 -0.14581 0.11393 23 1PY 0.05482 0.05101 0.29071 0.02175 -0.18229 24 1PZ 0.09878 0.07290 -0.24679 0.25075 -0.18439 25 7 H 1S -0.14104 0.04154 -0.02454 -0.18062 -0.18475 26 8 H 1S 0.09693 0.00474 -0.02649 -0.28401 0.00580 27 9 H 1S -0.01174 0.17566 0.02270 0.02204 0.06999 28 10 H 1S 0.01158 0.17563 0.02268 -0.02205 0.07005 29 11 H 1S -0.09693 0.00478 -0.02652 0.28400 0.00542 30 12 H 1S 0.14104 0.04153 -0.02449 0.18042 -0.18502 31 13 H 1S 0.09832 -0.15925 0.06641 0.13842 0.12658 32 14 H 1S -0.09822 -0.15925 0.06641 -0.13822 0.12683 33 15 C 1S 0.18093 0.06140 0.02394 -0.06250 -0.04899 34 1PX 0.19496 0.18873 0.07550 -0.00131 -0.04475 35 1PY 0.11152 -0.14498 -0.07097 -0.01367 0.28142 36 1PZ -0.22528 -0.20796 0.01169 0.01375 -0.16314 37 16 C 1S -0.18094 0.06140 0.02390 0.06242 -0.04911 38 1PX -0.19494 0.18873 0.07547 0.00125 -0.04468 39 1PY 0.11148 0.14505 0.07098 -0.01417 -0.28135 40 1PZ 0.22528 -0.20787 0.01171 -0.01406 -0.16317 41 17 C 1S -0.00001 -0.09145 -0.02494 0.00004 0.05315 42 1PX 0.00000 0.28166 -0.06763 0.00030 0.29760 43 1PY 0.32447 0.00006 0.00004 -0.07697 0.00012 44 1PZ 0.00009 0.06248 -0.04602 -0.00007 -0.05260 45 18 H 1S 0.30393 0.09526 -0.01365 -0.03339 0.18977 46 19 H 1S -0.30394 0.09522 -0.01367 0.03373 0.18968 47 20 H 1S -0.00003 -0.25983 0.04672 -0.00018 -0.18400 48 21 H 1S 0.00002 0.02240 -0.05661 0.00001 0.01624 49 22 O 1S -0.07567 0.13708 0.04705 0.04408 -0.09158 50 1PX -0.26903 -0.22103 -0.06211 0.01507 -0.01142 51 1PY -0.11730 0.07373 0.07417 0.12628 -0.21961 52 1PZ 0.16616 0.25087 0.05355 0.01560 -0.01365 53 23 O 1S 0.07570 0.13713 0.04710 -0.04425 -0.09146 54 1PX 0.26901 -0.22093 -0.06207 -0.01513 -0.01144 55 1PY -0.11728 -0.07389 -0.07428 0.12671 0.21929 56 1PZ -0.16612 0.25088 0.05350 -0.01558 -0.01358 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46172 -0.44394 1 1 C 1S 0.02568 -0.01412 -0.02696 0.02861 0.03400 2 1PX 0.02536 -0.04240 0.04220 0.23675 -0.01098 3 1PY 0.24703 0.00551 -0.00386 -0.15536 -0.01108 4 1PZ -0.10700 0.01555 0.07926 0.02161 0.03183 5 2 C 1S -0.00732 -0.01258 -0.01458 0.01415 0.04036 6 1PX -0.03177 -0.06074 0.11672 0.18161 0.03820 7 1PY -0.05225 -0.05026 -0.18554 0.04233 0.08172 8 1PZ -0.01991 -0.02891 0.07743 0.16892 -0.09257 9 3 C 1S -0.06094 0.00438 -0.02763 0.00103 0.01186 10 1PX 0.16397 0.02006 0.21480 -0.13775 -0.31880 11 1PY -0.35154 -0.00477 -0.00376 -0.10327 -0.00648 12 1PZ -0.09776 -0.05966 0.22080 -0.13974 -0.20409 13 4 C 1S -0.06096 -0.00438 0.02762 0.00104 -0.01185 14 1PX 0.16392 -0.02010 -0.21466 -0.13788 0.31888 15 1PY 0.35159 -0.00482 -0.00385 0.10328 -0.00663 16 1PZ -0.09783 0.05956 -0.22071 -0.13970 0.20418 17 5 C 1S -0.00735 0.01259 0.01458 0.01416 -0.04036 18 1PX -0.03188 0.06078 -0.11684 0.18166 -0.03841 19 1PY 0.05238 -0.05025 -0.18553 -0.04242 0.08180 20 1PZ -0.01995 0.02902 -0.07760 0.16886 0.09245 21 6 C 1S 0.02566 0.01414 0.02694 0.02861 -0.03402 22 1PX 0.02535 0.04249 -0.04238 0.23670 0.01077 23 1PY -0.24700 0.00560 -0.00399 0.15540 -0.01128 24 1PZ -0.10698 -0.01561 -0.07929 0.02161 -0.03189 25 7 H 1S -0.14915 0.01343 0.01600 0.01590 0.04723 26 8 H 1S 0.03744 0.03757 0.11572 -0.06456 -0.04493 27 9 H 1S 0.13776 0.00100 0.19340 -0.10919 -0.27449 28 10 H 1S 0.13770 -0.00105 -0.19332 -0.10926 0.27454 29 11 H 1S 0.03754 -0.03757 -0.11569 -0.06461 0.04506 30 12 H 1S -0.14909 -0.01345 -0.01602 0.01590 -0.04729 31 13 H 1S 0.11962 -0.04126 0.18704 0.13915 -0.17698 32 14 H 1S 0.11951 0.04133 -0.18716 0.13916 0.17688 33 15 C 1S 0.04720 -0.07293 -0.02466 -0.01943 0.03875 34 1PX 0.05788 0.09341 0.13107 -0.21999 0.11233 35 1PY -0.25275 0.03054 0.00862 -0.20310 0.05464 36 1PZ 0.13487 -0.18902 0.12861 -0.19497 0.02383 37 16 C 1S 0.04724 0.07288 0.02469 -0.01936 -0.03873 38 1PX 0.05783 -0.09350 -0.13089 -0.22009 -0.11229 39 1PY 0.25271 0.03048 0.00838 0.20313 0.05465 40 1PZ 0.13492 0.18888 -0.12854 -0.19510 -0.02381 41 17 C 1S -0.04631 0.00000 0.00001 -0.01976 -0.00001 42 1PX -0.23988 0.00007 0.00005 0.06612 0.00000 43 1PY -0.00006 -0.22130 -0.07329 -0.00003 0.00649 44 1PZ 0.04792 0.00005 -0.00011 0.31675 -0.00001 45 18 H 1S -0.15001 0.09339 -0.03572 -0.07439 0.06210 46 19 H 1S -0.14997 -0.09334 0.03582 -0.07440 -0.06211 47 20 H 1S 0.14732 -0.00006 0.00000 -0.15271 -0.00001 48 21 H 1S -0.02207 0.00007 -0.00007 0.25444 -0.00001 49 22 O 1S 0.08527 0.18505 0.05281 0.04120 0.01679 50 1PX -0.00306 -0.26076 0.21049 -0.07973 0.18383 51 1PY 0.19789 0.52541 0.21547 0.08650 0.15636 52 1PZ 0.05228 -0.14509 0.35125 -0.15580 0.38045 53 23 O 1S 0.08521 -0.18503 -0.05285 0.04121 -0.01678 54 1PX -0.00300 0.26065 -0.21057 -0.08014 -0.18395 55 1PY -0.19775 0.52541 0.21564 -0.08647 0.15640 56 1PZ 0.05224 0.14519 -0.35113 -0.15634 -0.38038 26 27 28 29 30 O O O O O Eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 1 1 C 1S -0.02040 0.00354 0.02969 -0.00675 -0.00493 2 1PX 0.09459 0.01145 0.44198 -0.30792 0.27153 3 1PY 0.00052 0.30749 0.02915 0.03974 -0.02870 4 1PZ -0.30157 -0.00809 0.17779 -0.08244 0.14627 5 2 C 1S -0.00254 0.02570 -0.03283 0.05399 -0.01048 6 1PX -0.25393 -0.07991 0.14583 -0.39839 -0.05919 7 1PY -0.03992 -0.28467 -0.12622 0.15192 0.01887 8 1PZ 0.27941 -0.03271 0.13658 -0.28729 -0.02888 9 3 C 1S -0.01477 0.01103 -0.01419 0.02610 -0.03087 10 1PX 0.22420 0.04682 -0.00851 0.08711 0.06008 11 1PY 0.02439 0.35877 0.11837 0.01256 0.00703 12 1PZ -0.28841 -0.02347 -0.07514 0.09112 -0.02244 13 4 C 1S 0.01478 0.01103 -0.01418 -0.02595 -0.03101 14 1PX -0.22414 0.04686 -0.00842 -0.08739 0.05971 15 1PY 0.02410 -0.35877 -0.11836 0.01262 -0.00696 16 1PZ 0.28845 -0.02380 -0.07514 -0.09100 -0.02287 17 5 C 1S 0.00255 0.02571 -0.03285 -0.05398 -0.01077 18 1PX 0.25385 -0.08001 0.14571 0.39859 -0.05721 19 1PY -0.03962 0.28471 0.12615 0.15198 -0.01812 20 1PZ -0.27951 -0.03249 0.13659 0.28741 -0.02746 21 6 C 1S 0.02039 0.00354 0.02970 0.00677 -0.00490 22 1PX -0.09462 0.01159 0.44197 0.30659 0.27314 23 1PY 0.00019 -0.30748 -0.02910 0.03967 0.02893 24 1PZ 0.30159 -0.00829 0.17771 0.08171 0.14673 25 7 H 1S -0.24091 -0.13775 -0.04242 0.04954 0.00974 26 8 H 1S 0.04007 0.27060 0.06678 -0.03244 -0.01670 27 9 H 1S 0.06265 -0.06442 -0.07303 0.13059 0.02640 28 10 H 1S -0.06262 -0.06451 -0.07297 -0.13070 0.02579 29 11 H 1S -0.03990 0.27064 0.06676 0.03252 -0.01656 30 12 H 1S 0.24082 -0.13786 -0.04244 -0.04957 0.00950 31 13 H 1S -0.20112 -0.08632 0.02320 0.09104 -0.00465 32 14 H 1S 0.20102 -0.08651 0.02323 -0.09103 -0.00509 33 15 C 1S 0.00846 -0.01823 0.04114 -0.01153 0.06002 34 1PX 0.01913 -0.09912 0.05861 -0.10829 0.31204 35 1PY 0.00710 -0.11143 0.03097 0.00770 0.09447 36 1PZ 0.01947 -0.08442 0.04556 -0.16350 0.33372 37 16 C 1S -0.00845 -0.01816 0.04112 0.01123 0.05993 38 1PX -0.01912 -0.09906 0.05862 0.10680 0.31254 39 1PY 0.00713 0.11140 -0.03096 0.00816 -0.09448 40 1PZ -0.01944 -0.08439 0.04558 0.16193 0.33454 41 17 C 1S 0.00000 -0.01484 0.01359 -0.00007 0.02881 42 1PX -0.00001 0.04701 -0.10069 -0.00024 0.08796 43 1PY -0.00474 -0.00001 0.00002 0.00145 0.00000 44 1PZ 0.00000 0.13783 -0.13674 -0.00018 0.06148 45 18 H 1S 0.00012 -0.05241 0.04134 0.08709 -0.01829 46 19 H 1S -0.00015 -0.05239 0.04133 -0.08694 -0.01865 47 20 H 1S 0.00000 -0.09362 0.15613 0.00035 -0.12878 48 21 H 1S 0.00000 0.12247 -0.17556 -0.00037 0.13651 49 22 O 1S 0.00250 0.01660 -0.00419 -0.00021 0.00268 50 1PX 0.08017 -0.09913 0.21028 0.12942 -0.20442 51 1PY 0.01423 0.03507 -0.00056 -0.00593 -0.03055 52 1PZ 0.09903 -0.11962 0.29361 0.14852 -0.32219 53 23 O 1S -0.00250 0.01661 -0.00418 0.00020 0.00267 54 1PX -0.08018 -0.09903 0.21023 -0.12834 -0.20503 55 1PY 0.01424 -0.03518 0.00058 -0.00607 0.03058 56 1PZ -0.09902 -0.11940 0.29347 -0.14681 -0.32289 31 32 33 34 35 V V V V V Eigenvalues -- 0.01633 0.01787 0.06115 0.08347 0.08934 1 1 C 1S -0.00181 -0.01150 0.01309 0.00280 -0.04747 2 1PX -0.26657 -0.35953 0.11584 -0.00196 -0.41230 3 1PY 0.04743 0.00949 -0.00394 -0.00161 0.00381 4 1PZ -0.12096 -0.18295 0.05280 -0.00359 -0.17665 5 2 C 1S -0.08521 0.01113 0.01578 0.00798 -0.06121 6 1PX 0.44166 -0.03001 -0.05763 -0.01285 0.27773 7 1PY -0.16326 0.00767 0.02333 0.00312 -0.11948 8 1PZ 0.32260 0.00641 -0.05440 -0.01200 0.24671 9 3 C 1S 0.01960 0.02821 -0.01280 -0.01504 -0.01072 10 1PX -0.03478 -0.04977 0.02484 0.01029 -0.03336 11 1PY 0.02180 -0.02714 0.03027 0.00523 -0.09187 12 1PZ 0.00760 0.03877 -0.01127 -0.00471 0.03373 13 4 C 1S 0.02039 -0.02766 0.01281 -0.01505 0.01072 14 1PX -0.03614 0.04881 -0.02487 0.01034 0.03338 15 1PY -0.02107 -0.02773 0.03027 -0.00529 -0.09185 16 1PZ 0.00867 -0.03855 0.01129 -0.00475 -0.03376 17 5 C 1S -0.08491 -0.01351 -0.01579 0.00803 0.06127 18 1PX 0.44055 0.04234 0.05758 -0.01301 -0.27783 19 1PY 0.16295 0.01223 0.02331 -0.00319 -0.11952 20 1PZ 0.32264 0.00260 0.05439 -0.01215 -0.24686 21 6 C 1S -0.00211 0.01145 -0.01310 0.00283 0.04748 22 1PX -0.27631 0.35199 -0.11582 -0.00170 0.41236 23 1PY -0.04771 0.00821 -0.00395 0.00162 0.00387 24 1PZ -0.12594 0.17951 -0.05278 -0.00348 0.17664 25 7 H 1S -0.03506 0.00821 0.00008 0.00181 -0.00144 26 8 H 1S 0.01164 0.01040 0.00469 0.00157 -0.02906 27 9 H 1S -0.08521 -0.00832 0.02290 0.01367 -0.06619 28 10 H 1S -0.08539 0.00593 -0.02289 0.01372 0.06621 29 11 H 1S 0.01195 -0.01010 -0.00469 0.00159 0.02905 30 12 H 1S -0.03482 -0.00918 -0.00008 0.00181 0.00147 31 13 H 1S 0.03886 0.00739 0.00575 -0.00573 -0.02811 32 14 H 1S 0.03907 -0.00630 -0.00575 -0.00571 0.02810 33 15 C 1S 0.04014 0.13053 0.08604 -0.15034 -0.06284 34 1PX 0.17449 0.32244 -0.27138 0.25921 -0.25450 35 1PY 0.03046 0.09903 0.15954 -0.08936 -0.02284 36 1PZ 0.13958 0.40699 0.12289 -0.17229 -0.19422 37 16 C 1S 0.04368 -0.12924 -0.08607 -0.15032 0.06284 38 1PX 0.18350 -0.31752 0.27133 0.25923 0.25420 39 1PY -0.03322 0.09815 0.15961 0.08938 -0.02287 40 1PZ 0.15093 -0.40306 -0.12283 -0.17215 0.19431 41 17 C 1S 0.00826 0.00013 -0.00005 -0.31428 0.00006 42 1PX 0.01278 0.00018 -0.00012 -0.33376 0.00005 43 1PY -0.00123 0.09168 0.65038 -0.00007 0.12109 44 1PZ -0.02557 -0.00035 0.00015 0.29365 -0.00003 45 18 H 1S 0.04773 -0.09480 -0.09656 0.01111 -0.00133 46 19 H 1S 0.04508 0.09598 0.09661 0.01112 0.00137 47 20 H 1S -0.00420 -0.00005 0.00000 0.10149 -0.00004 48 21 H 1S 0.02355 0.00032 0.00001 0.07592 -0.00003 49 22 O 1S 0.00667 -0.02546 -0.19569 0.16674 -0.03475 50 1PX -0.00994 -0.10916 -0.00642 0.14632 0.05698 51 1PY -0.00480 0.04004 0.30250 -0.40202 0.05438 52 1PZ -0.06847 -0.11279 -0.04274 -0.06611 0.04418 53 23 O 1S 0.00598 0.02564 0.19572 0.16672 0.03465 54 1PX -0.01302 0.10888 0.00633 0.14619 -0.05713 55 1PY 0.00374 0.04013 0.30261 0.40203 0.05419 56 1PZ -0.07165 0.11092 0.04281 -0.06604 -0.04409 36 37 38 39 40 V V V V V Eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 1 1 C 1S 0.00178 -0.01957 -0.00317 -0.00383 -0.00041 2 1PX 0.00684 -0.08121 0.01110 0.00245 -0.00116 3 1PY -0.00168 0.09769 -0.01203 0.01497 -0.00698 4 1PZ -0.00118 -0.00284 -0.10532 0.01009 -0.01045 5 2 C 1S 0.00288 0.06868 0.19564 0.00441 0.01123 6 1PX -0.01965 0.16001 0.31244 0.01176 0.02188 7 1PY 0.00407 0.10717 0.13364 0.00301 -0.00099 8 1PZ -0.01180 -0.00087 -0.28430 0.01129 -0.01321 9 3 C 1S -0.00675 0.15981 -0.13420 0.01481 -0.02473 10 1PX -0.00129 0.07187 0.34732 0.00043 0.02176 11 1PY -0.00123 0.61703 0.09961 0.01539 -0.02444 12 1PZ -0.00747 -0.04871 -0.24846 -0.00688 -0.02775 13 4 C 1S -0.00675 -0.15974 -0.13434 -0.01478 0.02474 14 1PX -0.00128 -0.07214 0.34739 -0.00049 -0.02174 15 1PY 0.00120 0.61705 -0.09918 0.01541 -0.02445 16 1PZ -0.00748 0.04898 -0.24849 0.00690 0.02771 17 5 C 1S 0.00289 -0.06877 0.19565 -0.00443 -0.01120 18 1PX -0.01968 -0.16019 0.31250 -0.01180 -0.02186 19 1PY -0.00410 0.10721 -0.13347 0.00305 -0.00100 20 1PZ -0.01184 0.00102 -0.28438 -0.01123 0.01320 21 6 C 1S 0.00179 0.01957 -0.00315 0.00383 0.00041 22 1PX 0.00688 0.08119 0.01108 -0.00247 0.00115 23 1PY 0.00168 0.09770 0.01212 0.01497 -0.00698 24 1PZ -0.00117 0.00289 -0.10535 -0.01007 0.01045 25 7 H 1S 0.00127 0.05626 0.13477 0.00529 0.00580 26 8 H 1S 0.00526 0.12650 -0.01229 0.01491 0.00486 27 9 H 1S 0.01713 0.04137 -0.12135 -0.00682 0.00117 28 10 H 1S 0.01714 -0.04132 -0.12134 0.00684 -0.00119 29 11 H 1S 0.00527 -0.12649 -0.01239 -0.01493 -0.00489 30 12 H 1S 0.00127 -0.05630 0.13474 -0.00532 -0.00579 31 13 H 1S -0.00999 -0.07476 -0.10069 -0.00043 0.01310 32 14 H 1S -0.00999 0.07482 -0.10064 0.00043 -0.01312 33 15 C 1S -0.12630 0.00443 0.00670 -0.43649 -0.25757 34 1PX 0.26686 -0.02135 -0.01276 0.26819 -0.21908 35 1PY -0.10658 0.00402 0.00605 0.17602 0.46377 36 1PZ -0.23293 -0.00682 -0.00832 -0.09597 0.19882 37 16 C 1S -0.12628 -0.00444 0.00676 0.43661 0.25764 38 1PX 0.26696 0.02137 -0.01277 -0.26812 0.21912 39 1PY 0.10672 0.00403 -0.00604 0.17585 0.46376 40 1PZ -0.23288 0.00681 -0.00828 0.09607 -0.19867 41 17 C 1S 0.27046 0.00000 -0.00253 0.00000 -0.00002 42 1PX 0.35840 0.00000 0.00679 -0.00003 -0.00002 43 1PY 0.00014 -0.02660 0.00004 0.34342 -0.29424 44 1PZ -0.28785 0.00000 -0.00752 0.00005 -0.00005 45 18 H 1S -0.13538 -0.00393 -0.00855 0.12059 0.13273 46 19 H 1S -0.13537 0.00393 -0.00855 -0.12072 -0.13283 47 20 H 1S 0.09457 0.00000 0.00584 0.00000 -0.00003 48 21 H 1S 0.04911 0.00000 0.00353 -0.00001 0.00003 49 22 O 1S 0.02009 0.00060 -0.00252 0.02168 -0.02759 50 1PX 0.32733 -0.01399 0.00077 0.27911 -0.19940 51 1PY 0.16105 -0.00461 0.00618 -0.02861 -0.09161 52 1PZ -0.21530 0.01386 0.00681 -0.20777 0.13270 53 23 O 1S 0.02015 -0.00059 -0.00252 -0.02169 0.02761 54 1PX 0.32733 0.01400 0.00072 -0.27914 0.19938 55 1PY -0.16087 -0.00460 -0.00617 -0.02870 -0.09150 56 1PZ -0.21536 -0.01388 0.00684 0.20779 -0.13273 41 42 43 44 45 V V V V V Eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 1 1 C 1S 0.05770 -0.02085 0.11076 -0.09943 -0.01119 2 1PX -0.01518 0.01317 -0.01749 -0.05067 0.01333 3 1PY 0.09000 0.01005 0.54198 0.06076 0.00708 4 1PZ -0.09896 0.00526 0.14902 0.15256 -0.01465 5 2 C 1S 0.19497 0.00222 0.02270 0.12229 -0.00886 6 1PX 0.27210 -0.01107 -0.08001 -0.05307 -0.00596 7 1PY 0.12827 0.01259 0.18350 0.13441 0.00357 8 1PZ -0.23930 0.00701 0.21845 0.07462 -0.00234 9 3 C 1S -0.26437 -0.00533 -0.05441 -0.06045 -0.00126 10 1PX 0.36328 0.01978 -0.01186 0.24669 0.00219 11 1PY -0.11457 0.00249 -0.13148 0.03088 -0.00036 12 1PZ -0.23766 0.03903 0.08898 0.30903 0.01228 13 4 C 1S 0.26438 -0.00536 0.05445 -0.06039 -0.00127 14 1PX -0.36321 0.01978 0.01175 0.24667 0.00220 15 1PY -0.11469 -0.00241 -0.13143 -0.03099 0.00036 16 1PZ 0.23755 0.03908 -0.08907 0.30900 0.01228 17 5 C 1S -0.19499 0.00224 -0.02286 0.12231 -0.00886 18 1PX -0.27208 -0.01112 0.07998 -0.05303 -0.00596 19 1PY 0.12815 -0.01272 0.18371 -0.13433 -0.00357 20 1PZ 0.23924 0.00714 -0.21848 0.07452 -0.00235 21 6 C 1S -0.05769 -0.02078 -0.11068 -0.09954 -0.01118 22 1PX 0.01520 0.01317 0.01743 -0.05065 0.01333 23 1PY 0.08999 -0.01040 0.54207 -0.06050 -0.00708 24 1PZ 0.09890 0.00536 -0.14907 0.15251 -0.01465 25 7 H 1S 0.09749 0.01099 0.07508 -0.03023 0.02025 26 8 H 1S -0.02404 0.00789 0.19553 0.03522 0.00918 27 9 H 1S -0.08190 -0.03096 -0.03104 -0.31003 -0.00605 28 10 H 1S 0.08185 -0.03099 0.03117 -0.31003 -0.00605 29 11 H 1S 0.02406 0.00801 -0.19555 0.03508 0.00919 30 12 H 1S -0.09741 0.01104 -0.07504 -0.03027 0.02025 31 13 H 1S 0.03524 0.04556 -0.08722 0.38970 0.01292 32 14 H 1S -0.03529 0.04550 0.08710 0.38974 0.01292 33 15 C 1S 0.02086 -0.00672 0.01457 -0.02868 -0.00121 34 1PX 0.03501 -0.05095 -0.00068 -0.00137 0.00076 35 1PY -0.03482 -0.00072 0.02679 -0.02705 -0.00131 36 1PZ 0.00111 0.04675 -0.00866 -0.00786 -0.01518 37 16 C 1S -0.02085 -0.00669 -0.01455 -0.02867 -0.00123 38 1PX -0.03499 -0.05095 0.00064 -0.00138 0.00074 39 1PY -0.03483 0.00069 0.02677 0.02709 0.00127 40 1PZ -0.00114 0.04673 0.00870 -0.00784 -0.01516 41 17 C 1S -0.00001 -0.50233 -0.00018 0.06041 -0.03902 42 1PX 0.00000 0.32954 0.00011 -0.02070 -0.40812 43 1PY 0.01560 0.00006 -0.01343 -0.00001 0.00006 44 1PZ 0.00000 -0.20639 -0.00008 0.02600 -0.53186 45 18 H 1S -0.00717 0.05449 -0.03292 0.02265 -0.00868 46 19 H 1S 0.00715 0.05444 0.03293 0.02267 -0.00867 47 20 H 1S 0.00001 0.56721 0.00020 -0.04901 -0.46777 48 21 H 1S 0.00001 0.48363 0.00017 -0.06128 0.56002 49 22 O 1S 0.00347 -0.03168 -0.00012 0.00485 -0.00083 50 1PX 0.00857 -0.06207 -0.00982 0.01912 0.05405 51 1PY 0.00259 0.00943 -0.00289 0.00329 0.00107 52 1PZ -0.01476 0.03790 0.00733 -0.01104 0.05933 53 23 O 1S -0.00347 -0.03167 0.00010 0.00485 -0.00083 54 1PX -0.00857 -0.06208 0.00977 0.01912 0.05402 55 1PY 0.00259 -0.00944 -0.00289 -0.00329 -0.00107 56 1PZ 0.01476 0.03790 -0.00730 -0.01104 0.05933 46 47 48 49 50 V V V V V Eigenvalues -- 0.19977 0.20750 0.20836 0.21216 0.21798 1 1 C 1S -0.14059 -0.05436 -0.01981 -0.25226 -0.15070 2 1PX -0.15553 -0.01387 0.01503 -0.00733 0.04152 3 1PY 0.09680 0.02466 -0.07277 -0.08706 0.08150 4 1PZ 0.34753 0.05017 -0.00746 0.10964 -0.09620 5 2 C 1S 0.31182 0.02402 -0.00980 0.18437 -0.16710 6 1PX -0.00162 0.01486 -0.00127 -0.07849 0.06431 7 1PY 0.18279 0.11981 0.00040 0.00082 0.27495 8 1PZ 0.23131 0.02680 -0.04107 0.06899 0.05556 9 3 C 1S -0.06472 -0.10267 -0.05683 -0.07715 -0.17703 10 1PX -0.03225 -0.05438 0.05766 0.19826 -0.10736 11 1PY 0.03040 0.04881 0.01420 0.02278 0.07126 12 1PZ -0.19369 -0.05627 0.12595 0.30433 0.01462 13 4 C 1S -0.06472 -0.10285 0.05629 0.07712 -0.17661 14 1PX -0.03226 -0.05421 -0.05793 -0.19825 -0.10666 15 1PY -0.03039 -0.04886 0.01396 0.02281 -0.07122 16 1PZ -0.19368 -0.05591 -0.12621 -0.30432 0.01544 17 5 C 1S 0.31190 0.02398 0.00992 -0.18438 -0.16803 18 1PX -0.00161 0.01487 0.00136 0.07847 0.06445 19 1PY -0.18279 -0.11980 -0.00019 0.00074 -0.27509 20 1PZ 0.23133 0.02661 0.04121 -0.06894 0.05490 21 6 C 1S -0.14077 -0.05445 0.01956 0.25219 -0.14976 22 1PX -0.15549 -0.01380 -0.01510 0.00733 0.04161 23 1PY -0.09674 -0.02433 -0.07290 -0.08708 -0.08122 24 1PZ 0.34758 0.05016 0.00769 -0.10962 -0.09657 25 7 H 1S -0.18091 0.01237 -0.00938 0.08152 0.23794 26 8 H 1S -0.04450 0.08733 -0.00956 -0.14764 0.38118 27 9 H 1S 0.15586 0.14844 -0.05084 -0.21463 0.20238 28 10 H 1S 0.15590 0.14832 0.05160 0.21465 0.20123 29 11 H 1S -0.04464 0.08728 0.00996 0.14775 0.38196 30 12 H 1S -0.18089 0.01230 0.00943 -0.08148 0.23735 31 13 H 1S -0.11463 0.00144 -0.14001 -0.35360 0.13576 32 14 H 1S -0.11465 0.00103 0.14006 0.35366 0.13530 33 15 C 1S 0.06861 -0.28788 0.10595 -0.02799 0.08289 34 1PX -0.00144 -0.06297 0.11904 -0.01802 0.01285 35 1PY 0.06515 -0.26457 0.33948 -0.07804 0.08405 36 1PZ -0.05050 0.17399 -0.28466 0.09612 -0.04705 37 16 C 1S 0.06858 -0.28727 -0.10720 0.02815 0.08281 38 1PX -0.00136 -0.06264 -0.11944 0.01809 0.01281 39 1PY -0.06524 0.26313 0.34055 -0.07817 -0.08392 40 1PZ -0.05050 0.17259 0.28543 -0.09620 -0.04695 41 17 C 1S -0.03178 0.07610 0.00016 -0.00002 -0.01210 42 1PX -0.00822 0.01281 0.00004 -0.00001 -0.00096 43 1PY 0.00001 0.00015 -0.06356 0.01200 -0.00002 44 1PZ -0.01522 -0.03003 -0.00008 0.00001 0.02884 45 18 H 1S -0.11084 0.47987 -0.46600 0.13018 -0.14711 46 19 H 1S -0.11089 0.47769 0.46807 -0.13045 -0.14688 47 20 H 1S 0.00811 -0.04009 -0.00008 0.00001 0.01183 48 21 H 1S 0.03520 -0.02376 -0.00004 0.00000 -0.02317 49 22 O 1S -0.00107 -0.00326 0.02486 -0.00694 -0.00070 50 1PX -0.01359 0.06045 0.00399 -0.00709 -0.02363 51 1PY -0.00960 0.04947 -0.05635 0.01274 -0.01501 52 1PZ 0.02198 -0.05393 0.02773 -0.00864 0.01385 53 23 O 1S -0.00106 -0.00316 -0.02488 0.00694 -0.00071 54 1PX -0.01359 0.06047 -0.00372 0.00705 -0.02362 55 1PY 0.00961 -0.04922 -0.05657 0.01278 0.01498 56 1PZ 0.02197 -0.05379 -0.02796 0.00867 0.01384 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 C 1S 0.30051 0.02683 0.21104 0.27913 -0.31025 2 1PX 0.02926 -0.02403 -0.00494 -0.08600 0.08636 3 1PY -0.04556 -0.04489 0.02854 0.18301 0.25097 4 1PZ -0.12415 0.06978 -0.07191 0.17037 -0.10067 5 2 C 1S -0.28346 -0.16811 -0.06241 0.20132 0.11949 6 1PX 0.03043 -0.03766 0.07969 -0.03096 -0.11801 7 1PY 0.01556 0.23348 -0.07727 -0.28175 -0.07773 8 1PZ -0.17182 0.07487 -0.13980 -0.02067 0.18141 9 3 C 1S 0.14369 0.29013 -0.35733 0.11007 0.16077 10 1PX 0.17253 0.11043 -0.17344 0.06851 0.01493 11 1PY -0.01877 -0.18691 0.07768 0.07535 -0.09208 12 1PZ 0.20603 -0.07624 0.12898 -0.01667 -0.03433 13 4 C 1S -0.14425 0.29007 0.35734 -0.11042 0.16033 14 1PX -0.17290 0.11040 0.17343 -0.06857 0.01492 15 1PY -0.01897 0.18698 0.07775 0.07512 0.09230 16 1PZ -0.20594 -0.07620 -0.12896 0.01677 -0.03453 17 5 C 1S 0.28275 -0.16819 0.06238 -0.20138 0.11941 18 1PX -0.03019 -0.03761 -0.07966 0.03118 -0.11782 19 1PY 0.01465 -0.23363 -0.07729 -0.28175 0.07648 20 1PZ 0.17198 0.07477 0.13975 0.02028 0.18165 21 6 C 1S -0.30096 0.02671 -0.21102 -0.27870 -0.31066 22 1PX -0.02905 -0.02399 0.00496 0.08584 0.08594 23 1PY -0.04584 0.04497 0.02853 0.18340 -0.24998 24 1PZ 0.12369 0.06971 0.07187 -0.17020 -0.09987 25 7 H 1S -0.16350 -0.10106 -0.09620 -0.25922 0.41138 26 8 H 1S 0.21955 0.32309 -0.02750 -0.35927 -0.14106 27 9 H 1S -0.31014 -0.27280 0.32959 -0.08903 -0.10993 28 10 H 1S 0.31079 -0.27276 -0.32959 0.08928 -0.10966 29 11 H 1S -0.21821 0.32324 0.02750 0.35928 -0.14003 30 12 H 1S 0.16437 -0.10094 0.09623 0.25866 0.41056 31 13 H 1S -0.08160 -0.27169 -0.32668 0.05132 -0.13120 32 14 H 1S 0.08209 -0.27170 0.32666 -0.05101 -0.13124 33 15 C 1S -0.02073 -0.01837 -0.02270 0.00306 -0.01987 34 1PX -0.02967 0.00660 -0.00786 0.01242 0.00024 35 1PY -0.04283 -0.01626 -0.03871 0.02333 -0.01859 36 1PZ 0.03065 0.00898 0.02842 -0.00086 0.00406 37 16 C 1S 0.02107 -0.01837 0.02275 -0.00304 -0.01987 38 1PX 0.02975 0.00656 0.00788 -0.01243 0.00021 39 1PY -0.04316 0.01633 -0.03875 0.02330 0.01866 40 1PZ -0.03084 0.00901 -0.02845 0.00086 0.00411 41 17 C 1S -0.00002 -0.00031 0.00000 -0.00001 0.01391 42 1PX 0.00000 -0.00087 0.00000 0.00000 0.00217 43 1PY 0.00870 -0.00001 0.00803 -0.00699 -0.00001 44 1PZ 0.00005 -0.00204 0.00000 -0.00001 0.01400 45 18 H 1S 0.07016 0.03482 0.07019 -0.02590 0.03600 46 19 H 1S -0.07075 0.03490 -0.07027 0.02587 0.03608 47 20 H 1S 0.00002 -0.00031 0.00000 0.00000 -0.00188 48 21 H 1S -0.00004 0.00439 0.00000 0.00002 -0.02796 49 22 O 1S -0.00404 0.00142 -0.00121 0.00010 0.00158 50 1PX 0.00102 0.00411 0.00378 -0.00609 0.00542 51 1PY 0.00839 -0.00189 0.00329 -0.00526 0.00099 52 1PZ -0.00065 -0.00572 -0.00625 -0.00134 -0.00656 53 23 O 1S 0.00404 0.00142 0.00121 -0.00010 0.00158 54 1PX -0.00112 0.00411 -0.00379 0.00609 0.00542 55 1PY 0.00846 0.00188 0.00330 -0.00526 -0.00100 56 1PZ 0.00070 -0.00572 0.00626 0.00135 -0.00657 56 V Eigenvalues -- 0.24107 1 1 C 1S -0.00540 2 1PX -0.19481 3 1PY -0.22561 4 1PZ 0.36326 5 2 C 1S 0.06573 6 1PX 0.04385 7 1PY 0.25854 8 1PZ 0.06658 9 3 C 1S -0.09209 10 1PX 0.03125 11 1PY -0.03881 12 1PZ -0.07050 13 4 C 1S 0.09253 14 1PX -0.03121 15 1PY -0.03857 16 1PZ 0.07037 17 5 C 1S -0.06537 18 1PX -0.04424 19 1PY 0.25871 20 1PZ -0.06595 21 6 C 1S 0.00442 22 1PX 0.19510 23 1PY -0.22627 24 1PZ -0.36362 25 7 H 1S -0.39182 26 8 H 1S 0.17084 27 9 H 1S 0.04391 28 10 H 1S -0.04420 29 11 H 1S -0.17120 30 12 H 1S 0.39311 31 13 H 1S 0.00322 32 14 H 1S -0.00359 33 15 C 1S 0.00299 34 1PX 0.00580 35 1PY -0.00576 36 1PZ 0.00641 37 16 C 1S -0.00305 38 1PX -0.00579 39 1PY -0.00570 40 1PZ -0.00640 41 17 C 1S 0.00002 42 1PX 0.00000 43 1PY -0.00035 44 1PZ 0.00002 45 18 H 1S 0.00333 46 19 H 1S -0.00322 47 20 H 1S 0.00000 48 21 H 1S -0.00005 49 22 O 1S 0.00029 50 1PX -0.00081 51 1PY 0.00032 52 1PZ -0.00202 53 23 O 1S -0.00028 54 1PX 0.00082 55 1PY 0.00032 56 1PZ 0.00200 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10351 2 1PX -0.00866 1.05078 3 1PY -0.03653 0.00558 1.00040 4 1PZ 0.06192 -0.01677 -0.03282 1.01972 5 2 C 1S 0.29507 0.09656 -0.21968 -0.44385 1.12078 6 1PX -0.11202 0.49884 0.03715 0.36911 -0.02216 7 1PY 0.23485 -0.03497 -0.04032 -0.35666 -0.05410 8 1PZ 0.41977 0.48030 -0.34673 -0.26912 -0.02304 9 3 C 1S -0.00176 -0.01259 -0.00195 0.00955 0.23066 10 1PX 0.00044 -0.03506 0.00280 -0.04287 -0.36471 11 1PY -0.00033 0.01367 0.00410 -0.01008 -0.16082 12 1PZ -0.01259 -0.01533 0.01464 0.01670 0.27281 13 4 C 1S -0.02084 -0.01557 -0.00963 0.00630 0.00184 14 1PX 0.01591 0.03027 0.01762 0.01073 0.00061 15 1PY 0.00972 -0.03500 -0.00808 -0.03425 0.00160 16 1PZ -0.01037 -0.02629 -0.00879 -0.01236 -0.00418 17 5 C 1S 0.00146 -0.00657 -0.00249 0.00104 -0.03711 18 1PX -0.00400 -0.01692 -0.00312 -0.00025 0.02896 19 1PY 0.00645 -0.00181 0.00803 0.01776 0.03302 20 1PZ -0.00384 -0.02135 -0.02535 0.00890 0.02872 21 6 C 1S 0.28487 0.03215 0.48661 0.01295 0.00146 22 1PX 0.03224 0.50564 0.01553 0.19505 -0.00656 23 1PY -0.48661 -0.01532 -0.64926 -0.01939 0.00249 24 1PZ 0.01284 0.19502 0.01925 0.19073 0.00105 25 7 H 1S 0.57300 -0.34494 -0.39884 0.59712 -0.02033 26 8 H 1S -0.01643 0.00514 0.00645 0.02332 0.56797 27 9 H 1S 0.00108 -0.07279 0.00576 -0.03992 -0.00106 28 10 H 1S 0.00436 0.00756 0.00186 -0.00022 0.01365 29 11 H 1S 0.04544 0.00741 0.06505 0.00130 0.01614 30 12 H 1S -0.01696 -0.00945 -0.02020 -0.00455 0.03781 31 13 H 1S 0.00533 0.00109 0.00189 -0.00035 0.02361 32 14 H 1S 0.03664 0.04717 -0.02822 -0.02639 -0.00819 33 15 C 1S -0.00669 0.05331 -0.00726 0.03004 -0.00522 34 1PX -0.01039 0.17170 -0.02098 0.09444 -0.01248 35 1PY -0.00120 0.03160 -0.00528 0.01675 -0.00191 36 1PZ -0.00914 0.18262 -0.01634 0.09803 -0.01798 37 16 C 1S 0.00077 0.00695 -0.00367 -0.00021 0.02920 38 1PX -0.00511 0.01420 -0.00435 0.01319 0.09381 39 1PY -0.00076 -0.01643 0.00613 -0.00797 -0.02353 40 1PZ -0.00098 -0.03726 0.00144 -0.01401 0.10394 41 17 C 1S -0.00459 0.01089 -0.00006 0.00064 0.00132 42 1PX 0.00135 -0.00179 0.00058 -0.00127 0.00254 43 1PY -0.00208 0.00808 0.00072 0.00356 -0.00309 44 1PZ -0.00618 0.00309 0.00337 -0.00558 -0.00274 45 18 H 1S 0.00339 -0.02471 0.00320 -0.01308 0.01334 46 19 H 1S 0.00536 0.05433 -0.00676 0.02253 -0.00147 47 20 H 1S 0.00284 -0.01003 0.00154 -0.00331 -0.00283 48 21 H 1S 0.00275 -0.00433 0.00038 0.00440 0.00345 49 22 O 1S 0.00008 0.00267 -0.00045 0.00146 0.00098 50 1PX 0.00262 -0.04423 0.00522 -0.02398 0.00505 51 1PY 0.00037 -0.00370 0.00146 -0.00174 -0.00112 52 1PZ 0.00472 -0.06600 0.00834 -0.03516 -0.00028 53 23 O 1S -0.00273 0.00654 0.00010 0.00281 -0.00319 54 1PX -0.00422 0.02545 -0.00115 0.01374 -0.02940 55 1PY -0.00295 0.00973 0.00066 0.00624 0.00035 56 1PZ -0.00006 -0.00222 0.00070 -0.00453 -0.03081 6 7 8 9 10 6 1PX 0.95952 7 1PY 0.00256 1.04873 8 1PZ 0.00043 0.01329 0.96770 9 3 C 1S 0.28653 0.19506 -0.25472 1.08631 10 1PX -0.28753 -0.25912 0.37725 0.02859 1.07750 11 1PY -0.22653 -0.01955 0.14806 -0.02409 -0.01952 12 1PZ 0.33023 0.17807 -0.16595 -0.02399 0.05633 13 4 C 1S 0.00220 -0.00758 -0.00016 0.20037 -0.02266 14 1PX 0.02397 -0.01459 0.00525 -0.02259 0.07802 15 1PY 0.02142 0.01422 -0.00210 -0.43805 0.01346 16 1PZ 0.00321 0.00453 0.00881 0.01291 -0.01291 17 5 C 1S 0.02900 -0.03304 0.02873 0.00184 0.00061 18 1PX -0.22132 0.06999 -0.11726 0.00220 0.02398 19 1PY -0.07002 0.03510 -0.05248 0.00758 0.01460 20 1PZ -0.11729 0.05249 -0.11437 -0.00016 0.00526 21 6 C 1S -0.00400 -0.00645 -0.00385 -0.02084 0.01591 22 1PX -0.01695 0.00182 -0.02138 -0.01557 0.03027 23 1PY 0.00311 0.00803 0.02535 0.00963 -0.01761 24 1PZ -0.00026 -0.01775 0.00890 0.00630 0.01071 25 7 H 1S 0.00030 -0.01480 -0.01280 0.03988 -0.05576 26 8 H 1S -0.10783 -0.79150 -0.07576 -0.02348 0.02838 27 9 H 1S 0.03056 -0.01007 0.02294 0.50298 0.73368 28 10 H 1S 0.05374 0.00096 0.00061 -0.00454 -0.00346 29 11 H 1S -0.01037 0.01199 -0.01095 0.03433 -0.00282 30 12 H 1S 0.00321 0.02141 0.06558 0.00805 -0.00656 31 13 H 1S 0.01230 0.01902 -0.02609 -0.00622 0.00949 32 14 H 1S -0.00980 -0.00405 -0.00426 0.50989 -0.08086 33 15 C 1S 0.00480 -0.00832 0.00433 -0.01117 0.00911 34 1PX -0.00833 0.00808 -0.00816 -0.02416 0.02778 35 1PY -0.01456 0.01012 -0.01085 -0.00376 0.00622 36 1PZ 0.01827 -0.00246 0.00914 -0.02464 0.03054 37 16 C 1S -0.12717 0.05932 -0.08634 -0.01588 0.01302 38 1PX -0.25822 0.12214 -0.20732 -0.00050 0.00014 39 1PY 0.08476 -0.02076 0.05693 0.01167 -0.01518 40 1PZ -0.28667 0.10816 -0.19156 0.00279 0.01845 41 17 C 1S -0.00595 0.00223 -0.00307 -0.00202 0.00303 42 1PX -0.00964 0.00287 -0.00489 -0.00286 0.00375 43 1PY 0.01645 -0.00204 0.00652 0.00406 -0.00719 44 1PZ 0.01565 -0.00379 0.00974 0.00228 -0.00375 45 18 H 1S -0.04586 0.01972 -0.03006 0.00112 0.00005 46 19 H 1S 0.00249 -0.00573 -0.00652 -0.00529 -0.00013 47 20 H 1S 0.00745 -0.00220 0.00562 0.00280 -0.00358 48 21 H 1S -0.01064 0.00529 -0.00824 0.00005 0.00102 49 22 O 1S -0.00556 0.00218 -0.00367 -0.00041 0.00103 50 1PX -0.01160 0.00687 -0.00860 0.00935 -0.00962 51 1PY 0.00927 -0.00543 0.00697 -0.00097 -0.00031 52 1PZ 0.01181 -0.00824 0.01186 0.00590 -0.00927 53 23 O 1S 0.00868 0.00213 0.00100 0.00485 -0.00754 54 1PX 0.07242 -0.02507 0.04953 0.00955 -0.01269 55 1PY 0.01539 -0.00145 0.00071 0.00547 -0.00837 56 1PZ 0.07954 -0.03578 0.06456 -0.00378 -0.00117 11 12 13 14 15 11 1PY 1.00092 12 1PZ 0.01448 1.09980 13 4 C 1S 0.43805 0.01302 1.08632 14 1PX -0.01332 -0.01291 0.02859 1.07749 15 1PY -0.74642 -0.00570 0.02411 0.01952 1.00094 16 1PZ 0.00549 0.07246 -0.02398 0.05634 -0.01449 17 5 C 1S -0.00160 -0.00418 0.23065 -0.36476 0.16068 18 1PX -0.02143 0.00320 0.28659 -0.28770 0.22642 19 1PY 0.01422 -0.00453 -0.19494 0.25899 -0.01939 20 1PZ 0.00209 0.00881 -0.25474 0.37733 -0.14794 21 6 C 1S -0.00971 -0.01037 -0.00176 0.00044 0.00033 22 1PX 0.03501 -0.02628 -0.01260 -0.03505 -0.01367 23 1PY -0.00809 0.00879 0.00194 -0.00280 0.00410 24 1PZ 0.03425 -0.01235 0.00955 -0.04287 0.01007 25 7 H 1S -0.02269 0.04141 0.00805 -0.00656 -0.00362 26 8 H 1S 0.00581 -0.01894 0.03433 -0.00281 -0.06312 27 9 H 1S -0.25446 0.32325 -0.00454 -0.00346 0.00142 28 10 H 1S -0.00142 -0.00839 0.50299 0.73361 0.25451 29 11 H 1S 0.06312 0.00264 -0.02348 0.02839 -0.00580 30 12 H 1S 0.00361 0.00253 0.03987 -0.05576 0.02267 31 13 H 1S -0.01089 0.00351 0.50989 -0.08085 0.27759 32 14 H 1S -0.27740 -0.79233 -0.00622 0.00949 0.01089 33 15 C 1S -0.00331 -0.00592 -0.01588 0.01304 -0.00637 34 1PX -0.00134 -0.01602 -0.00050 0.00014 -0.00137 35 1PY -0.00256 0.00044 -0.01167 0.01518 -0.00278 36 1PZ -0.00696 -0.01718 0.00278 0.01847 0.00530 37 16 C 1S 0.00637 0.01649 -0.01116 0.00911 0.00331 38 1PX 0.00137 0.00612 -0.02417 0.02780 0.00135 39 1PY -0.00278 -0.01202 0.00376 -0.00623 -0.00257 40 1PZ -0.00530 0.00302 -0.02465 0.03057 0.00696 41 17 C 1S 0.00148 0.00005 -0.00202 0.00303 -0.00148 42 1PX 0.00132 0.00074 -0.00286 0.00375 -0.00132 43 1PY -0.00284 -0.00218 -0.00407 0.00720 -0.00284 44 1PZ -0.00061 -0.00122 0.00228 -0.00375 0.00061 45 18 H 1S -0.00102 0.00531 -0.00529 -0.00012 0.00260 46 19 H 1S -0.00260 -0.00929 0.00112 0.00005 0.00102 47 20 H 1S -0.00063 0.00093 0.00280 -0.00358 0.00063 48 21 H 1S -0.00060 -0.00043 0.00005 0.00102 0.00060 49 22 O 1S 0.00142 -0.00004 0.00486 -0.00755 0.00206 50 1PX 0.00330 0.00504 0.00956 -0.01270 0.00414 51 1PY -0.00189 -0.00110 -0.00547 0.00838 -0.00330 52 1PZ 0.00043 0.00587 -0.00378 -0.00116 -0.00149 53 23 O 1S -0.00206 -0.00078 -0.00041 0.00103 -0.00142 54 1PX -0.00413 -0.00150 0.00935 -0.00963 -0.00330 55 1PY -0.00329 -0.00309 0.00097 0.00032 -0.00189 56 1PZ 0.00149 0.00176 0.00591 -0.00928 -0.00044 16 17 18 19 20 16 1PZ 1.09982 17 5 C 1S 0.27281 1.12079 18 1PX 0.33031 -0.02216 0.95943 19 1PY -0.17795 0.05410 -0.00259 1.04872 20 1PZ -0.16597 -0.02303 0.00038 -0.01328 0.96763 21 6 C 1S -0.01259 0.29505 -0.11195 -0.23496 0.41973 22 1PX -0.01532 0.09644 0.49881 0.03496 0.48018 23 1PY -0.01465 0.21977 -0.03709 -0.04049 0.34689 24 1PZ 0.01670 -0.44382 0.36896 0.35676 -0.26905 25 7 H 1S 0.00253 0.03781 0.00322 -0.02142 0.06558 26 8 H 1S 0.00262 0.01613 -0.01036 -0.01199 -0.01095 27 9 H 1S -0.00839 0.01365 0.05376 -0.00095 0.00061 28 10 H 1S 0.32338 -0.00107 0.03055 0.01007 0.02295 29 11 H 1S -0.01895 0.56797 -0.10792 0.79151 -0.07553 30 12 H 1S 0.04141 -0.02033 0.00030 0.01480 -0.01280 31 13 H 1S -0.79227 -0.00819 -0.00980 0.00405 -0.00426 32 14 H 1S 0.00352 0.02360 0.01229 -0.01901 -0.02609 33 15 C 1S 0.01648 0.02927 -0.12730 -0.05937 -0.08646 34 1PX 0.00610 0.09389 -0.25823 -0.12215 -0.20740 35 1PY 0.01201 0.02356 -0.08477 -0.02074 -0.05696 36 1PZ 0.00302 0.10400 -0.28666 -0.10816 -0.19158 37 16 C 1S -0.00592 -0.00522 0.00482 0.00833 0.00434 38 1PX -0.01602 -0.01249 -0.00832 -0.00809 -0.00816 39 1PY -0.00044 0.00191 0.01457 0.01014 0.01086 40 1PZ -0.01719 -0.01800 0.01828 0.00245 0.00914 41 17 C 1S 0.00005 0.00132 -0.00595 -0.00223 -0.00307 42 1PX 0.00074 0.00254 -0.00964 -0.00288 -0.00490 43 1PY 0.00218 0.00310 -0.01646 -0.00204 -0.00653 44 1PZ -0.00121 -0.00274 0.01565 0.00379 0.00974 45 18 H 1S -0.00929 -0.00149 0.00253 0.00574 -0.00648 46 19 H 1S 0.00531 0.01334 -0.04583 -0.01971 -0.03005 47 20 H 1S 0.00093 -0.00283 0.00744 0.00220 0.00562 48 21 H 1S -0.00043 0.00345 -0.01064 -0.00529 -0.00824 49 22 O 1S -0.00078 -0.00319 0.00868 -0.00213 0.00099 50 1PX -0.00149 -0.02941 0.07239 0.02506 0.04952 51 1PY 0.00309 -0.00035 -0.01541 -0.00146 -0.00072 52 1PZ 0.00177 -0.03082 0.07948 0.03576 0.06455 53 23 O 1S -0.00004 0.00098 -0.00556 -0.00218 -0.00367 54 1PX 0.00504 0.00505 -0.01159 -0.00686 -0.00859 55 1PY 0.00110 0.00113 -0.00928 -0.00543 -0.00698 56 1PZ 0.00588 -0.00028 0.01182 0.00825 0.01188 21 22 23 24 25 21 6 C 1S 1.10352 22 1PX -0.00866 1.05087 23 1PY 0.03652 -0.00555 1.00039 24 1PZ 0.06192 -0.01675 0.03281 1.01976 25 7 H 1S -0.01696 -0.00945 0.02020 -0.00455 0.85669 26 8 H 1S 0.04544 0.00744 -0.06506 0.00129 -0.01397 27 9 H 1S 0.00436 0.00756 -0.00185 -0.00022 0.00081 28 10 H 1S 0.00107 -0.07278 -0.00577 -0.03991 0.00076 29 11 H 1S -0.01643 0.00516 -0.00645 0.02333 -0.01228 30 12 H 1S 0.57301 -0.34500 0.39864 0.59721 -0.01381 31 13 H 1S 0.03664 0.04715 0.02824 -0.02640 0.00776 32 14 H 1S 0.00532 0.00109 -0.00189 -0.00035 -0.00976 33 15 C 1S 0.00076 0.00697 0.00367 -0.00019 0.00332 34 1PX -0.00511 0.01423 0.00435 0.01321 0.00546 35 1PY 0.00076 0.01643 0.00613 0.00798 0.00024 36 1PZ -0.00099 -0.03723 -0.00145 -0.01399 0.00300 37 16 C 1S -0.00669 0.05327 0.00726 0.03001 0.00788 38 1PX -0.01039 0.17180 0.02101 0.09449 0.01741 39 1PY 0.00121 -0.03163 -0.00528 -0.01676 -0.00340 40 1PZ -0.00914 0.18276 0.01637 0.09810 0.01893 41 17 C 1S -0.00459 0.01089 0.00006 0.00064 -0.00111 42 1PX 0.00135 -0.00179 -0.00058 -0.00127 0.00259 43 1PY 0.00208 -0.00807 0.00072 -0.00356 -0.00225 44 1PZ -0.00618 0.00309 -0.00336 -0.00558 -0.00282 45 18 H 1S 0.00537 0.05436 0.00677 0.02252 0.00312 46 19 H 1S 0.00339 -0.02468 -0.00320 -0.01306 0.00035 47 20 H 1S 0.00284 -0.01004 -0.00154 -0.00332 0.00080 48 21 H 1S 0.00275 -0.00432 -0.00038 0.00441 0.01145 49 22 O 1S -0.00274 0.00654 -0.00010 0.00281 0.00056 50 1PX -0.00422 0.02546 0.00116 0.01375 0.00047 51 1PY 0.00295 -0.00972 0.00066 -0.00624 -0.00073 52 1PZ -0.00006 -0.00222 -0.00070 -0.00453 -0.00172 53 23 O 1S 0.00008 0.00267 0.00045 0.00146 0.00046 54 1PX 0.00262 -0.04428 -0.00523 -0.02401 -0.00213 55 1PY -0.00037 0.00371 0.00147 0.00175 -0.00127 56 1PZ 0.00472 -0.06607 -0.00836 -0.03520 -0.00412 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S 0.00517 0.85782 28 10 H 1S -0.00392 -0.03023 0.85782 29 11 H 1S 0.00767 -0.00392 0.00516 0.86794 30 12 H 1S -0.01228 0.00077 0.00081 -0.01397 0.85668 31 13 H 1S -0.00775 0.04076 0.02118 -0.00581 -0.00976 32 14 H 1S -0.00582 0.02117 0.04077 -0.00775 0.00776 33 15 C 1S 0.00797 0.00449 0.02582 -0.00293 0.00789 34 1PX -0.01121 0.01258 0.03688 -0.00961 0.01741 35 1PY -0.01298 0.00007 0.01444 0.00465 0.00340 36 1PZ -0.01061 0.00696 0.03784 0.00240 0.01893 37 16 C 1S -0.00294 0.02580 0.00449 0.00798 0.00331 38 1PX -0.00961 0.03688 0.01258 -0.01122 0.00546 39 1PY -0.00464 -0.01444 -0.00008 0.01300 -0.00024 40 1PZ 0.00240 0.03784 0.00697 -0.01062 0.00300 41 17 C 1S -0.00043 0.00110 0.00110 -0.00043 -0.00111 42 1PX -0.00020 0.00247 0.00247 -0.00020 0.00259 43 1PY -0.00156 -0.00561 0.00561 0.00156 0.00226 44 1PZ 0.00087 -0.00349 -0.00349 0.00087 -0.00282 45 18 H 1S -0.00183 0.00820 0.00427 0.00998 0.00034 46 19 H 1S 0.00999 0.00427 0.00820 -0.00183 0.00312 47 20 H 1S 0.00032 -0.00223 -0.00223 0.00032 0.00080 48 21 H 1S -0.00063 0.00154 0.00154 -0.00063 0.01145 49 22 O 1S -0.00010 0.00166 -0.00378 -0.00037 0.00046 50 1PX 0.00079 -0.00203 -0.01612 -0.00048 -0.00213 51 1PY 0.00183 -0.00137 0.00635 0.00397 0.00127 52 1PZ 0.00678 -0.00318 -0.00863 0.00528 -0.00411 53 23 O 1S -0.00037 -0.00378 0.00166 -0.00010 0.00056 54 1PX -0.00047 -0.01612 -0.00204 0.00080 0.00047 55 1PY -0.00397 -0.00635 0.00137 -0.00183 0.00073 56 1PZ 0.00528 -0.00863 -0.00318 0.00679 -0.00172 31 32 33 34 35 31 13 H 1S 0.87073 32 14 H 1S -0.02455 0.87074 33 15 C 1S -0.01117 0.00241 1.12967 34 1PX -0.00858 0.00351 0.11544 0.88918 35 1PY -0.00758 -0.00067 0.02267 0.09276 0.97600 36 1PZ -0.02462 0.00328 -0.07087 0.10939 -0.04775 37 16 C 1S 0.00242 -0.01117 0.32546 0.06846 -0.49082 38 1PX 0.00352 -0.00859 0.06855 0.40122 0.02117 39 1PY 0.00067 0.00759 0.49075 -0.02119 -0.61328 40 1PZ 0.00328 -0.02462 0.05575 0.26841 0.08033 41 17 C 1S -0.00039 -0.00039 0.02047 -0.02565 0.05032 42 1PX -0.00117 -0.00117 -0.00005 0.01306 0.02223 43 1PY -0.00326 0.00326 0.04268 0.05694 -0.01922 44 1PZ 0.00169 0.00169 -0.00422 -0.01430 -0.02570 45 18 H 1S 0.02587 -0.00322 0.61445 0.24199 0.50182 46 19 H 1S -0.00321 0.02588 -0.04439 -0.00525 0.02988 47 20 H 1S 0.00128 0.00129 0.03211 -0.04840 0.01117 48 21 H 1S -0.00057 -0.00057 0.02194 -0.02797 0.00716 49 22 O 1S 0.00339 -0.00024 0.08769 -0.24103 0.09825 50 1PX 0.01060 0.00021 0.34559 -0.38860 0.24671 51 1PY -0.00498 0.00041 -0.16197 0.28730 0.02774 52 1PZ 0.00484 -0.00089 -0.18271 0.40625 -0.12232 53 23 O 1S -0.00024 0.00339 0.01849 0.03477 -0.03308 54 1PX 0.00021 0.01060 -0.00776 -0.10087 0.02472 55 1PY -0.00041 0.00498 -0.06708 0.02390 0.04237 56 1PZ -0.00089 0.00485 -0.02775 -0.06382 -0.05321 36 37 38 39 40 36 1PZ 0.99902 37 16 C 1S 0.05547 1.12965 38 1PX 0.26837 0.11536 0.88919 39 1PY -0.08059 -0.02259 -0.09280 0.97599 40 1PZ 0.43122 -0.07098 0.10931 0.04774 0.99903 41 17 C 1S 0.03118 0.02047 -0.02564 -0.05033 0.03118 42 1PX -0.00049 -0.00005 0.01307 -0.02223 -0.00050 43 1PY -0.04432 -0.04268 -0.05692 -0.01924 0.04432 44 1PZ -0.01057 -0.00423 -0.01433 0.02569 -0.01056 45 18 H 1S -0.49922 -0.04439 -0.00531 -0.02984 -0.04031 46 19 H 1S -0.04023 0.61448 0.24226 -0.50173 -0.49914 47 20 H 1S 0.02818 0.03211 -0.04838 -0.01118 0.02819 48 21 H 1S 0.02283 0.02194 -0.02799 -0.00718 0.02282 49 22 O 1S 0.15510 0.01849 0.03477 0.03308 -0.01743 50 1PX 0.43710 -0.00773 -0.10084 -0.02472 -0.05854 51 1PY -0.17268 0.06708 -0.02387 0.04234 0.00793 52 1PZ -0.03828 -0.02768 -0.06378 0.05323 -0.12609 53 23 O 1S -0.01744 0.08771 -0.24102 -0.09833 0.15510 54 1PX -0.05854 0.34557 -0.38840 -0.24686 0.43709 55 1PY -0.00789 0.16209 -0.28744 0.02759 0.17278 56 1PZ -0.12612 -0.18271 0.40626 0.12243 -0.03818 41 42 43 44 45 41 17 C 1S 1.12671 42 1PX -0.10466 0.96824 43 1PY -0.00002 0.00001 0.68783 44 1PZ 0.09257 0.10660 -0.00004 1.00378 45 18 H 1S 0.04625 0.04688 0.07265 -0.03713 0.82534 46 19 H 1S 0.04626 0.04690 -0.07264 -0.03716 0.01516 47 20 H 1S 0.55895 -0.75651 -0.00003 -0.26897 -0.00002 48 21 H 1S 0.56385 0.15191 -0.00011 0.78525 -0.00525 49 22 O 1S 0.06169 0.11719 0.23989 -0.10045 -0.00811 50 1PX -0.15616 -0.05269 -0.29535 0.13721 -0.00771 51 1PY -0.33905 -0.39037 -0.45653 0.33696 0.03742 52 1PZ 0.13024 0.13665 0.29148 -0.01243 0.02355 53 23 O 1S 0.06168 0.11722 -0.23983 -0.10051 0.02159 54 1PX -0.15620 -0.05280 0.29537 0.13734 0.05723 55 1PY 0.33898 0.39039 -0.45629 -0.33705 0.04116 56 1PZ 0.13032 0.13679 -0.29155 -0.01260 -0.00636 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S -0.00002 0.87190 48 21 H 1S -0.00525 -0.05730 0.87367 49 22 O 1S 0.02159 -0.00215 0.00456 1.85725 50 1PX 0.05722 0.03679 -0.04896 -0.09307 1.45282 51 1PY -0.04116 0.04613 0.03787 0.25198 -0.00775 52 1PZ -0.00641 0.05988 -0.07382 0.02950 0.30469 53 23 O 1S -0.00810 -0.00215 0.00455 0.02559 -0.03799 54 1PX -0.00771 0.03679 -0.04895 -0.03799 -0.01384 55 1PY -0.03743 -0.04614 -0.03787 -0.00504 -0.01996 56 1PZ 0.02353 0.05987 -0.07381 0.03847 0.02587 51 52 53 54 55 51 1PY 1.40149 52 1PZ 0.06699 1.71435 53 23 O 1S 0.00503 0.03848 1.85724 54 1PX 0.01993 0.02585 -0.09304 1.45284 55 1PY 0.16330 0.02525 -0.25200 0.00768 1.40154 56 1PZ -0.02520 0.02803 0.02947 0.30470 -0.06699 56 56 1PZ 1.71423 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10351 2 1PX 0.00000 1.05078 3 1PY 0.00000 0.00000 1.00040 4 1PZ 0.00000 0.00000 0.00000 1.01972 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12078 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95952 7 1PY 0.00000 1.04873 8 1PZ 0.00000 0.00000 0.96770 9 3 C 1S 0.00000 0.00000 0.00000 1.08631 10 1PX 0.00000 0.00000 0.00000 0.00000 1.07750 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00092 12 1PZ 0.00000 1.09980 13 4 C 1S 0.00000 0.00000 1.08632 14 1PX 0.00000 0.00000 0.00000 1.07749 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00094 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09982 17 5 C 1S 0.00000 1.12079 18 1PX 0.00000 0.00000 0.95943 19 1PY 0.00000 0.00000 0.00000 1.04872 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96763 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10352 22 1PX 0.00000 1.05087 23 1PY 0.00000 0.00000 1.00039 24 1PZ 0.00000 0.00000 0.00000 1.01976 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85669 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S 0.00000 0.85782 28 10 H 1S 0.00000 0.00000 0.85782 29 11 H 1S 0.00000 0.00000 0.00000 0.86794 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85668 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.87073 32 14 H 1S 0.00000 0.87074 33 15 C 1S 0.00000 0.00000 1.12967 34 1PX 0.00000 0.00000 0.00000 0.88918 35 1PY 0.00000 0.00000 0.00000 0.00000 0.97600 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.99902 37 16 C 1S 0.00000 1.12965 38 1PX 0.00000 0.00000 0.88919 39 1PY 0.00000 0.00000 0.00000 0.97599 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.99903 41 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12671 42 1PX 0.00000 0.96824 43 1PY 0.00000 0.00000 0.68783 44 1PZ 0.00000 0.00000 0.00000 1.00378 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.82534 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.82533 47 20 H 1S 0.00000 0.87190 48 21 H 1S 0.00000 0.00000 0.87367 49 22 O 1S 0.00000 0.00000 0.00000 1.85725 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45282 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40149 52 1PZ 0.00000 1.71435 53 23 O 1S 0.00000 0.00000 1.85724 54 1PX 0.00000 0.00000 0.00000 1.45284 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40154 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71423 Gross orbital populations: 1 1 1 C 1S 1.10351 2 1PX 1.05078 3 1PY 1.00040 4 1PZ 1.01972 5 2 C 1S 1.12078 6 1PX 0.95952 7 1PY 1.04873 8 1PZ 0.96770 9 3 C 1S 1.08631 10 1PX 1.07750 11 1PY 1.00092 12 1PZ 1.09980 13 4 C 1S 1.08632 14 1PX 1.07749 15 1PY 1.00094 16 1PZ 1.09982 17 5 C 1S 1.12079 18 1PX 0.95943 19 1PY 1.04872 20 1PZ 0.96763 21 6 C 1S 1.10352 22 1PX 1.05087 23 1PY 1.00039 24 1PZ 1.01976 25 7 H 1S 0.85669 26 8 H 1S 0.86793 27 9 H 1S 0.85782 28 10 H 1S 0.85782 29 11 H 1S 0.86794 30 12 H 1S 0.85668 31 13 H 1S 0.87073 32 14 H 1S 0.87074 33 15 C 1S 1.12967 34 1PX 0.88918 35 1PY 0.97600 36 1PZ 0.99902 37 16 C 1S 1.12965 38 1PX 0.88919 39 1PY 0.97599 40 1PZ 0.99903 41 17 C 1S 1.12671 42 1PX 0.96824 43 1PY 0.68783 44 1PZ 1.00378 45 18 H 1S 0.82534 46 19 H 1S 0.82533 47 20 H 1S 0.87190 48 21 H 1S 0.87367 49 22 O 1S 1.85725 50 1PX 1.45282 51 1PY 1.40149 52 1PZ 1.71435 53 23 O 1S 1.85724 54 1PX 1.45284 55 1PY 1.40154 56 1PZ 1.71423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096725 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.264534 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264569 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.096565 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174540 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856693 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867935 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857823 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867942 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856684 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870736 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993867 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993855 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786560 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825345 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825328 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871898 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873675 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425904 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425855 Mulliken charges: 1 1 C -0.174410 2 C -0.096725 3 C -0.264534 4 C -0.264569 5 C -0.096565 6 C -0.174540 7 H 0.143307 8 H 0.132065 9 H 0.142175 10 H 0.142177 11 H 0.132058 12 H 0.143316 13 H 0.129267 14 H 0.129264 15 C 0.006133 16 C 0.006145 17 C 0.213440 18 H 0.174655 19 H 0.174672 20 H 0.128102 21 H 0.126325 22 O -0.425904 23 O -0.425855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031103 2 C 0.035340 3 C 0.006906 4 C 0.006875 5 C 0.035493 6 C -0.031224 15 C 0.180789 16 C 0.180817 17 C 0.467867 22 O -0.425904 23 O -0.425855 APT charges: 1 1 C -0.220380 2 C -0.033955 3 C -0.275263 4 C -0.275297 5 C -0.033708 6 C -0.220733 7 H 0.156498 8 H 0.123974 9 H 0.137787 10 H 0.137787 11 H 0.123998 12 H 0.156526 13 H 0.120279 14 H 0.120276 15 C 0.147487 16 C 0.147764 17 C 0.387562 18 H 0.159973 19 H 0.159922 20 H 0.104267 21 H 0.060205 22 O -0.592403 23 O -0.592511 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063882 2 C 0.090019 3 C -0.017201 4 C -0.017230 5 C 0.090290 6 C -0.064207 15 C 0.307460 16 C 0.307686 17 C 0.552035 22 O -0.592403 23 O -0.592511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1535 Y= 0.0000 Z= -0.8202 Tot= 1.4154 N-N= 3.821406705399D+02 E-N=-6.880740043650D+02 KE=-3.752889511794D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023685 2 O -1.086770 -1.118411 3 O -1.057411 -0.868338 4 O -0.964277 -0.969575 5 O -0.953676 -0.967514 6 O -0.944923 -0.984037 7 O -0.867809 -0.803182 8 O -0.801060 -0.735983 9 O -0.787716 -0.817662 10 O -0.765502 -0.794923 11 O -0.658261 -0.633338 12 O -0.634244 -0.606787 13 O -0.621550 -0.602741 14 O -0.602478 -0.640977 15 O -0.583670 -0.555604 16 O -0.567797 -0.543443 17 O -0.552636 -0.507328 18 O -0.528804 -0.499506 19 O -0.502938 -0.527598 20 O -0.499280 -0.493963 21 O -0.493852 -0.487845 22 O -0.486214 -0.342753 23 O -0.463791 -0.415826 24 O -0.461717 -0.470796 25 O -0.443936 -0.403921 26 O -0.429388 -0.448083 27 O -0.423914 -0.445382 28 O -0.388794 -0.382058 29 O -0.308450 -0.370858 30 O -0.298957 -0.302331 31 V 0.016331 -0.300418 32 V 0.017869 -0.285197 33 V 0.061146 -0.190744 34 V 0.083466 -0.151131 35 V 0.089342 -0.257395 36 V 0.113460 -0.133736 37 V 0.143966 -0.214546 38 V 0.148814 -0.227470 39 V 0.162433 -0.159732 40 V 0.168111 -0.154209 41 V 0.173744 -0.219009 42 V 0.184890 -0.270750 43 V 0.185579 -0.196648 44 V 0.188632 -0.267241 45 V 0.192295 -0.245692 46 V 0.199766 -0.226001 47 V 0.207496 -0.259820 48 V 0.208363 -0.240241 49 V 0.212164 -0.257046 50 V 0.217984 -0.270275 51 V 0.219141 -0.261650 52 V 0.227083 -0.263246 53 V 0.230033 -0.261827 54 V 0.236027 -0.243497 55 V 0.239531 -0.246721 56 V 0.241071 -0.215530 Total kinetic energy from orbitals=-3.752889511794D+01 Exact polarizability: 83.331 -0.001 86.560 2.901 0.004 76.888 Approx polarizability: 57.130 -0.001 83.073 0.865 0.006 68.597 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 --- -936.0510 -1.8784 -1.1190 -0.0137 0.0968 0.8641 Low frequencies --- 2.3531 77.0933 127.1507 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3973432 6.6553056 9.7210498 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 -- -936.0510 77.0932 127.1507 Red. masses -- 6.6538 3.9375 4.6152 Frc consts -- 3.4350 0.0138 0.0440 IR Inten -- 0.6502 0.0854 0.2474 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.06 0.09 -0.12 -0.01 0.05 -0.04 0.05 2 6 0.23 -0.07 0.24 0.16 -0.06 -0.01 0.20 -0.10 0.16 3 6 -0.01 0.00 0.00 0.03 0.08 -0.08 0.13 -0.06 0.12 4 6 -0.01 0.00 0.00 -0.03 0.08 0.08 -0.13 -0.06 -0.12 5 6 0.23 0.07 0.24 -0.16 -0.06 0.01 -0.20 -0.10 -0.16 6 6 0.03 0.11 -0.06 -0.09 -0.12 0.01 -0.05 -0.04 -0.05 7 1 -0.20 0.05 -0.08 0.16 -0.19 -0.01 0.05 -0.01 0.08 8 1 0.03 -0.02 0.00 0.26 -0.07 -0.04 0.18 -0.09 0.14 9 1 0.03 0.02 -0.06 0.09 0.07 -0.24 0.17 0.16 0.20 10 1 0.03 -0.02 -0.06 -0.09 0.07 0.24 -0.17 0.16 -0.20 11 1 0.03 0.02 0.00 -0.26 -0.07 0.04 -0.18 -0.09 -0.14 12 1 -0.20 -0.05 -0.08 -0.16 -0.19 0.01 -0.05 -0.01 -0.08 13 1 -0.07 0.01 0.01 0.09 0.18 0.11 -0.22 -0.23 -0.17 14 1 -0.07 -0.01 0.01 -0.09 0.18 -0.11 0.22 -0.23 0.17 15 6 -0.24 -0.13 -0.22 0.05 -0.07 -0.05 0.04 0.12 0.08 16 6 -0.24 0.13 -0.22 -0.05 -0.07 0.05 -0.04 0.12 -0.08 17 6 -0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 18 1 0.28 0.13 0.30 0.08 -0.18 -0.15 -0.16 0.12 -0.03 19 1 0.28 -0.13 0.30 -0.08 -0.18 0.15 0.16 0.12 0.03 20 1 -0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.01 0.03 0.06 -0.16 -0.01 0.06 0.11 23 8 0.00 -0.01 0.01 -0.03 0.06 0.16 0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.6661 182.4185 203.9888 Red. masses -- 2.9500 2.2850 3.5180 Frc consts -- 0.0438 0.0448 0.0863 IR Inten -- 3.2180 0.0946 7.8012 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.06 0.05 0.07 0.04 0.13 0.00 0.12 2 6 0.05 0.00 0.03 0.05 0.01 0.08 -0.01 0.00 0.07 3 6 -0.01 0.00 -0.05 -0.09 -0.01 -0.10 -0.08 0.00 -0.02 4 6 -0.01 0.00 -0.05 0.09 -0.01 0.10 -0.08 0.00 -0.02 5 6 0.05 0.00 0.03 -0.05 0.01 -0.08 -0.01 0.00 0.07 6 6 0.14 0.00 0.06 -0.05 0.07 -0.04 0.13 0.00 0.12 7 1 0.20 0.00 0.10 0.12 0.09 0.09 0.25 0.00 0.19 8 1 0.05 0.00 0.05 0.07 0.00 0.15 -0.04 0.01 0.09 9 1 0.02 0.00 -0.13 -0.03 -0.17 -0.40 -0.05 0.00 -0.10 10 1 0.02 0.00 -0.13 0.03 -0.17 0.40 -0.05 0.00 -0.10 11 1 0.05 0.00 0.05 -0.07 0.00 -0.15 -0.04 -0.01 0.09 12 1 0.20 0.00 0.10 -0.12 0.09 -0.09 0.25 0.00 0.19 13 1 -0.09 0.00 -0.05 0.39 0.13 0.14 -0.17 0.00 -0.02 14 1 -0.09 0.00 -0.05 -0.39 0.13 -0.14 -0.17 0.00 -0.02 15 6 0.01 0.00 0.09 0.04 -0.02 0.03 0.02 0.00 0.00 16 6 0.01 0.00 0.09 -0.04 -0.02 -0.03 0.02 0.00 0.00 17 6 -0.22 0.00 -0.21 0.00 -0.03 0.00 0.11 0.00 0.08 18 1 0.04 0.00 0.10 -0.02 -0.04 -0.01 0.08 0.00 0.02 19 1 0.04 0.00 0.10 0.02 -0.04 0.01 0.08 0.00 0.02 20 1 -0.12 0.00 -0.54 0.00 0.06 0.00 -0.01 0.00 0.47 21 1 -0.56 0.00 -0.16 0.00 -0.13 0.00 0.52 0.00 0.02 22 8 -0.05 0.01 0.00 0.07 -0.02 0.10 -0.10 -0.01 -0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 -0.10 -0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7386 256.3673 359.3369 Red. masses -- 4.5012 4.4626 2.9002 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0085 6.4357 2.7779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.04 0.00 -0.09 0.15 0.00 0.05 2 6 -0.01 0.04 -0.04 0.08 0.01 -0.08 -0.11 0.02 -0.06 3 6 0.06 0.11 0.08 0.22 0.00 0.08 0.01 0.00 0.10 4 6 -0.06 0.11 -0.08 0.22 0.00 0.08 0.01 0.00 0.10 5 6 0.01 0.04 0.04 0.08 -0.01 -0.08 -0.11 -0.02 -0.06 6 6 0.02 0.00 0.02 0.04 0.00 -0.09 0.15 0.00 0.05 7 1 -0.05 -0.01 -0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 8 1 0.06 0.04 -0.06 0.08 0.01 -0.12 -0.27 0.05 -0.14 9 1 0.03 0.24 0.29 0.15 0.00 0.26 -0.06 0.01 0.30 10 1 -0.03 0.24 -0.29 0.15 0.00 0.26 -0.06 -0.01 0.30 11 1 -0.06 0.04 0.06 0.08 -0.01 -0.12 -0.27 -0.05 -0.14 12 1 0.05 -0.01 0.05 -0.01 0.00 -0.12 0.32 0.00 0.15 13 1 -0.28 0.01 -0.10 0.39 0.00 0.08 0.21 0.01 0.09 14 1 0.28 0.01 0.10 0.39 0.00 0.08 0.21 -0.01 0.09 15 6 0.07 -0.17 -0.01 -0.08 0.00 0.09 -0.10 -0.01 -0.15 16 6 -0.07 -0.17 0.01 -0.08 0.00 0.09 -0.10 0.01 -0.15 17 6 0.00 0.06 0.00 -0.09 0.00 0.09 -0.01 0.00 -0.02 18 1 0.13 -0.24 -0.05 -0.06 -0.01 0.09 -0.12 0.01 -0.14 19 1 -0.13 -0.24 0.05 -0.06 0.01 0.09 -0.12 -0.01 -0.14 20 1 0.00 0.30 0.00 -0.16 0.00 0.29 0.02 0.00 -0.10 21 1 0.00 -0.07 0.00 0.11 0.00 0.06 -0.08 0.00 -0.01 22 8 0.24 -0.02 0.12 -0.20 -0.01 -0.06 0.03 0.01 0.04 23 8 -0.24 -0.02 -0.12 -0.19 0.01 -0.06 0.03 -0.01 0.04 10 11 12 A A A Frequencies -- 456.2294 527.1848 534.9737 Red. masses -- 2.5011 5.0094 4.4480 Frc consts -- 0.3067 0.8203 0.7500 IR Inten -- 0.5438 1.2109 1.6724 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.02 0.08 -0.02 -0.14 0.17 0.13 0.11 -0.06 2 6 -0.07 0.02 -0.05 -0.11 -0.03 0.10 0.00 0.05 -0.08 3 6 0.00 -0.03 0.01 -0.16 0.18 0.12 0.06 -0.09 -0.04 4 6 0.00 -0.03 -0.01 0.16 0.18 -0.12 -0.06 -0.09 0.04 5 6 0.07 0.02 0.05 0.11 -0.03 -0.10 0.00 0.05 0.08 6 6 -0.19 -0.02 -0.08 0.02 -0.14 -0.17 -0.13 0.11 0.06 7 1 0.56 -0.08 0.25 0.12 -0.04 0.30 0.28 0.02 -0.01 8 1 -0.07 0.01 -0.02 -0.06 -0.01 -0.08 -0.17 0.07 -0.05 9 1 -0.05 -0.02 0.14 -0.19 0.14 0.17 0.02 -0.06 0.09 10 1 0.05 -0.02 -0.14 0.19 0.14 -0.17 -0.02 -0.06 -0.09 11 1 0.07 0.01 0.02 0.06 -0.01 0.08 0.17 0.07 0.05 12 1 -0.56 -0.08 -0.25 -0.12 -0.04 -0.30 -0.28 0.02 0.01 13 1 -0.12 -0.05 -0.01 0.19 0.13 -0.14 -0.20 -0.11 0.03 14 1 0.12 -0.05 0.01 -0.19 0.13 0.14 0.20 -0.11 -0.03 15 6 -0.09 0.01 -0.08 0.12 0.01 0.13 0.21 -0.01 0.23 16 6 0.09 0.01 0.08 -0.12 0.01 -0.13 -0.21 -0.01 -0.23 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 -0.01 0.14 0.05 0.16 0.28 0.05 0.29 19 1 0.02 0.03 0.01 -0.14 0.05 -0.16 -0.28 0.05 -0.29 20 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.02 0.03 -0.02 -0.03 -0.05 -0.01 -0.05 -0.08 23 8 -0.02 0.02 -0.03 0.02 -0.03 0.05 0.01 -0.05 0.08 13 14 15 A A A Frequencies -- 569.9005 695.6790 769.0670 Red. masses -- 5.8593 6.8214 1.2592 Frc consts -- 1.1212 1.9451 0.4388 IR Inten -- 3.3537 0.4101 16.2784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.04 0.34 0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 3 6 0.15 0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 4 6 0.15 -0.04 -0.12 0.01 0.00 -0.01 0.05 0.00 0.08 5 6 0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 6 6 -0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.10 -0.19 0.05 -0.03 -0.01 -0.02 0.08 0.02 0.04 8 1 0.03 0.33 -0.03 -0.04 0.03 -0.05 0.05 -0.04 0.02 9 1 0.13 -0.12 -0.23 0.00 0.00 0.02 0.10 -0.25 -0.35 10 1 0.13 0.12 -0.23 0.00 0.00 0.02 0.10 0.25 -0.35 11 1 0.03 -0.33 -0.03 -0.04 -0.03 -0.05 0.05 0.04 0.02 12 1 -0.10 0.19 0.05 -0.03 0.01 -0.02 0.08 -0.02 0.04 13 1 -0.07 0.04 -0.08 0.03 0.01 0.00 -0.36 -0.26 -0.02 14 1 -0.07 -0.04 -0.08 0.03 -0.01 0.00 -0.36 0.26 -0.02 15 6 -0.06 0.00 -0.09 -0.14 0.03 0.13 -0.01 0.02 -0.02 16 6 -0.06 0.00 -0.09 -0.14 -0.03 0.13 -0.01 -0.02 -0.02 17 6 -0.01 0.00 0.01 0.22 0.00 -0.18 0.00 0.00 0.00 18 1 -0.12 0.02 -0.10 0.16 -0.32 -0.08 -0.20 -0.07 -0.20 19 1 -0.12 -0.02 -0.10 0.16 0.32 -0.08 -0.20 0.07 -0.20 20 1 -0.01 0.00 0.00 0.22 0.00 -0.12 0.00 0.00 0.00 21 1 -0.02 0.00 0.01 0.43 0.00 -0.22 0.00 0.00 0.00 22 8 -0.01 0.00 0.01 0.00 0.37 0.00 -0.01 0.01 0.00 23 8 -0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1696 788.6920 824.0551 Red. masses -- 5.5388 1.1473 2.2533 Frc consts -- 1.9761 0.4205 0.9015 IR Inten -- 1.1556 50.1578 16.0681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 0.01 -0.01 -0.02 -0.06 0.12 2 6 0.04 0.07 0.02 0.02 -0.02 0.01 0.03 0.11 0.03 3 6 0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 -0.04 -0.01 4 6 -0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 -0.04 0.01 5 6 -0.04 0.07 -0.02 0.02 0.02 0.01 -0.03 0.11 -0.03 6 6 0.00 -0.04 -0.06 -0.06 -0.01 -0.01 0.02 -0.06 -0.12 7 1 -0.10 -0.04 -0.01 0.40 -0.06 0.20 -0.19 -0.02 0.03 8 1 -0.27 0.13 -0.24 0.40 -0.09 0.25 -0.21 0.16 -0.19 9 1 0.09 -0.03 -0.11 -0.01 0.08 0.10 0.15 -0.05 -0.22 10 1 -0.09 -0.03 0.11 -0.01 -0.08 0.10 -0.15 -0.05 0.22 11 1 0.27 0.13 0.23 0.40 0.09 0.25 0.22 0.16 0.19 12 1 0.10 -0.04 0.01 0.40 0.06 0.20 0.19 -0.02 -0.03 13 1 0.05 -0.04 0.00 0.11 0.07 0.01 0.11 -0.05 0.00 14 1 -0.05 -0.04 0.00 0.11 -0.07 0.01 -0.10 -0.05 0.00 15 6 0.11 0.25 -0.17 -0.02 0.02 -0.03 -0.08 -0.07 0.04 16 6 -0.11 0.25 0.17 -0.02 -0.02 -0.03 0.08 -0.07 -0.04 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.16 0.26 -0.13 -0.11 -0.01 -0.10 0.26 0.10 0.36 19 1 -0.16 0.26 0.13 -0.11 0.01 -0.10 -0.26 0.10 -0.36 20 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 0.16 -0.14 -0.09 0.00 0.01 0.01 -0.01 0.03 0.01 23 8 -0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.7810 862.1122 931.7668 Red. masses -- 1.3664 1.1625 1.6622 Frc consts -- 0.5965 0.5090 0.8503 IR Inten -- 18.4683 13.9876 1.7928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 -0.05 -0.01 -0.04 -0.11 -0.04 0.03 2 6 0.01 -0.07 0.01 -0.03 0.02 -0.02 -0.01 0.08 -0.01 3 6 -0.02 0.02 0.01 0.02 0.01 0.02 0.02 -0.03 -0.06 4 6 0.02 0.02 -0.02 0.02 -0.01 0.02 -0.02 -0.03 0.06 5 6 -0.01 -0.07 -0.01 -0.03 -0.02 -0.02 0.01 0.08 0.01 6 6 -0.01 0.04 0.04 -0.05 0.01 -0.03 0.11 -0.04 -0.03 7 1 0.01 0.06 -0.02 0.35 -0.05 0.15 0.26 -0.07 0.21 8 1 0.18 -0.11 0.14 -0.09 0.04 -0.10 0.49 -0.03 0.27 9 1 -0.01 0.06 0.03 -0.01 -0.14 -0.08 -0.04 -0.06 0.08 10 1 0.01 0.05 -0.03 -0.01 0.14 -0.08 0.04 -0.06 -0.08 11 1 -0.18 -0.11 -0.14 -0.10 -0.04 -0.11 -0.48 -0.03 -0.26 12 1 -0.02 0.05 0.02 0.35 0.05 0.15 -0.26 -0.07 -0.21 13 1 0.02 0.02 -0.02 -0.08 -0.11 -0.03 -0.16 -0.07 0.05 14 1 -0.01 0.02 0.02 -0.08 0.12 -0.03 0.16 -0.07 -0.05 15 6 -0.06 0.01 -0.02 0.00 -0.02 0.01 0.01 0.02 0.01 16 6 0.06 0.01 0.02 0.00 0.02 0.01 -0.01 0.02 -0.01 17 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 0.39 0.25 0.42 0.36 0.16 0.37 0.04 0.01 0.02 19 1 -0.41 0.26 -0.44 0.34 -0.15 0.35 -0.04 0.01 -0.02 20 1 0.00 0.06 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 23 8 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5512 958.4784 969.9914 Red. masses -- 1.4367 1.4857 2.0520 Frc consts -- 0.7568 0.8042 1.1376 IR Inten -- 0.0778 0.0000 56.5109 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.01 -0.10 0.02 -0.06 0.00 0.00 0.01 2 6 -0.03 0.06 -0.05 0.00 -0.04 0.01 0.00 0.00 0.00 3 6 -0.04 0.06 0.05 0.05 0.01 0.05 0.00 0.00 -0.01 4 6 -0.04 -0.06 0.05 -0.05 0.01 -0.05 0.00 0.00 0.01 5 6 -0.03 -0.06 -0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 6 6 0.06 -0.01 -0.01 0.10 0.02 0.06 0.00 0.00 -0.01 7 1 -0.24 0.01 -0.18 0.50 -0.01 0.25 -0.01 0.00 0.00 8 1 0.46 -0.05 0.22 -0.22 0.02 -0.16 0.03 -0.01 0.03 9 1 -0.08 -0.08 0.03 0.14 0.04 -0.20 -0.02 -0.01 0.02 10 1 -0.08 0.08 0.03 -0.14 0.04 0.20 0.02 -0.01 -0.02 11 1 0.46 0.05 0.22 0.22 0.02 0.16 -0.03 -0.01 -0.03 12 1 -0.24 -0.01 -0.18 -0.50 -0.01 -0.25 0.01 0.00 0.00 13 1 -0.05 -0.16 0.00 0.18 0.05 -0.03 -0.04 0.01 0.02 14 1 -0.05 0.16 0.00 -0.18 0.05 0.03 0.04 0.01 -0.02 15 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.04 0.01 0.02 16 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 0.01 -0.02 17 6 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.22 0.00 18 1 0.12 0.17 0.20 -0.02 0.01 0.01 -0.38 0.30 0.14 19 1 0.12 -0.17 0.20 0.02 0.01 -0.01 0.39 0.30 -0.14 20 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 23 8 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4107 997.4047 1006.3289 Red. masses -- 1.4934 2.3951 1.6743 Frc consts -- 0.8666 1.4038 0.9990 IR Inten -- 0.7609 4.0130 0.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.02 -0.04 -0.05 0.01 0.03 2 6 0.01 0.01 0.00 0.10 0.07 -0.02 0.03 -0.06 0.05 3 6 -0.01 0.02 0.01 -0.11 0.15 0.08 -0.01 0.01 -0.14 4 6 -0.01 -0.02 0.01 -0.11 -0.15 0.08 0.01 0.01 0.14 5 6 0.01 -0.01 0.00 0.10 -0.07 -0.02 -0.03 -0.06 -0.05 6 6 0.00 0.00 0.00 -0.01 0.02 -0.04 0.05 0.01 -0.03 7 1 0.02 -0.01 -0.01 0.17 -0.13 -0.03 0.01 0.18 0.17 8 1 0.01 0.01 -0.05 0.03 0.13 -0.44 -0.33 0.02 -0.13 9 1 -0.01 0.02 0.01 -0.04 0.22 0.06 -0.08 0.12 0.20 10 1 -0.01 -0.02 0.01 -0.04 -0.22 0.06 0.08 0.12 -0.20 11 1 0.01 -0.01 -0.05 0.03 -0.13 -0.44 0.33 0.02 0.13 12 1 0.02 0.01 -0.01 0.17 0.13 -0.03 -0.02 0.18 -0.17 13 1 -0.01 -0.02 0.01 -0.08 -0.12 0.06 -0.42 0.12 0.16 14 1 -0.01 0.02 0.01 -0.07 0.12 0.06 0.42 0.12 -0.16 15 6 -0.02 0.00 0.01 0.01 -0.02 0.04 -0.02 -0.01 0.00 16 6 -0.02 0.00 0.01 0.01 0.02 0.04 0.02 -0.01 0.00 17 6 0.12 0.00 0.14 -0.05 0.00 -0.01 0.00 -0.01 0.00 18 1 0.02 -0.07 -0.04 -0.08 -0.20 -0.18 0.01 0.01 0.03 19 1 0.02 0.07 -0.04 -0.08 0.20 -0.18 -0.01 0.01 -0.03 20 1 0.31 0.00 -0.64 -0.08 0.00 0.14 0.00 -0.04 0.00 21 1 -0.63 0.00 0.19 0.12 0.00 -0.03 0.00 0.05 0.00 22 8 -0.02 0.00 -0.05 0.03 -0.02 -0.01 0.01 0.01 0.00 23 8 -0.02 0.00 -0.05 0.03 0.02 -0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7901 1043.7222 1049.4013 Red. masses -- 1.1224 1.7909 2.1142 Frc consts -- 0.7109 1.1495 1.3718 IR Inten -- 4.8567 35.4904 12.8353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.06 2 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 0.03 3 6 0.01 0.00 0.00 -0.01 0.01 0.01 -0.13 -0.01 0.01 4 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.13 -0.01 -0.01 5 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.06 7 1 -0.01 0.00 0.00 0.04 -0.02 0.01 0.19 -0.29 -0.13 8 1 0.03 -0.01 0.03 -0.09 0.03 -0.11 -0.14 0.12 -0.19 9 1 0.01 0.00 -0.02 0.04 0.11 -0.01 -0.22 -0.11 0.25 10 1 -0.01 0.00 0.02 0.04 -0.11 -0.01 0.22 -0.11 -0.25 11 1 -0.03 -0.01 -0.03 -0.09 -0.03 -0.11 0.14 0.12 0.19 12 1 0.01 0.00 0.00 0.04 0.02 0.01 -0.19 -0.29 0.13 13 1 0.01 0.01 0.00 -0.02 0.04 0.03 0.01 -0.27 -0.10 14 1 -0.01 0.01 0.00 -0.02 -0.04 0.03 -0.01 -0.27 0.10 15 6 -0.02 0.00 0.03 0.00 0.03 0.01 0.00 -0.02 -0.04 16 6 0.02 0.00 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.04 17 6 0.00 0.02 0.00 0.18 0.00 -0.14 0.00 0.05 0.00 18 1 -0.17 0.09 0.04 -0.41 0.42 0.22 0.11 0.05 0.08 19 1 0.17 0.09 -0.04 -0.40 -0.42 0.21 -0.11 0.04 -0.08 20 1 0.00 -0.56 0.00 0.15 0.00 -0.15 0.00 -0.14 0.00 21 1 0.00 0.77 0.00 0.13 0.00 -0.11 0.00 0.10 0.00 22 8 0.04 -0.02 0.01 -0.05 -0.05 0.03 -0.02 -0.01 0.03 23 8 -0.04 -0.02 -0.01 -0.05 0.05 0.03 0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.6934 1091.6397 1111.7161 Red. masses -- 3.9887 2.7099 1.7739 Frc consts -- 2.6640 1.9026 1.2917 IR Inten -- 0.2478 21.4536 15.6428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.00 0.03 -0.02 0.02 0.07 -0.08 2 6 -0.04 -0.02 -0.01 0.03 0.01 -0.01 0.01 0.08 -0.01 3 6 0.05 0.00 -0.02 -0.02 0.00 0.04 -0.02 -0.06 0.06 4 6 -0.05 0.00 0.02 -0.02 0.00 0.04 -0.02 0.06 0.06 5 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 0.01 -0.08 -0.01 6 6 -0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 -0.07 -0.08 7 1 -0.08 0.14 0.08 0.04 -0.01 -0.03 0.07 0.02 -0.08 8 1 0.06 -0.03 0.02 -0.13 0.03 0.02 -0.14 0.06 0.37 9 1 0.08 0.07 -0.07 0.18 0.34 -0.13 0.12 0.20 -0.07 10 1 -0.08 0.07 0.06 0.18 -0.34 -0.13 0.12 -0.20 -0.07 11 1 -0.06 -0.03 -0.02 -0.13 -0.03 0.02 -0.14 -0.06 0.37 12 1 0.08 0.14 -0.08 0.04 0.01 -0.03 0.07 -0.02 -0.08 13 1 -0.03 0.08 0.04 -0.15 0.21 0.12 -0.26 0.34 0.17 14 1 0.03 0.08 -0.04 -0.15 -0.21 0.12 -0.26 -0.34 0.17 15 6 0.18 -0.02 -0.18 0.13 0.03 -0.11 -0.06 -0.01 0.04 16 6 -0.18 -0.02 0.18 0.13 -0.03 -0.11 -0.06 0.01 0.04 17 6 0.00 0.21 0.00 -0.10 0.00 0.10 0.02 0.00 -0.02 18 1 0.38 0.09 0.09 -0.04 0.33 0.11 0.09 -0.13 -0.01 19 1 -0.38 0.09 -0.09 -0.04 -0.33 0.11 0.09 0.13 -0.01 20 1 0.00 -0.56 0.00 -0.09 0.00 0.10 0.02 0.00 -0.03 21 1 0.00 0.04 0.00 -0.22 0.00 0.10 0.07 0.00 -0.03 22 8 -0.13 -0.05 0.11 -0.06 0.14 0.02 0.03 -0.05 -0.01 23 8 0.13 -0.05 -0.11 -0.06 -0.14 0.02 0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.7023 1141.6729 1167.4093 Red. masses -- 1.3703 1.1135 2.5694 Frc consts -- 1.0505 0.8551 2.0631 IR Inten -- 4.6176 1.6782 184.4597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 -0.07 -0.05 -0.02 -0.02 0.00 -0.01 0.01 0.01 0.01 3 6 0.05 0.04 0.00 -0.03 0.00 -0.06 -0.01 0.02 0.00 4 6 0.05 -0.04 0.00 0.03 0.00 0.06 -0.01 -0.02 0.00 5 6 -0.07 0.05 -0.02 0.02 0.00 0.01 0.01 -0.01 0.01 6 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 7 1 -0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 0.06 0.03 8 1 0.25 -0.06 -0.26 -0.05 -0.01 0.07 -0.06 0.01 0.07 9 1 0.23 0.32 -0.21 0.18 0.50 -0.11 0.00 0.00 -0.03 10 1 0.23 -0.33 -0.21 -0.18 0.50 0.11 0.00 0.00 -0.03 11 1 0.25 0.06 -0.26 0.05 -0.01 -0.08 -0.06 -0.01 0.07 12 1 -0.08 -0.11 0.09 0.00 -0.02 0.01 0.01 -0.06 0.03 13 1 -0.13 0.26 0.11 0.09 -0.41 -0.11 0.05 -0.06 -0.02 14 1 -0.13 -0.25 0.11 -0.09 -0.42 0.11 0.05 0.06 -0.02 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 -0.07 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 -0.10 18 1 0.15 -0.06 0.03 -0.01 -0.01 -0.02 0.47 -0.38 -0.22 19 1 0.15 0.06 0.03 0.01 -0.01 0.02 0.47 0.38 -0.22 20 1 0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 0.07 21 1 0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 -0.04 22 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 0.11 23 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 0.11 37 38 39 A A A Frequencies -- 1173.5331 1190.3334 1192.2928 Red. masses -- 1.2154 1.0330 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0141 0.0071 3.4687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 -0.01 0.00 3 6 0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.00 6 6 0.00 -0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.07 0.61 0.30 -0.05 0.31 0.16 -0.01 0.06 0.03 8 1 -0.04 0.04 0.02 0.30 0.00 -0.49 0.03 -0.01 -0.05 9 1 -0.05 -0.05 0.05 -0.03 -0.06 -0.01 -0.01 -0.01 0.01 10 1 -0.05 0.05 0.05 0.03 -0.06 0.01 0.01 -0.01 -0.01 11 1 -0.04 -0.04 0.02 -0.30 0.00 0.49 -0.03 -0.01 0.05 12 1 -0.07 -0.61 0.30 0.05 0.31 -0.16 0.01 0.06 -0.03 13 1 0.00 -0.01 0.00 0.03 -0.18 -0.06 0.01 0.00 0.00 14 1 0.00 0.01 0.00 -0.03 -0.18 0.06 -0.01 0.00 0.00 15 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 0.04 16 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 -0.04 17 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 18 1 -0.07 0.03 0.00 -0.06 0.03 0.01 0.37 -0.39 -0.20 19 1 -0.07 -0.03 0.00 0.06 0.03 -0.01 -0.37 -0.39 0.20 20 1 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 21 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 22 8 0.01 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 0.03 23 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4177 1269.9894 1276.9322 Red. masses -- 1.1078 1.1119 1.5426 Frc consts -- 0.9421 1.0566 1.4819 IR Inten -- 1.8915 15.8608 4.4063 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 0.02 3 6 0.00 -0.04 0.00 0.04 -0.04 -0.04 0.01 0.15 0.00 4 6 0.00 0.04 0.00 -0.04 -0.04 0.04 0.01 -0.15 0.00 5 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 0.03 0.02 6 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 -0.10 8 1 0.19 0.01 -0.24 0.04 0.01 -0.06 -0.18 -0.02 0.20 9 1 -0.19 -0.34 0.17 -0.07 0.21 0.44 -0.02 -0.30 -0.27 10 1 -0.19 0.34 0.17 0.07 0.21 -0.44 -0.02 0.30 -0.27 11 1 0.19 -0.01 -0.24 -0.04 0.01 0.06 -0.18 0.02 0.20 12 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.02 0.15 -0.10 13 1 -0.23 0.37 0.14 0.46 0.18 0.07 0.24 0.34 0.14 14 1 -0.23 -0.37 0.14 -0.46 0.18 -0.07 0.24 -0.34 0.14 15 6 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 1 -0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 19 1 -0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.09 21 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.01 22 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3296 1287.3980 1301.8234 Red. masses -- 1.4476 1.1222 1.5250 Frc consts -- 1.4090 1.0958 1.5228 IR Inten -- 39.2444 2.5197 9.8491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.03 0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.03 3 6 -0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 -0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.03 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 7 1 -0.02 0.13 0.08 0.01 -0.02 -0.01 0.03 -0.19 -0.11 8 1 0.15 0.02 -0.17 -0.02 0.00 0.03 0.08 0.00 -0.14 9 1 0.09 -0.15 -0.40 0.00 -0.02 -0.03 0.04 0.06 -0.04 10 1 0.09 0.15 -0.40 0.00 0.02 -0.03 -0.04 0.06 0.04 11 1 0.15 -0.02 -0.17 -0.02 0.00 0.02 -0.08 0.00 0.14 12 1 -0.02 -0.13 0.08 0.01 0.02 -0.01 -0.03 -0.19 0.11 13 1 0.45 0.09 0.01 0.02 0.02 0.01 -0.06 0.06 0.03 14 1 0.45 -0.09 0.01 0.02 -0.02 0.01 0.06 0.06 -0.03 15 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 -0.05 -0.04 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.05 0.04 17 6 0.00 0.00 0.00 0.07 0.00 -0.05 0.00 -0.13 0.00 18 1 0.01 0.00 0.01 -0.04 0.02 0.02 -0.11 0.13 0.08 19 1 0.01 0.00 0.01 -0.04 -0.02 0.02 0.10 0.13 -0.08 20 1 0.00 0.00 0.01 -0.17 0.00 0.67 0.00 0.60 0.00 21 1 -0.01 0.00 0.00 -0.71 0.00 0.07 0.00 0.58 0.00 22 8 0.00 0.00 0.00 0.02 0.01 -0.02 -0.05 0.03 0.03 23 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4165 1345.4578 1394.5106 Red. masses -- 1.3634 1.8489 4.6171 Frc consts -- 1.3689 1.9719 5.2901 IR Inten -- 2.3010 17.2358 35.6925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.18 0.07 2 6 0.05 0.02 -0.06 -0.05 -0.05 0.05 0.12 -0.08 -0.04 3 6 0.00 0.03 0.01 0.11 0.11 -0.09 -0.02 0.02 0.00 4 6 0.00 0.03 -0.01 -0.11 0.11 0.09 -0.02 -0.02 0.00 5 6 -0.05 0.02 0.06 0.05 -0.05 -0.05 0.12 0.08 -0.04 6 6 -0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 -0.18 0.07 7 1 -0.06 0.40 0.23 0.02 -0.19 -0.11 -0.06 0.03 -0.03 8 1 -0.20 0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 -0.22 9 1 -0.08 -0.14 0.08 -0.17 -0.38 0.10 -0.13 -0.18 0.13 10 1 0.08 -0.14 -0.08 0.17 -0.38 -0.10 -0.13 0.18 0.13 11 1 0.20 0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 -0.22 12 1 0.06 0.40 -0.23 -0.02 -0.19 0.11 -0.06 -0.03 -0.03 13 1 0.12 -0.14 -0.07 0.15 -0.42 -0.15 -0.09 0.10 0.04 14 1 -0.12 -0.14 0.07 -0.15 -0.42 0.15 -0.09 -0.10 0.04 15 6 0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 -0.03 16 6 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 -0.03 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 18 1 -0.06 0.07 0.04 0.01 -0.01 -0.01 0.42 0.10 0.01 19 1 0.06 0.07 -0.04 -0.01 -0.01 0.01 0.42 -0.10 0.01 20 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 0.03 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 23 8 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 49 50 51 A A A Frequencies -- 1441.5949 1557.4120 1607.3273 Red. masses -- 3.4397 8.7819 7.9804 Frc consts -- 4.2117 12.5501 12.1474 IR Inten -- 1.2783 17.1268 5.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.21 -0.09 0.06 -0.34 -0.18 -0.12 0.19 0.33 2 6 -0.12 0.02 0.20 -0.11 0.13 0.19 0.16 -0.15 -0.33 3 6 0.03 -0.01 -0.03 0.02 -0.02 -0.01 -0.04 0.01 0.04 4 6 0.03 0.01 -0.03 0.02 0.02 -0.01 0.04 0.01 -0.04 5 6 -0.12 -0.02 0.20 -0.11 -0.13 0.19 -0.16 -0.15 0.33 6 6 0.04 -0.21 -0.09 0.06 0.34 -0.18 0.12 0.19 -0.33 7 1 0.11 -0.20 -0.29 0.07 -0.05 -0.02 -0.03 -0.32 -0.05 8 1 0.23 0.06 -0.38 -0.05 0.09 0.09 -0.09 -0.14 0.06 9 1 0.06 0.09 -0.06 0.07 0.10 -0.08 -0.03 -0.05 0.06 10 1 0.06 -0.09 -0.06 0.07 -0.10 -0.08 0.03 -0.05 -0.06 11 1 0.23 -0.06 -0.38 -0.05 -0.09 0.09 0.09 -0.14 -0.06 12 1 0.11 0.20 -0.29 0.07 0.05 -0.02 0.03 -0.32 0.05 13 1 0.14 -0.13 -0.07 0.12 -0.11 -0.04 0.16 -0.10 -0.04 14 1 0.14 0.13 -0.07 0.12 0.11 -0.04 -0.16 -0.10 0.04 15 6 0.01 -0.01 0.00 0.01 0.36 0.02 0.02 0.01 0.00 16 6 0.01 0.01 0.00 0.01 -0.36 0.02 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.04 0.00 -0.01 0.11 0.09 -0.22 -0.05 -0.01 -0.04 19 1 -0.04 0.00 -0.01 0.11 -0.09 -0.22 0.05 -0.01 0.04 20 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2085 2661.2387 2675.5234 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5044 25.0277 69.6889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 1 0.48 -0.18 0.16 0.00 0.00 0.00 0.48 -0.19 0.17 10 1 -0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 0.19 0.17 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 0.42 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 0.17 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 1 0.00 0.00 0.00 -0.61 0.00 -0.15 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4921 2737.0383 2738.5906 Red. masses -- 1.0403 1.0585 1.0649 Frc consts -- 4.4667 4.6718 4.7057 IR Inten -- 28.9591 0.9777 25.7367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 -0.01 3 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.01 -0.04 -0.04 0.06 -0.06 -0.07 0.11 8 1 0.00 0.00 0.00 0.05 0.32 0.04 0.07 0.50 0.05 9 1 0.00 0.00 0.00 0.35 -0.13 0.15 -0.23 0.08 -0.09 10 1 0.00 0.00 0.00 -0.35 -0.12 -0.15 0.18 0.06 0.07 11 1 0.00 0.00 0.00 -0.05 0.33 -0.04 -0.08 0.53 -0.06 12 1 0.00 0.00 0.01 0.04 -0.04 -0.06 0.06 -0.07 -0.11 13 1 0.00 0.00 -0.01 0.03 -0.15 0.43 -0.02 0.08 -0.23 14 1 0.00 0.00 -0.01 -0.03 -0.16 -0.43 0.02 0.10 0.29 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 17 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.02 -0.04 -0.08 0.08 -0.09 -0.18 0.18 19 1 0.01 -0.01 -0.02 0.04 -0.08 -0.08 0.09 -0.18 -0.18 20 1 0.73 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 0.00 -0.63 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7516 2742.8018 2748.2201 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6281 4.7457 4.7802 IR Inten -- 39.1931 9.7264 204.9243 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 3 6 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 -0.06 -0.08 0.11 0.02 0.02 -0.03 8 1 -0.03 -0.20 -0.02 0.09 0.63 0.07 -0.04 -0.28 -0.03 9 1 -0.38 0.13 -0.16 -0.08 0.03 -0.04 0.02 -0.01 0.01 10 1 -0.40 -0.14 -0.17 -0.08 -0.03 -0.04 -0.02 -0.01 -0.01 11 1 -0.02 0.14 -0.01 0.09 -0.63 0.07 0.04 -0.29 0.03 12 1 0.00 0.00 0.01 -0.06 0.07 0.11 -0.02 0.02 0.03 13 1 0.04 -0.18 0.51 0.01 -0.04 0.12 0.00 -0.01 0.04 14 1 0.03 0.17 0.47 0.01 0.04 0.12 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 -0.02 0.06 0.13 -0.13 -0.21 -0.43 0.44 19 1 0.00 0.00 0.00 0.07 -0.13 -0.14 0.21 -0.42 -0.43 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8367 2758.5168 2769.1140 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1450 65.8401 57.1523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.02 0.03 -0.04 0.02 0.02 -0.04 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 -0.01 0.00 0.01 -0.02 0.03 0.04 0.02 -0.02 -0.04 7 1 0.08 0.09 -0.14 -0.28 -0.34 0.52 -0.28 -0.33 0.50 8 1 -0.02 -0.15 -0.02 -0.02 -0.17 -0.02 -0.03 -0.18 -0.02 9 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 10 1 0.02 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 11 1 -0.02 0.15 -0.02 0.02 -0.17 0.02 -0.03 0.18 -0.02 12 1 0.08 -0.09 -0.14 0.28 -0.34 -0.52 -0.28 0.33 0.51 13 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 14 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 -0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 0.43 -0.45 0.01 0.02 -0.02 0.04 0.09 -0.09 19 1 0.21 -0.44 -0.45 -0.01 0.02 0.02 0.04 -0.09 -0.09 20 1 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.925131668.861841815.11400 X 0.99938 0.00000 -0.03514 Y -0.00001 1.00000 -0.00002 Z 0.03514 0.00002 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08142 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.2 (Joules/Mol) 112.09899 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.92 182.94 228.28 262.46 293.49 (Kelvin) 323.35 368.85 517.01 656.41 758.50 769.71 819.96 1000.93 1106.51 1119.61 1134.75 1185.63 1238.47 1240.39 1340.60 1360.44 1379.03 1395.60 1427.86 1435.04 1447.88 1491.71 1501.68 1509.85 1531.85 1570.62 1599.51 1641.21 1642.61 1679.64 1688.45 1712.62 1715.44 1728.57 1827.23 1837.22 1849.30 1852.28 1873.03 1878.20 1935.81 2006.39 2074.13 2240.77 2312.58 3817.37 3828.92 3849.48 3883.96 3937.98 3940.22 3940.45 3946.28 3954.07 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.989 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.304 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526072D-66 -66.278955 -152.612934 Total V=0 0.776386D+16 15.890078 36.588256 Vib (Bot) 0.119162D-79 -79.923861 -184.031492 Vib (Bot) 1 0.267254D+01 0.426924 0.983029 Vib (Bot) 2 0.160447D+01 0.205332 0.472793 Vib (Bot) 3 0.127468D+01 0.105400 0.242694 Vib (Bot) 4 0.110012D+01 0.041440 0.095419 Vib (Bot) 5 0.975978D+00 -0.010560 -0.024315 Vib (Bot) 6 0.878386D+00 -0.056315 -0.129669 Vib (Bot) 7 0.758977D+00 -0.119772 -0.275784 Vib (Bot) 8 0.510305D+00 -0.292170 -0.672746 Vib (Bot) 9 0.373973D+00 -0.427160 -0.983572 Vib (Bot) 10 0.304159D+00 -0.516899 -1.190205 Vib (Bot) 11 0.297560D+00 -0.526425 -1.212138 Vib (Bot) 12 0.270083D+00 -0.568502 -1.309025 Vib (V=0) 0.175862D+03 2.245171 5.169698 Vib (V=0) 1 0.321891D+01 0.507709 1.169042 Vib (V=0) 2 0.218057D+01 0.338570 0.779587 Vib (V=0) 3 0.186923D+01 0.271664 0.625529 Vib (V=0) 4 0.170841D+01 0.232593 0.535565 Vib (V=0) 5 0.159660D+01 0.203196 0.467877 Vib (V=0) 6 0.151072D+01 0.179185 0.412589 Vib (V=0) 7 0.140887D+01 0.148871 0.342788 Vib (V=0) 8 0.121443D+01 0.084373 0.194276 Vib (V=0) 9 0.112438D+01 0.050915 0.117236 Vib (V=0) 10 0.108525D+01 0.035528 0.081806 Vib (V=0) 11 0.108184D+01 0.034165 0.078667 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598862D+06 5.777327 13.302787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016766 0.000030866 0.000029057 2 6 0.000001816 -0.000017014 -0.000037491 3 6 0.000004372 0.000004109 0.000001115 4 6 -0.000007559 0.000002459 0.000003595 5 6 0.000003566 0.000006718 -0.000030628 6 6 -0.000009840 -0.000021533 0.000016296 7 1 -0.000001088 0.000000751 0.000000231 8 1 0.000002083 -0.000001756 -0.000000383 9 1 0.000001848 -0.000002354 -0.000004489 10 1 -0.000001359 0.000002608 0.000000575 11 1 0.000001434 -0.000004009 -0.000003520 12 1 -0.000001721 -0.000000823 0.000000388 13 1 -0.000005393 -0.000002984 -0.000004046 14 1 -0.000003448 0.000002215 -0.000000478 15 6 -0.000005440 0.000032241 -0.000011839 16 6 0.000006225 -0.000028020 0.000008462 17 6 0.000000627 -0.000002172 0.000001645 18 1 0.000017936 0.000002606 0.000019894 19 1 0.000009436 -0.000003063 0.000002987 20 1 0.000000780 0.000000231 -0.000001410 21 1 -0.000001193 -0.000000187 0.000000225 22 8 0.000007732 -0.000000276 0.000003432 23 8 -0.000004050 -0.000000611 0.000006380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037491 RMS 0.000011384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037104 RMS 0.000005685 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09662 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03297 0.03745 0.04072 Eigenvalues --- 0.04608 0.04631 0.05592 0.05693 0.05786 Eigenvalues --- 0.06609 0.06666 0.06880 0.07120 0.07185 Eigenvalues --- 0.07811 0.08531 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20081 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31241 0.32359 Eigenvalues --- 0.32603 0.34188 0.34696 0.38082 0.42073 Eigenvalues --- 0.49372 0.51821 0.57763 Eigenvectors required to have negative eigenvalues: R15 R6 R17 R2 R13 1 0.59115 0.59088 -0.15914 0.15655 -0.14131 R1 D67 D69 D73 D76 1 -0.14126 -0.13936 0.13936 0.11095 -0.11090 Angle between quadratic step and forces= 69.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013986 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62352 0.00004 0.00000 0.00008 0.00008 2.62360 R2 2.66066 -0.00001 0.00000 -0.00003 -0.00003 2.66063 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.85366 0.00000 0.00000 0.00002 0.00002 2.85367 R5 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R6 4.04824 -0.00002 0.00000 -0.00039 -0.00039 4.04785 R7 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R8 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R9 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R10 2.85371 -0.00001 0.00000 -0.00004 -0.00004 2.85367 R11 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R12 2.08943 0.00000 0.00000 0.00003 0.00003 2.08945 R13 2.62359 0.00002 0.00000 0.00001 0.00001 2.62360 R14 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R15 4.04753 -0.00003 0.00000 0.00032 0.00032 4.04785 R16 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R17 2.64437 0.00002 0.00000 0.00003 0.00003 2.64440 R18 2.02817 -0.00001 0.00000 -0.00005 -0.00005 2.02812 R19 2.66733 0.00000 0.00000 -0.00006 -0.00006 2.66726 R20 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R21 2.66722 0.00000 0.00000 0.00004 0.00004 2.66726 R22 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R23 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R24 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R25 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 A1 2.06025 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A3 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A4 2.09447 0.00000 0.00000 0.00002 0.00002 2.09450 A5 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A6 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A7 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01603 A8 1.66228 -0.00001 0.00000 0.00001 0.00001 1.66230 A9 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A10 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A11 1.87868 0.00000 0.00000 0.00006 0.00006 1.87874 A12 1.93899 0.00000 0.00000 -0.00005 -0.00005 1.93894 A13 1.90599 0.00000 0.00000 0.00006 0.00006 1.90605 A14 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A15 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96889 A17 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A18 1.92720 0.00000 0.00000 -0.00007 -0.00007 1.92713 A19 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A20 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A21 1.83852 0.00000 0.00000 0.00003 0.00003 1.83855 A22 2.09440 0.00000 0.00000 0.00010 0.00010 2.09450 A23 2.01606 0.00000 0.00000 -0.00003 -0.00003 2.01603 A24 1.66242 -0.00001 0.00000 -0.00013 -0.00013 1.66230 A25 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A26 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A27 1.71223 0.00000 0.00000 0.00005 0.00005 1.71228 A28 2.06023 0.00000 0.00000 0.00001 0.00001 2.06025 A29 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A30 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A31 1.88260 0.00000 0.00000 -0.00006 -0.00006 1.88255 A32 1.53368 -0.00001 0.00000 -0.00054 -0.00054 1.53314 A33 1.77891 0.00000 0.00000 -0.00005 -0.00005 1.77887 A34 2.29931 0.00001 0.00000 0.00022 0.00022 2.29954 A35 1.90617 0.00000 0.00000 0.00003 0.00003 1.90620 A36 1.94721 0.00000 0.00000 0.00012 0.00012 1.94733 A37 1.88248 0.00000 0.00000 0.00006 0.00006 1.88255 A38 1.53317 0.00000 0.00000 -0.00003 -0.00003 1.53314 A39 1.77881 0.00000 0.00000 0.00005 0.00005 1.77887 A40 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A41 1.90623 0.00000 0.00000 -0.00003 -0.00003 1.90620 A42 1.94731 0.00000 0.00000 0.00001 0.00001 1.94733 A43 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A44 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A45 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A46 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A47 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A48 1.85871 0.00000 0.00000 0.00002 0.00002 1.85873 A49 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A50 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 D1 0.61843 0.00000 0.00000 -0.00006 -0.00006 0.61837 D2 -2.95047 0.00000 0.00000 -0.00016 -0.00016 -2.95063 D3 -1.13618 0.00000 0.00000 -0.00008 -0.00008 -1.13626 D4 -2.71455 0.00000 0.00000 -0.00007 -0.00007 -2.71462 D5 -0.00026 0.00000 0.00000 -0.00017 -0.00017 -0.00043 D6 1.81404 0.00000 0.00000 -0.00009 -0.00009 1.81394 D7 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D8 2.95173 0.00000 0.00000 -0.00006 -0.00006 2.95167 D9 -2.95163 0.00000 0.00000 -0.00005 -0.00005 -2.95167 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 -0.58844 0.00000 0.00000 0.00002 0.00002 -0.58842 D12 1.51545 0.00000 0.00000 0.00013 0.00013 1.51558 D13 -2.76321 0.00000 0.00000 0.00012 0.00012 -2.76308 D14 2.96158 0.00000 0.00000 0.00011 0.00011 2.96169 D15 -1.21771 0.00000 0.00000 0.00023 0.00023 -1.21749 D16 0.78681 0.00000 0.00000 0.00022 0.00022 0.78703 D17 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D18 -2.99048 0.00000 0.00000 0.00015 0.00015 -2.99033 D19 -0.98595 0.00000 0.00000 0.00014 0.00014 -0.98582 D20 0.99931 0.00000 0.00000 0.00002 0.00002 0.99933 D21 -2.95431 0.00000 0.00000 0.00000 0.00000 -2.95431 D22 -1.00654 0.00000 0.00000 0.00001 0.00001 -1.00654 D23 -1.11678 0.00000 0.00000 -0.00001 -0.00001 -1.11678 D24 1.21278 0.00000 0.00000 -0.00003 -0.00003 1.21276 D25 -3.12263 0.00000 0.00000 -0.00002 -0.00002 -3.12265 D26 3.12893 0.00000 0.00000 0.00001 0.00001 3.12894 D27 -0.82469 0.00000 0.00000 -0.00001 -0.00001 -0.82470 D28 1.12308 0.00000 0.00000 -0.00001 -0.00001 1.12307 D29 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D30 2.08814 0.00000 0.00000 0.00017 0.00017 2.08831 D31 -2.18130 0.00000 0.00000 0.00019 0.00019 -2.18111 D32 -2.08831 0.00000 0.00000 0.00000 0.00000 -2.08831 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D34 2.01369 0.00000 0.00000 0.00008 0.00008 2.01377 D35 2.18109 0.00000 0.00000 0.00002 0.00002 2.18111 D36 -2.01384 0.00000 0.00000 0.00007 0.00007 -2.01377 D37 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D38 0.58864 0.00000 0.00000 -0.00022 -0.00022 0.58842 D39 -2.96170 0.00000 0.00000 0.00001 0.00001 -2.96170 D40 -1.18884 0.00000 0.00000 -0.00001 -0.00001 -1.18885 D41 -1.51529 0.00000 0.00000 -0.00029 -0.00029 -1.51558 D42 1.21755 0.00000 0.00000 -0.00007 -0.00007 1.21749 D43 2.99042 0.00000 0.00000 -0.00008 -0.00008 2.99033 D44 2.76340 0.00000 0.00000 -0.00032 -0.00032 2.76308 D45 -0.78694 0.00000 0.00000 -0.00009 -0.00009 -0.78703 D46 0.98592 0.00000 0.00000 -0.00011 -0.00011 0.98582 D47 -0.61856 0.00000 0.00000 0.00020 0.00020 -0.61837 D48 2.71443 0.00000 0.00000 0.00019 0.00019 2.71462 D49 2.95066 0.00000 0.00000 -0.00003 -0.00003 2.95063 D50 0.00046 0.00000 0.00000 -0.00003 -0.00003 0.00043 D51 1.13627 0.00000 0.00000 -0.00001 -0.00001 1.13626 D52 -1.81393 0.00000 0.00000 -0.00001 -0.00001 -1.81394 D53 1.11676 0.00000 0.00000 0.00002 0.00002 1.11678 D54 -1.21277 0.00000 0.00000 0.00001 0.00001 -1.21276 D55 3.12264 0.00000 0.00000 0.00001 0.00001 3.12265 D56 -0.99931 0.00000 0.00000 -0.00003 -0.00003 -0.99933 D57 2.95435 0.00000 0.00000 -0.00003 -0.00003 2.95431 D58 1.00657 0.00000 0.00000 -0.00004 -0.00004 1.00654 D59 -3.12891 0.00000 0.00000 -0.00003 -0.00003 -3.12894 D60 0.82474 0.00000 0.00000 -0.00003 -0.00003 0.82470 D61 -1.12304 0.00000 0.00000 -0.00004 -0.00004 -1.12307 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -1.80765 0.00001 0.00000 0.00000 0.00000 -1.80765 D64 1.91994 0.00000 0.00000 0.00008 0.00008 1.92002 D65 1.80837 -0.00001 0.00000 -0.00072 -0.00072 1.80765 D66 0.00072 0.00000 0.00000 -0.00072 -0.00072 0.00000 D67 -2.55487 -0.00001 0.00000 -0.00064 -0.00064 -2.55551 D68 -1.92009 0.00000 0.00000 0.00007 0.00007 -1.92002 D69 2.55545 0.00001 0.00000 0.00006 0.00006 2.55552 D70 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D71 -1.89173 0.00000 0.00000 -0.00017 -0.00017 -1.89190 D72 0.09675 0.00000 0.00000 -0.00024 -0.00024 0.09651 D73 2.77795 0.00001 0.00000 0.00042 0.00042 2.77837 D74 1.89181 0.00000 0.00000 0.00009 0.00009 1.89190 D75 -0.09652 0.00000 0.00000 0.00001 0.00001 -0.09651 D76 -2.77846 0.00000 0.00000 0.00008 0.00008 -2.77838 D77 -2.17576 0.00000 0.00000 0.00025 0.00025 -2.17551 D78 1.88870 0.00000 0.00000 0.00026 0.00026 1.88896 D79 -0.15290 0.00000 0.00000 0.00024 0.00024 -0.15266 D80 2.17568 0.00000 0.00000 -0.00017 -0.00017 2.17551 D81 -1.88880 0.00000 0.00000 -0.00016 -0.00016 -1.88896 D82 0.15281 0.00000 0.00000 -0.00015 -0.00015 0.15266 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.287314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.408 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0892 -DE/DX = 0.0 ! ! R6 R(2,16) 2.1422 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5426 -DE/DX = 0.0 ! ! R8 R(3,9) 1.1113 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1057 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5101 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3883 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R15 R(5,15) 2.1419 -DE/DX = 0.0 ! ! R16 R(6,12) 1.086 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4115 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R21 R(16,23) 1.4114 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0438 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.8897 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.146 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0044 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1253 -DE/DX = 0.0 ! ! A6 A(1,2,16) 97.5327 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.5114 -DE/DX = 0.0 ! ! A8 A(3,2,16) 95.2417 -DE/DX = 0.0 ! ! A9 A(8,2,16) 98.1023 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8091 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.6403 -DE/DX = 0.0 ! ! A12 A(2,3,14) 111.096 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.2053 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.4192 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3421 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8082 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.2059 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.4202 -DE/DX = 0.0 ! ! A19 A(5,4,10) 107.6433 -DE/DX = 0.0 ! ! A20 A(5,4,13) 111.095 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3396 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.0003 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.5114 -DE/DX = 0.0 ! ! A24 A(4,5,15) 95.2498 -DE/DX = 0.0 ! ! A25 A(6,5,11) 120.1225 -DE/DX = 0.0 ! ! A26 A(6,5,15) 97.5403 -DE/DX = 0.0 ! ! A27 A(11,5,15) 98.1035 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.0426 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1474 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.8893 -DE/DX = 0.0 ! ! A31 A(5,15,16) 107.8653 -DE/DX = 0.0 ! ! A32 A(5,15,18) 87.8736 -DE/DX = 0.0 ! ! A33 A(5,15,22) 101.9242 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.7409 -DE/DX = 0.0 ! ! A35 A(16,15,22) 109.2152 -DE/DX = 0.0 ! ! A36 A(18,15,22) 111.5669 -DE/DX = 0.0 ! ! A37 A(2,16,15) 107.8583 -DE/DX = 0.0 ! ! A38 A(2,16,19) 87.8443 -DE/DX = 0.0 ! ! A39 A(2,16,23) 101.9185 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.7551 -DE/DX = 0.0 ! ! A41 A(15,16,23) 109.2187 -DE/DX = 0.0 ! ! A42 A(19,16,23) 111.5729 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.3553 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.0674 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.0666 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.7147 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.7127 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.4965 -DE/DX = 0.0 ! ! A49 A(15,22,17) 107.1296 -DE/DX = 0.0 ! ! A50 A(16,23,17) 107.1298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 35.4332 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.0495 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -65.0981 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -155.5321 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0148 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 103.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.1217 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.1158 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.7151 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 86.829 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -158.32 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 169.6861 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -69.7698 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 45.0812 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 68.1139 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -171.342 -DE/DX = 0.0 ! ! D19 D(16,2,3,14) -56.4911 -DE/DX = 0.0 ! ! D20 D(1,2,16,15) 57.2563 -DE/DX = 0.0 ! ! D21 D(1,2,16,19) -169.2696 -DE/DX = 0.0 ! ! D22 D(1,2,16,23) -57.6707 -DE/DX = 0.0 ! ! D23 D(3,2,16,15) -63.9867 -DE/DX = 0.0 ! ! D24 D(3,2,16,19) 69.4874 -DE/DX = 0.0 ! ! D25 D(3,2,16,23) -178.9137 -DE/DX = 0.0 ! ! D26 D(8,2,16,15) 179.2747 -DE/DX = 0.0 ! ! D27 D(8,2,16,19) -47.2512 -DE/DX = 0.0 ! ! D28 D(8,2,16,23) 64.3477 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0067 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 119.6413 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.9795 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -119.6512 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0032 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.376 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.9674 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.3845 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0054 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 33.7265 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.693 -DE/DX = 0.0 ! ! D40 D(3,4,5,15) -68.1154 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -86.8197 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 69.7607 -DE/DX = 0.0 ! ! D43 D(10,4,5,15) 171.3384 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 158.3312 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -45.0884 -DE/DX = 0.0 ! ! D46 D(13,4,5,15) 56.4893 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -35.4411 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 155.5251 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 169.0601 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.0264 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) 65.1033 -DE/DX = 0.0 ! ! D52 D(15,5,6,12) -103.9305 -DE/DX = 0.0 ! ! D53 D(4,5,15,16) 63.9859 -DE/DX = 0.0 ! ! D54 D(4,5,15,18) -69.4866 -DE/DX = 0.0 ! ! D55 D(4,5,15,22) 178.9142 -DE/DX = 0.0 ! ! D56 D(6,5,15,16) -57.256 -DE/DX = 0.0 ! ! D57 D(6,5,15,18) 169.2715 -DE/DX = 0.0 ! ! D58 D(6,5,15,22) 57.6723 -DE/DX = 0.0 ! ! D59 D(11,5,15,16) -179.2736 -DE/DX = 0.0 ! ! D60 D(11,5,15,18) 47.2539 -DE/DX = 0.0 ! ! D61 D(11,5,15,22) -64.3453 -DE/DX = 0.0 ! ! D62 D(5,15,16,2) -0.0001 -DE/DX = 0.0 ! ! D63 D(5,15,16,19) -103.5705 -DE/DX = 0.0 ! ! D64 D(5,15,16,23) 110.0045 -DE/DX = 0.0 ! ! D65 D(18,15,16,2) 103.6118 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) 0.0414 -DE/DX = 0.0 ! ! D67 D(18,15,16,23) -146.3835 -DE/DX = 0.0 ! ! D68 D(22,15,16,2) -110.0131 -DE/DX = 0.0 ! ! D69 D(22,15,16,19) 146.4165 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0084 -DE/DX = 0.0 ! ! D71 D(5,15,22,17) -108.3882 -DE/DX = 0.0 ! ! D72 D(16,15,22,17) 5.5434 -DE/DX = 0.0 ! ! D73 D(18,15,22,17) 159.1651 -DE/DX = 0.0 ! ! D74 D(2,16,23,17) 108.3925 -DE/DX = 0.0 ! ! D75 D(15,16,23,17) -5.53 -DE/DX = 0.0 ! ! D76 D(19,16,23,17) -159.1939 -DE/DX = 0.0 ! ! D77 D(20,17,22,15) -124.6617 -DE/DX = 0.0 ! ! D78 D(21,17,22,15) 108.2143 -DE/DX = 0.0 ! ! D79 D(23,17,22,15) -8.7606 -DE/DX = 0.0 ! ! D80 D(20,17,23,16) 124.6574 -DE/DX = 0.0 ! ! D81 D(21,17,23,16) -108.2205 -DE/DX = 0.0 ! ! D82 D(22,17,23,16) 8.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C9H12O2|QL2415|20-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-2.78637769,-0.01547988,0.|C,-2.39612269,-0.6 6801488,-1.161593|C,-1.30574769,-0.08241088,-2.026764|C,-1.30587769,1. 46015612,-2.026573|C,-2.39648269,2.04535112,-1.161361|C,-2.78653469,1. 39247912,0.000156|H,-3.24804169,-0.56102588,0.81773|H,-2.55048169,-1.7 4138088,-1.263848|H,-0.33216469,-0.44794288,-1.634975|H,-0.33238469,1. 82576512,-1.634642|H,-2.55094769,3.11874912,-1.263272|H,-3.24827669,1. 93776112,0.818009|H,-1.36830569,1.84605212,-3.060841|H,-1.36820869,-0. 46804688,-3.061134|C,-4.00942469,1.38849712,-2.408164|C,-4.00942069,-0 .01084188,-2.408421|C,-5.79075869,0.68855312,-1.124129|H,-3.68256069,2 .10317012,-3.139117|H,-3.68210669,-0.72541988,-3.139215|H,-6.83639669, 0.68851012,-1.456365|H,-5.62415669,0.68840512,-0.038985|O,-5.13621269, 1.85290912,-1.696145|O,-5.13603269,-0.47558488,-1.696451||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0061538|RMSD=3.454e-010|RMSF=1.138e-005|Z eroPoint=0.1786411|Thermal=0.1881592|Dipole=0.4538127,-0.0000194,-0.32 27002|DipoleDeriv=-0.2513211,0.0969676,0.0189604,-0.0148619,-0.1766668 ,0.131627,-0.0334405,0.1239225,-0.2331528,0.1400882,-0.1567501,-0.0450 614,0.0193743,-0.1801278,-0.0316158,-0.0710546,0.0176722,-0.0618251,-0 .3794545,0.1335606,0.053967,0.0872313,-0.206048,-0.0516179,0.00682,-0. 0233914,-0.240288,-0.3794805,-0.1336009,0.0538855,-0.0872607,-0.206140 4,0.0516479,0.0068601,0.0234208,-0.2402688,0.1403758,0.1569119,-0.0449 426,-0.0189633,-0.1799162,0.0317818,-0.0708984,-0.0178636,-0.0615832,- 0.2515007,-0.0970785,0.0189395,0.0147876,-0.1769935,-0.1316535,-0.0338 672,-0.1238445,-0.2337044,0.1273861,0.0266754,-0.0389446,0.0116668,0.1 259901,-0.0993991,0.0082429,-0.0754181,0.2161189,0.059034,0.0318129,0. 0152442,-0.0469021,0.2435369,0.0045156,0.0120256,0.0204993,0.0693502,0 .1716614,-0.0298434,0.0118038,-0.0557764,0.1248153,0.0081097,0.0397924 ,-0.0150601,0.1168841,0.1716498,0.0298534,0.0118149,0.0557632,0.124826 9,-0.0081155,0.0397872,0.0150585,0.1168856,0.0590962,-0.0318706,0.0153 09,0.0467917,0.2435255,-0.0045076,0.0120848,-0.0204501,0.0693722,0.127 3866,-0.0266522,-0.0389973,-0.0116411,0.1259727,0.0994031,0.0082901,0. 0754253,0.2162176,0.1268646,0.0323602,-0.0245394,0.0197249,0.0977176,- 0.0259837,-0.0138616,-0.0259631,0.1362562,0.1268814,-0.0323526,-0.0245 429,-0.0197232,0.0976859,0.025966,-0.0138721,0.0259552,0.1362601,0.631 2589,-0.4039299,0.0685788,-0.4632335,-0.0712069,0.130467,-0.2747507,0. 3579128,-0.1175918,0.6318962,0.4040374,0.0691536,0.463436,-0.0706442,- 0.1305011,-0.2748569,-0.3580606,-0.1179596,0.4212142,0.0000209,-0.1212 216,-0.0002312,0.5190558,-0.0001679,-0.3396011,0.0000233,0.2224168,0.0 458024,0.0949526,-0.0478733,0.0084669,0.2235939,-0.1448597,0.0089554,- 0.0706666,0.2105223,0.0457132,-0.0949504,-0.0480471,-0.0083977,0.22352 46,0.1449591,0.008885,0.0707097,0.2105276,0.2071465,0.0000067,0.031365 6,0.000008,0.0525199,0.0000129,0.0724292,0.0000044,0.053135,0.0335044, -0.0000028,0.0047853,0.0000282,0.0102573,-0.0000034,-0.034476,-0.00001 92,0.1368546,-1.0022855,0.1643455,0.030421,0.0117823,-0.4726293,0.1147 578,0.4679284,-0.1235683,-0.3022952,-1.002936,-0.1644721,0.0299108,-0. 0120707,-0.4726926,-0.1148219,0.4684345,0.1237033,-0.3019058|Polar=83. 3314919,-0.0005036,86.5597541,2.9010758,0.0042441,76.8879155|HyperPola r=238.276715,0.0990866,83.8041933,-0.0321779,47.4427513,0.060625,7.826 1642,-29.9889103,0.0487905,39.9648354|PG=C01 [X(C9H12O2)]|NImag=1||0.2 2506496,0.01000122,0.61292341,-0.17079874,0.02530676,0.56466301,-0.097 07597,0.08604688,0.12508921,0.28214102,0.04950548,-0.14319292,-0.16086 221,0.03425928,0.53097831,0.07485225,-0.03885544,-0.26706437,-0.268803 90,0.14768714,0.43476329,-0.01038032,-0.00860372,0.01800949,-0.1325473 1,-0.04840177,0.08060467,0.43644766,0.00392426,0.01366565,0.00017606,- 0.04483938,-0.08509945,0.03024675,0.01257425,0.45961919,0.02892418,-0. 00534189,-0.03479777,0.07108375,0.04012435,-0.10228183,-0.03700464,-0. 00298152,0.44698743,-0.00028588,-0.00764143,-0.00279340,0.00194813,-0. 02115951,0.01101529,-0.05617258,-0.00248222,0.00036415,0.43644375,-0.0 0165340,-0.00472546,-0.00132695,-0.01543961,-0.02520278,0.01439206,0.0 0250337,-0.18349864,-0.00282486,-0.01255081,0.45960874,0.00143552,-0.0 0589116,-0.00656394,0.00473050,0.01711060,0.00672466,0.00036393,0.0027 9283,-0.06022949,-0.03699025,0.00296167,0.44696897,-0.00091489,0.02553 702,0.02031637,-0.01992846,0.00126804,-0.03649189,0.00194210,0.0154441 0,0.00473792,-0.13255161,0.04480168,0.07107997,0.28208946,-0.01114398, -0.04936883,0.02707196,-0.00126012,-0.01191623,0.00400664,0.02116249,- 0.02518796,-0.01711495,0.04836324,-0.08505995,-0.04009164,-0.03424719, 0.53101999,-0.01565093,0.12997076,0.04446981,-0.03647732,-0.00399477,- 0.09054713,0.01102334,-0.01439618,0.00671809,0.08060587,-0.03021087,-0 .10226948,-0.26878328,-0.14768114,0.43455354,-0.06774530,0.02540487,0. 01352238,-0.00090620,0.01116056,-0.01561573,-0.00028833,0.00165399,0.0 0143476,-0.01038069,-0.00393568,0.02892116,-0.09703883,-0.04948917,0.0 7478915,0.22504871,-0.02535933,-0.29392628,0.06650399,-0.02550699,-0.0 4934032,-0.12998336,0.00764216,-0.00472553,0.00589256,0.00859608,0.013 66462,0.00535773,-0.08606937,-0.14324407,0.03884065,-0.01007256,0.6129 1533,0.01353145,-0.06654433,-0.08598807,0.02030697,-0.02708928,0.04442 661,-0.00279160,0.00132709,-0.00656187,0.01800804,-0.00016249,-0.03479 363,0.12502342,0.16087614,-0.26694707,-0.17074910,-0.02528641,0.564606 62,-0.07100318,-0.04634396,0.05350053,0.00001867,-0.00055803,0.0220574 3,0.00253396,-0.00148534,0.00317846,-0.00061170,0.00020792,-0.00037327 ,0.00493636,-0.00022594,0.00506190,0.00373262,-0.00149164,0.00261213,0 .06665948,-0.04088733,-0.08006461,0.06993392,0.00415791,0.00664109,-0. 00787320,0.00043986,-0.00054830,-0.00161336,0.00010138,0.00006079,-0.0 0006270,-0.00007423,-0.00299766,-0.00087960,-0.01329654,-0.03127857,0. 02306930,0.04833108,0.10834197,0.05737694,0.06737628,-0.14281554,0.020 49240,0.00558801,-0.03014070,0.00111945,-0.00174144,-0.00074597,-0.000 49312,-0.00008848,-0.00002257,0.00275632,-0.00028739,0.00281373,0.0029 4476,0.01243681,-0.00176901,-0.08138332,-0.08288898,0.17458596,0.00465 265,0.00464028,0.00276940,-0.03504924,-0.02475570,-0.00054557,-0.00727 936,-0.02261231,0.00657781,-0.00184569,0.00010704,0.00178129,0.0011731 8,0.00118708,0.00162740,0.00450849,0.00181349,0.00074375,-0.00112683,0 .00059663,-0.00052289,0.04131416,0.00147131,-0.02394174,-0.01490789,-0 .02666839,-0.21393923,-0.01932213,-0.01235776,-0.01835155,0.00595672,- 0.00045789,-0.00030185,0.00051742,-0.00092491,0.00033920,-0.00078473,- 0.00108232,-0.00114060,-0.00155134,0.00058285,0.00040617,-0.00032772,0 .03463970,0.26205443,0.00121628,-0.03093466,-0.00871059,-0.00112854,-0 .01575723,-0.03351798,0.00724237,0.01465950,0.00055045,0.00106895,0.00 124625,-0.00050316,0.00102271,0.00060702,0.00125252,0.00394594,-0.0000 0718,-0.00233208,-0.00086250,-0.00052832,-0.00076054,-0.00707228,0.025 22402,0.04839251,-0.00006490,-0.00193333,-0.00113671,-0.03811029,-0.00 079334,0.00674974,-0.16753633,0.05144468,-0.05670508,-0.00346280,0.011 44156,-0.00310810,0.00035460,-0.00032035,0.00132473,0.00007605,0.00143 649,-0.00096151,0.00051292,-0.00011870,0.00022770,-0.00038462,-0.00055 971,0.00009980,0.21483359,-0.00010060,-0.00140545,-0.00051223,-0.00583 547,0.00511176,0.00021153,0.04786086,-0.04900624,0.01950123,0.02332987 ,-0.02701087,0.00979308,-0.00019600,-0.00172207,0.00106395,-0.00016857 ,0.00105504,-0.00072799,0.00029402,0.00006398,0.00007537,-0.00045552,- 0.00008912,0.00023786,-0.06111503,0.07091823,0.00054960,0.00149116,0.0 0003584,0.01288792,-0.00128819,0.00353167,-0.05546332,0.02067062,-0.05 586551,-0.00235614,0.00413027,0.00286225,-0.00035548,-0.00008371,-0.00 114351,-0.00007089,-0.00094932,0.00065800,-0.00039391,-0.00006691,-0.0 0010904,0.00028318,0.00010443,0.00003226,0.06364111,-0.02712959,0.0630 0202,0.00007633,-0.00143635,-0.00096194,0.00035419,0.00032038,0.001324 72,-0.00345632,-0.01143650,-0.00310961,-0.16751379,-0.05145031,-0.0567 1950,-0.03810739,0.00078268,0.00674462,-0.00006521,0.00193362,-0.00113 649,-0.00004580,-0.00002106,0.00003281,0.00002442,-0.00002528,-0.00005 889,0.00109387,0.00053357,0.00018617,0.21480170,0.00016830,0.00105448, 0.00072787,0.00019660,-0.00172133,-0.00106386,-0.02332404,-0.02701315, -0.00980304,-0.04786805,-0.04901471,-0.01951346,0.00582405,0.00511197, -0.00020946,0.00010063,-0.00140493,0.00051205,-0.00002481,-0.00002441, 0.00000232,-0.00049634,-0.00003733,-0.00005351,-0.00053328,-0.00046651 ,-0.00014449,0.06112416,0.07092723,-0.00007092,0.00094930,0.00065838,- 0.00035534,0.00008348,-0.00114363,-0.00236139,-0.00413867,0.00285866,- 0.05548036,-0.02068353,-0.05588258,0.01288492,0.00129130,0.00353286,0. 00054964,-0.00149123,0.00003583,0.00007777,-0.00003482,0.00004811,0.00 006839,-0.00007458,0.00005675,0.00018598,0.00014406,0.00090384,0.06366 335,0.02714748,0.06302486,0.00450877,-0.00181503,0.00074130,0.00117365 ,-0.00118736,0.00162932,-0.00184617,-0.00010749,0.00178097,-0.00728600 ,0.02261180,0.00658313,-0.03505208,0.02477224,-0.00053142,0.00465383,- 0.00463145,0.00276115,-0.00027325,0.00006786,-0.00004890,-0.00029077,0 .00033565,-0.00020884,0.00002426,0.00049638,0.00006855,-0.00038481,0.0 0045544,0.00028336,0.04132765,0.00108254,-0.00114332,0.00155010,0.0009 2503,0.00033906,0.00078632,0.00045721,-0.00030119,-0.00051692,0.012355 39,-0.01833827,-0.00595915,0.02668798,-0.21393872,0.01926793,-0.001466 13,-0.02394992,0.01490117,-0.00009028,-0.00014516,0.00000574,-0.000335 49,-0.00009630,-0.00018821,0.00002531,-0.00003732,0.00007457,0.0005595 5,-0.00008876,-0.00010432,-0.03465653,0.26205477,0.00394598,0.00000644 ,-0.00233313,0.00102344,-0.00060706,0.00125421,0.00106898,-0.00124578, -0.00050355,0.00724579,-0.01466103,0.00054527,-0.00111745,0.01569945,- 0.03350262,0.00121116,0.03093247,-0.00870130,-0.00010509,0.00059298,0. 00008640,-0.00020891,0.00018825,-0.00015772,-0.00005893,0.00005344,0.0 0005682,0.00009986,-0.00023783,0.00003222,-0.00707545,-0.02515629,0.04 837961,0.00372967,0.00149969,0.00261760,0.00493510,0.00022681,0.005060 32,-0.00061156,-0.00020800,-0.00037329,0.00253222,0.00148518,0.0031781 1,0.00002458,0.00055264,0.02205451,-0.07101503,0.04633221,0.05352489,- 0.00078474,-0.00010551,-0.00076218,-0.00027328,0.00009015,-0.00010483, -0.00004578,0.00002478,0.00007777,0.00051284,-0.00029379,-0.00039385,- 0.00112635,-0.00058289,-0.00086261,0.06667154,0.01330305,-0.03126765,- 0.02307544,0.00007507,-0.00299795,0.00087950,-0.00010148,0.00006067,0. 00006259,-0.00043952,-0.00054878,0.00161399,-0.00416310,0.00663951,0.0 0788546,0.04087566,-0.08001926,-0.06991290,0.00010556,-0.00057810,-0.0 0015704,-0.00006774,-0.00014502,-0.00059297,0.00002104,-0.00002441,0.0 0003483,0.00011875,0.00006393,0.00006687,-0.00059690,0.00040571,0.0005 2844,-0.04832112,0.10828865,0.00294998,-0.01244138,-0.00177690,0.00275 507,0.00028670,0.00281324,-0.00049312,0.00008833,-0.00002260,0.0011183 1,0.00174151,-0.00074573,0.02049095,-0.00557568,-0.03014060,0.05739910 ,-0.06735638,-0.14284820,-0.00076209,0.00015665,0.00047395,-0.00004874 ,-0.00000577,0.00008641,0.00003281,-0.00000230,0.00004812,0.00022762,- 0.00007524,-0.00010893,-0.00052301,0.00032795,-0.00076028,-0.08140715, 0.08286193,0.17462648,0.00002049,0.00048489,0.00024352,-0.00024351,-0. 00008586,-0.00043190,0.00351032,0.00034644,0.00041619,-0.03301342,0.00 466717,-0.01230364,-0.00367440,-0.00185729,0.02366549,-0.00143538,0.00 072758,0.00160688,0.00004793,-0.00001610,0.00003787,-0.00004559,-0.000 06305,-0.00001257,0.00002093,0.00002041,-0.00007298,-0.00509493,0.0032 9575,-0.02064450,0.00002429,0.00008064,0.00037759,-0.00031934,-0.00019 118,0.00029679,0.04156972,0.00011882,-0.00043108,-0.00032474,0.0001424 1,-0.00169315,0.00031374,0.00246538,-0.02528015,0.02494152,0.00437611, -0.05519513,0.05583676,-0.00018386,0.00502256,-0.00603405,0.00131957,0 .00032431,-0.00098848,-0.00008843,-0.00000726,-0.00004052,-0.00009969, -0.00016137,0.00019798,0.00018469,-0.00200432,0.00009317,-0.00091189,0 .00454327,-0.00302452,0.00037514,0.00008740,-0.00069582,0.00010424,0.0 0014482,-0.00007282,-0.00708839,0.07494245,-0.00007742,-0.00050639,-0. 00016713,0.00028125,-0.00019783,0.00027534,-0.00076637,0.01140497,-0.0 0381224,-0.01018036,0.05773497,-0.18992258,0.01229780,0.00036613,-0.02 765244,0.00103539,-0.00023281,-0.00122699,-0.00003983,0.00001692,-0.00 003978,-0.00005233,0.00004604,0.00003479,-0.00006973,0.00023018,-0.000 01959,-0.00933304,0.00244360,-0.01482744,0.00021119,-0.00033400,-0.000 14487,0.00031840,0.00010044,-0.00012216,0.00614363,-0.07066138,0.23661 131,-0.00143474,-0.00072825,0.00160669,-0.00367101,0.00185033,0.023663 03,-0.03301531,-0.00466481,-0.01230884,0.00351085,-0.00034298,0.000419 81,-0.00024351,0.00008639,-0.00043184,0.00002057,-0.00048495,0.0002431 3,-0.00031947,0.00019104,0.00029668,0.00002441,-0.00008069,0.00037743, -0.00509633,-0.00329299,-0.02064652,0.00002097,-0.00002006,-0.00007300 ,-0.00004556,0.00006303,-0.00001247,0.00004789,0.00001612,0.00003788,0 .00069387,-0.00003845,0.00008745,0.04156819,-0.00132011,0.00032388,0.0 0098929,0.00017987,0.00502155,0.00604640,-0.00437462,-0.05516756,-0.05 580196,-0.00246273,-0.02527200,-0.02494641,-0.00014219,-0.00169266,-0. 00031436,-0.00011866,-0.00043149,0.00032466,-0.00010446,0.00014484,0.0 0007288,-0.00037521,0.00008708,0.00069608,0.00091286,0.00454248,0.0030 2600,-0.00018431,-0.00200467,-0.00009366,0.00009967,-0.00016125,-0.000 19799,0.00008841,-0.00000724,0.00004053,0.00003842,-0.00053800,-0.0004 5312,0.00708751,0.07490910,0.00103492,0.00023341,-0.00122672,0.0122953 2,-0.00035555,-0.02765559,-0.01018667,-0.05769896,-0.18994644,-0.00076 584,-0.01141081,-0.00382160,0.00028141,0.00019743,0.00027536,-0.000077 61,0.00050636,-0.00016712,0.00031854,-0.00010032,-0.00012215,0.0002111 4,0.00033405,-0.00014467,-0.00933177,-0.00244011,-0.01482375,-0.000069 68,-0.00023072,-0.00001965,-0.00005227,-0.00004613,0.00003473,-0.00003 981,-0.00001691,-0.00003974,0.00008737,0.00045276,0.00097534,0.0061502 5,0.07061781,0.23664340,0.00959418,-0.05479140,-0.02663141,0.02342099, 0.00683077,0.05247711,-0.00664189,0.00178202,-0.00392590,-0.02323054,- 0.00062532,-0.00522654,0.04665021,0.00925236,0.08480138,0.01016357,0.0 6092411,-0.05009307,-0.00167935,0.00067542,-0.00209567,-0.00258983,0.0 0081334,-0.00194303,-0.00095143,-0.00037036,0.00069485,-0.00174411,0.0 0076105,0.00126862,-0.00316779,-0.00571489,-0.00355723,-0.00252915,-0. 00052798,-0.00147127,-0.00160574,-0.00070228,0.00032393,0.00006132,0.0 0024267,-0.00013894,0.25716737,0.01663337,-0.07606382,-0.04067746,0.04 889242,-0.00631277,0.08851725,-0.00700253,0.00092593,-0.00429502,-0.00 903292,-0.00007231,-0.00424447,0.05379872,-0.00929464,0.09334114,0.015 21234,0.07684190,-0.04843507,-0.00362686,0.00031606,-0.00168418,-0.002 46220,0.00089358,-0.00182507,-0.00109363,-0.00065395,0.00098551,-0.000 93048,0.00069656,0.00099582,-0.00878852,-0.00515248,-0.00657099,-0.004 28232,-0.00027967,-0.00173065,0.00018834,0.00002872,-0.00028377,0.0006 9783,0.00002800,-0.00037914,-0.04197860,0.61959461,0.00446448,-0.03908 447,-0.02878396,0.01918273,0.00412224,0.04102006,-0.00454856,0.0008603 0,-0.00185232,-0.00735492,-0.00093767,-0.00128947,0.03994985,0.0042223 3,0.05093782,0.00332447,0.04774793,-0.04256900,-0.00213075,-0.00014112 ,-0.00032102,-0.00151652,0.00046656,-0.00120828,-0.00050538,-0.0003806 6,0.00044242,-0.00048032,0.00043109,0.00058659,-0.00458170,-0.00334057 ,-0.00278321,-0.00259599,0.00002943,-0.00136246,0.00119472,0.00009036, -0.00013402,0.00025027,-0.00004311,-0.00026715,-0.21324765,-0.14795684 ,0.27338963,0.01017145,-0.06088983,-0.05008329,0.04660887,-0.00926411, 0.08473782,-0.02321731,0.00062180,-0.00522419,-0.00664125,-0.00178200, -0.00392681,0.02342535,-0.00684336,0.05246744,0.00957730,0.05478384,-0 .02660876,-0.00252677,0.00052786,-0.00147104,-0.00316155,0.00571064,-0 .00354972,-0.00174327,-0.00076082,0.00126768,-0.00095147,0.00036987,0. 00069494,-0.00259131,-0.00081428,-0.00194455,-0.00167713,-0.00067582,- 0.00209587,0.00006167,-0.00024265,-0.00013868,-0.00160586,0.00070216,0 .00032452,-0.06528950,-0.05549185,-0.02761000,0.25726182,-0.01522499,0 .07682522,0.04843851,-0.05375661,-0.00927544,-0.09329853,0.00902901,-0 .00007241,0.00424430,0.00700573,0.00092644,0.00429528,-0.04893050,-0.0 0630960,-0.08855634,-0.01661735,-0.07607920,0.04067712,0.00428107,-0.0 0027928,0.00173167,0.00878160,-0.00514541,0.00656315,0.00093020,0.0006 9691,-0.00099559,0.00109379,-0.00065365,-0.00098576,0.00246381,0.00089 574,0.00182682,0.00362766,0.00031600,0.00168282,-0.00069801,0.00002775 ,0.00037917,-0.00018873,0.00002877,0.00028393,0.05555942,-0.32518788,0 .05536574,0.04191842,0.61960002,0.00333249,-0.04770226,-0.04253784,0.0 3989811,-0.00422670,0.05087694,-0.00734835,0.00093691,-0.00128825,-0.0 0454658,-0.00086027,-0.00185000,0.01917746,-0.00413023,0.04099350,0.00 444730,0.03905955,-0.02876677,-0.00259353,-0.00002971,-0.00136181,-0.0 0457448,0.00333363,-0.00277702,-0.00047980,-0.00043105,0.00058613,-0.0 0050484,0.00038026,0.00044204,-0.00151650,-0.00046714,-0.00120848,-0.0 0213035,0.00014127,-0.00031934,0.00024987,0.00004322,-0.00026711,0.001 19484,-0.00009008,-0.00013399,-0.02760549,-0.05544853,-0.07357828,-0.2 1328548,0.14799700,0.27344843,-0.00116454,0.00049680,0.00024789,-0.001 18135,-0.00014519,0.00016367,-0.00000491,-0.00004414,-0.00015183,-0.00 000488,0.00004411,-0.00015211,-0.00118316,0.00014421,0.00016324,-0.001 16475,-0.00049680,0.00024939,0.00012769,0.00010224,-0.00034396,0.00002 437,0.00016365,0.00002578,-0.00008700,0.00003540,-0.00002591,-0.000087 01,-0.00003537,-0.00002588,0.00002422,-0.00016342,0.00002567,0.0001278 3,-0.00010225,-0.00034420,-0.00003918,-0.00001291,0.00004392,-0.000039 28,0.00001289,0.00004393,-0.03754456,-0.02579148,0.02927643,-0.0375585 3,0.02577523,0.02928713,0.47703580,-0.00015220,-0.00062455,0.00285104, -0.00131818,0.00077326,-0.00016583,-0.00014467,0.00001488,-0.00040485, 0.00014497,0.00001455,0.00040567,0.00131920,0.00077278,0.00016508,0.00 015287,-0.00062414,-0.00285204,0.00053868,0.00028164,-0.00024743,-0.00 021712,-0.00026188,-0.00020507,-0.00003469,-0.00005607,0.00007099,0.00 003489,-0.00005594,-0.00007107,0.00021675,-0.00026151,0.00020481,-0.00 053933,0.00028191,0.00024787,-0.00008912,0.00002508,0.00003466,0.00008 889,0.00002502,-0.00003485,-0.04364088,0.01744334,0.01840789,0.0436263 8,0.01747951,-0.01840534,0.00002706,0.34918267,0.00009408,0.00016397,- 0.00030114,-0.00024580,-0.00017485,0.00037776,-0.00021818,0.00006758,0 .00001466,-0.00021824,-0.00006759,0.00001490,-0.00024529,0.00017619,0. 00037850,0.00009475,-0.00016406,-0.00030382,-0.00060707,-0.00002422,0. 00015823,-0.00006473,-0.00014008,-0.00006105,0.00003269,-0.00005994,0. 00000778,0.00003269,0.00005988,0.00000773,-0.00006434,0.00013981,-0.00 006078,-0.00060761,0.00002426,0.00015848,-0.00000910,0.00001155,-0.000 05698,-0.00000906,-0.00001157,-0.00005701,0.02614175,0.01583976,-0.021 58444,0.02616367,-0.01583141,-0.02159628,-0.04232392,-0.00003080,0.441 92889,-0.00194865,0.00832904,0.00313842,-0.00432761,-0.00034587,-0.009 19720,0.00082338,-0.00020836,0.00075240,-0.00109783,0.00044424,-0.0005 8104,-0.00815902,-0.00046077,-0.01720654,-0.00197431,-0.00805185,0.005 61001,0.00023035,-0.00014771,0.00043872,0.00044028,-0.00010082,0.00032 755,0.00014083,0.00006331,-0.00014774,0.00004273,0.00002596,-0.0001276 0,-0.00030971,0.00002009,-0.00069721,0.00039529,0.00002420,0.00014050, -0.00072743,0.00000045,0.00029424,-0.00011492,0.00005266,0.00000188,-0 .03032195,-0.02200114,0.04423582,0.00624988,-0.01335410,0.00359370,-0. 00229297,0.00470904,0.00335559,0.06133813,-0.00059421,0.00232434,0.000 23690,-0.00114726,-0.00071471,-0.00260904,0.00009669,-0.00007408,0.000 26664,0.00058340,-0.00035040,0.00045755,-0.00034434,0.00096152,-0.0015 8950,-0.00065524,-0.00212532,0.00174038,0.00000793,-0.00011780,0.00026 274,0.00029791,-0.00004949,0.00019496,0.00007410,0.00000608,-0.0000568 4,-0.00000482,0.00012215,-0.00003973,-0.00067012,0.00028382,-0.0007922 8,0.00007472,0.00004529,0.00000853,0.00020853,0.00031159,-0.00008554,0 .00004356,-0.00002600,0.00000044,-0.03505050,-0.11499835,0.09069439,-0 .00939624,-0.02944107,0.01843405,0.00180080,-0.00174549,-0.00082227,0. 04459811,0.14025070,-0.00191887,0.00920631,0.00454573,-0.00494309,-0.0 0019820,-0.00981176,0.00113703,-0.00021860,0.00047578,0.00030468,0.000 45217,0.00004136,-0.01455121,0.00004561,-0.02220689,-0.00219318,-0.009 42938,0.00606875,0.00037952,-0.00004007,0.00021068,0.00035768,-0.00000 831,0.00025421,0.00011370,0.00010728,-0.00011550,0.00014065,-0.0001245 2,-0.00013625,-0.00046442,-0.00052718,-0.00056677,0.00046557,-0.000011 26,0.00007586,-0.00043365,0.00001246,0.00029437,-0.00010701,-0.0000190 0,0.00015432,0.05473571,0.10464304,-0.10771408,0.00519044,-0.00546774, 0.00472679,0.00187923,-0.00141893,-0.00069911,-0.05747161,-0.10534136, 0.13981100,-0.00197524,0.00804907,0.00561066,-0.00815526,0.00046578,-0 .01720059,-0.00110119,-0.00044486,-0.00058226,0.00082355,0.00020830,0. 00075283,-0.00432992,0.00034721,-0.00919939,-0.00194685,-0.00832984,0. 00313640,0.00039494,-0.00002419,0.00014064,-0.00031036,-0.00001962,-0. 00069776,0.00004264,-0.00002604,-0.00012759,0.00014088,-0.00006321,-0. 00014780,0.00044044,0.00010107,0.00032776,0.00023001,0.00014777,0.0004 3882,-0.00011504,-0.00005268,0.00000182,-0.00072691,-0.00000047,0.0002 9470,0.00625281,0.01334695,0.00359979,-0.03036880,0.02206817,0.0442842 3,-0.00229104,-0.00470870,0.00335338,0.00030576,0.00034632,-0.00036384 ,0.06139320,0.00065524,-0.00212374,-0.00174066,0.00034334,0.00096046,0 .00158831,-0.00058419,-0.00035042,-0.00045817,-0.00009679,-0.00007402, -0.00026690,0.00114759,-0.00071545,0.00260907,0.00059364,0.00232390,-0 .00023553,-0.00007456,0.00004528,-0.00000852,0.00067053,0.00028353,0.0 0079257,0.00000479,0.00012222,0.00003973,-0.00007413,0.00000603,0.0000 5688,-0.00029798,-0.00004953,-0.00019504,-0.00000766,-0.00011784,-0.00 026288,-0.00004348,-0.00002605,-0.00000042,-0.00020865,0.00031173,0.00 008569,0.00940433,-0.02942301,-0.01843298,0.03510558,-0.11499345,-0.09 068016,-0.00180181,-0.00174755,0.00082389,-0.00034659,-0.00083911,0.00 006334,-0.04465238,0.14022544,-0.00219494,0.00942870,0.00606937,-0.014 54971,-0.00004002,-0.02220409,0.00030256,-0.00045259,0.00004098,0.0011 3756,0.00021870,0.00047589,-0.00494774,0.00019855,-0.00981659,-0.00191 707,-0.00920942,0.00454613,0.00046534,0.00001128,0.00007610,-0.0004648 1,0.00052816,-0.00056666,0.00014065,0.00012459,-0.00013626,0.00011375, -0.00010724,-0.00011555,0.00035780,0.00000865,0.00025434,0.00037952,0. 00004006,0.00021048,-0.00010707,0.00001897,0.00015433,-0.00043394,-0.0 0001260,0.00029447,0.00519974,0.00546018,0.00472782,0.05478879,-0.1046 2357,-0.10769175,0.00188010,0.00142112,-0.00069780,-0.00036434,-0.0000 6437,-0.00001175,-0.05753066,0.10532159,0.13978247,0.00015026,-0.00015 859,0.00003166,-0.00005955,-0.00004182,0.00018931,0.00004992,-0.000033 10,-0.00003222,0.00004993,0.00003311,-0.00003224,-0.00005967,0.0000416 0,0.00018926,0.00015031,0.00015864,0.00003192,-0.00003274,0.00004071,- 0.00006028,0.00001180,0.00006615,0.00000262,-0.00002990,0.00001888,-0. 00000537,-0.00002989,-0.00001888,-0.00000537,0.00001178,-0.00006612,0. 00000258,-0.00003273,-0.00004072,-0.00006031,-0.00002462,-0.00001581,0 .00001750,-0.00002464,0.00001581,0.00001750,-0.00169268,-0.00055439,-0 .00033600,-0.00169324,0.00055461,-0.00033582,-0.18894351,-0.00000510,- 0.05357316,-0.00001375,-0.00008802,0.00017302,-0.00001392,0.00008793,0 .00017314,0.24341984,-0.00016097,0.00006686,-0.00016555,0.00011443,0.0 0000185,-0.00022137,0.00009238,-0.00002355,0.00006020,-0.00009247,-0.0 0002356,-0.00006031,-0.00011439,0.00000193,0.00022182,0.00016113,0.000 06700,0.00016549,0.00001218,-0.00000088,0.00002140,0.00002135,0.000022 50,0.00000619,0.00001331,0.00001210,-0.00000870,-0.00001333,0.00001210 ,0.00000871,-0.00002133,0.00002248,-0.00000617,-0.00001218,-0.00000090 ,-0.00002143,0.00000605,0.00000060,-0.00001006,-0.00000601,0.00000060, 0.00001007,-0.00113659,-0.00411995,-0.00202122,0.00113685,-0.00412019, 0.00202025,-0.00000468,-0.03507982,-0.00000190,-0.00060559,0.00004604, -0.00006395,0.00060557,0.00004620,0.00006367,0.00000938,0.04569562,-0. 00021066,0.00013618,0.00008056,-0.00003410,0.00002830,-0.00022340,0.00 008825,-0.00000733,0.00001966,0.00008827,0.00000735,0.00001966,-0.0000 3427,-0.00002838,-0.00022363,-0.00021078,-0.00013627,0.00008076,0.0000 7365,-0.00001620,-0.00002078,-0.00001883,0.00000439,-0.00000013,-0.000 00184,0.00001041,-0.00000139,-0.00000184,-0.00001041,-0.00000139,-0.00 001886,-0.00000437,-0.00000014,0.00007369,0.00001621,-0.00002080,-0.00 000928,-0.00000475,0.00001271,-0.00000928,0.00000475,0.00001271,0.0006 8644,0.00146955,-0.00007332,0.00068668,-0.00147043,-0.00007303,-0.0597 4577,-0.00000211,-0.05521658,0.00024562,-0.00012901,0.00004756,0.00024 584,0.00012906,0.00004752,0.05577867,0.00000273,0.05717646,-0.00034670 ,0.00024398,0.00004171,-0.00010215,-0.00003055,-0.00026218,0.00004993, -0.00004197,-0.00000273,0.00004992,0.00004199,-0.00000267,-0.00010222, 0.00003071,-0.00026218,-0.00034693,-0.00024413,0.00004132,-0.00023160, 0.00015699,-0.00008016,0.00004618,0.00004327,0.00002598,-0.00000361,0. 00001236,-0.00001458,-0.00000360,-0.00001237,-0.00001460,0.00004626,-0 .00004330,0.00002600,-0.00023174,-0.00015705,-0.00008021,-0.00000084,- 0.00000766,0.00001662,-0.00000083,0.00000766,0.00001662,0.00068365,-0. 00137971,0.00064467,0.00068424,0.00138078,0.00064521,-0.04099276,0.000 00346,-0.03622425,-0.00025857,0.00012586,0.00013999,-0.00025868,-0.000 12596,0.00014003,-0.00517673,0.00000187,-0.02070602,0.04514683,0.00010 233,0.00003790,-0.00015123,-0.00001059,-0.00009226,0.00017974,-0.00006 426,0.00002128,0.00000219,0.00006436,0.00002133,-0.00000217,0.00001043 ,-0.00009227,-0.00017998,-0.00010258,0.00003774,0.00015144,0.00007615, -0.00002413,0.00003250,-0.00000224,0.00000009,-0.00001366,-0.00000767, -0.00000401,0.00000409,0.00000766,-0.00000402,-0.00000410,0.00000226,0 .00000004,0.00001367,-0.00007613,-0.00002419,-0.00003260,0.00000692,-0 .00000678,0.00000587,-0.00000694,-0.00000676,-0.00000585,0.00332249,-0 .00315937,0.00237677,-0.00332153,-0.00316069,-0.00237635,0.00000344,-0 .02960843,0.00002264,-0.00047279,0.00031840,0.00044979,0.00047243,0.00 031863,-0.00044967,0.,0.00687013,0.00000080,-0.00000328,0.04653250,0.0 0013104,0.00013692,-0.00004266,-0.00004809,-0.00000911,-0.00014826,-0. 00008478,0.00001646,-0.00002074,-0.00008480,-0.00001646,-0.00002070,-0 .00004795,0.00000944,-0.00014812,0.00013108,-0.00013692,-0.00004316,-0 .00014417,0.00000836,0.00014544,0.00000694,-0.00004159,0.00000976,0.00 001165,-0.00001727,0.00000559,0.00001165,0.00001726,0.00000559,0.00000 703,0.00004153,0.00000982,-0.00014426,-0.00000840,0.00014550,0.0000189 2,0.00000982,-0.00000885,0.00001893,-0.00000982,-0.00000886,0.00066628 ,0.00039212,-0.00106375,0.00066585,-0.00039292,-0.00106491,-0.03023518 ,0.00002264,-0.20183712,0.00000029,0.00004540,-0.00024615,0.00000032,- 0.00004515,-0.00024628,-0.00759568,0.00000183,-0.00932529,0.02434058,- 0.00002897,0.25477139,-0.00034286,0.00694103,-0.00069603,-0.00158534,- 0.00107649,-0.00558735,-0.00023476,0.00001535,0.00076889,-0.00102469,- 0.00080200,-0.00060066,-0.01766930,-0.00195454,-0.01038968,-0.00328230 ,-0.00666805,0.00561278,-0.00059242,-0.00047861,0.00100739,0.00063308, -0.00012286,0.00050227,0.00031259,-0.00004236,-0.00011120,0.00010347,0 .00032594,0.00013466,-0.00049548,0.00145218,-0.00021836,0.00003450,0.0 0021854,0.00039005,0.00025816,0.00021103,-0.00030565,0.00013221,-0.000 14670,-0.00010944,-0.14341907,0.07097230,0.09408363,-0.03158692,0.0352 9771,0.02471943,-0.08138047,-0.03235512,0.03756816,-0.02183820,-0.0007 5185,0.01734921,0.00341621,-0.00044369,0.00007920,-0.02300562,-0.02713 323,0.01151389,0.00067704,-0.01060710,0.00618506,0.29997441,-0.0000625 1,0.00210226,0.00132914,-0.00122619,-0.00005612,-0.00229419,0.00023046 ,0.00006686,-0.00002181,-0.00040545,0.00032382,-0.00012768,-0.00167621 ,0.00172373,-0.00083043,0.00030664,-0.00104147,0.00137711,-0.00008798, -0.00002704,-0.00007149,-0.00007561,-0.00006676,0.00003360,-0.00001169 ,0.00000426,-0.00002650,-0.00003284,-0.00005233,-0.00002454,0.00079877 ,-0.00035680,0.00035174,0.00023508,-0.00020934,0.00006171,0.00004878,- 0.00006323,0.00005056,-0.00001327,-0.00005200,0.00004784,0.06711415,-0 .09080456,-0.03193814,0.03212756,-0.05122174,-0.01946954,-0.04618541,- 0.15813422,0.05109878,-0.01392256,0.00853882,0.00951001,-0.00174751,-0 .00272978,0.00162121,-0.01555427,-0.00475240,0.00291919,-0.00657899,-0 .00899602,0.01583470,-0.02307966,0.37859110,-0.00040792,0.00133412,0.0 0397128,-0.00196725,0.00101367,-0.00209295,0.00040641,0.00000146,-0.00 022453,-0.00010156,0.00036746,0.00048592,-0.00147015,0.00123716,0.0007 7357,-0.00250569,-0.00154672,-0.00138471,0.00079412,0.00028714,-0.0005 5794,-0.00023917,-0.00004535,-0.00014052,-0.00009776,0.00003263,0.0000 3381,-0.00010340,-0.00011538,0.00000801,0.00090163,-0.00050390,0.00020 978,0.00087473,-0.00022320,0.00018878,-0.00022986,-0.00010973,0.000040 09,-0.00008491,0.00006468,0.00000495,0.08048862,-0.02985306,-0.0818850 9,0.02845038,-0.03172745,-0.00466109,0.03502485,0.04379227,-0.07027790 ,0.02369378,-0.00043473,-0.01647180,-0.00003401,0.00037288,0.00127711, 0.00271308,0.00456300,0.00384220,0.01578241,0.02620347,-0.02042937,-0. 17037962,-0.02205431,0.17562300,-0.00328353,0.00666574,0.00561530,-0.0 1765913,0.00195875,-0.01038792,-0.00102387,0.00080222,-0.00059952,-0.0 0023522,-0.00001599,0.00077000,-0.00158317,0.00107930,-0.00558534,-0.0 0033924,-0.00693992,-0.00070252,0.00003380,-0.00021883,0.00039016,-0.0 0049678,-0.00145314,-0.00021959,0.00010384,-0.00032618,0.00013456,0.00 031278,0.00004254,-0.00011128,0.00063329,0.00012304,0.00050260,-0.0005 9377,0.00047891,0.00100840,0.00013186,0.00014680,-0.00010966,0.0002579 0,-0.00021107,-0.00030600,-0.03158483,-0.03532568,0.02470155,-0.143426 02,-0.07099691,0.09409210,-0.08137799,0.03234289,0.03757156,0.00341843 ,0.00044464,0.00008083,-0.02184709,0.00074494,0.01735248,-0.02300998,0 .02712628,0.01152095,0.00067279,0.01060666,0.00618986,0.02091293,0.009 79802,-0.01150862,0.29998018,-0.00030570,-0.00104224,-0.00137534,0.001 67418,0.00172466,0.00083055,0.00040509,0.00032413,0.00012733,-0.000230 91,0.00006684,0.00002214,0.00122885,-0.00005573,0.00229669,0.00006235, 0.00210358,-0.00133197,-0.00023532,-0.00020934,-0.00006191,-0.00079932 ,-0.00035738,-0.00035204,0.00003286,-0.00005248,0.00002462,0.00001177, 0.00000427,0.00002648,0.00007582,-0.00006690,-0.00003350,0.00008752,-0 .00002686,0.00007196,0.00001327,-0.00005196,-0.00004790,-0.00004864,-0 .00006332,-0.00005070,-0.03214015,-0.05124453,0.01946090,-0.06715168,- 0.09085489,0.03197201,0.04617761,-0.15808429,-0.05109963,0.00174853,-0 .00272823,-0.00162159,0.01391338,0.00854519,-0.00950588,0.01554999,-0. 00474458,-0.00291965,0.00657603,-0.00898035,-0.01582985,-0.00977651,-0 .07279122,0.00734698,0.02313170,0.37858138,-0.00250670,0.00155222,-0.0 0138543,-0.00147172,-0.00124025,0.00076945,-0.00010116,-0.00036800,0.0 0048591,0.00040703,-0.00000119,-0.00022544,-0.00197263,-0.00101545,-0. 00209963,-0.00040890,-0.00133919,0.00397888,0.00087487,0.00022322,0.00 018896,0.00090265,0.00050476,0.00021053,-0.00010348,0.00011561,0.00000 793,-0.00009788,-0.00003272,0.00003389,-0.00023936,0.00004548,-0.00014 059,0.00079557,-0.00028741,-0.00055887,-0.00008462,-0.00006473,0.00000 513,-0.00022984,0.00010980,0.00004039,0.02845215,0.03173385,-0.0046354 1,0.08050054,0.02987022,-0.08189875,0.03503445,-0.04378575,-0.07029617 ,-0.00003510,-0.00037628,0.00127360,0.02369683,0.00044235,-0.01647031, 0.00271705,-0.00456469,0.00383969,0.01578832,-0.02619837,-0.02043982,- 0.01151734,-0.00737597,0.01166810,-0.17040059,0.02204941,0.17564864||0 .00001677,-0.00003087,-0.00002906,-0.00000182,0.00001701,0.00003749,-0 .00000437,-0.00000411,-0.00000111,0.00000756,-0.00000246,-0.00000360,- 0.00000357,-0.00000672,0.00003063,0.00000984,0.00002153,-0.00001630,0. 00000109,-0.00000075,-0.00000023,-0.00000208,0.00000176,0.00000038,-0. 00000185,0.00000235,0.00000449,0.00000136,-0.00000261,-0.00000057,-0.0 0000143,0.00000401,0.00000352,0.00000172,0.00000082,-0.00000039,0.0000 0539,0.00000298,0.00000405,0.00000345,-0.00000221,0.00000048,0.0000054 4,-0.00003224,0.00001184,-0.00000623,0.00002802,-0.00000846,-0.0000006 3,0.00000217,-0.00000164,-0.00001794,-0.00000261,-0.00001989,-0.000009 44,0.00000306,-0.00000299,-0.00000078,-0.00000023,0.00000141,0.0000011 9,0.00000019,-0.00000023,-0.00000773,0.00000028,-0.00000343,0.00000405 ,0.00000061,-0.00000638|||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 23:37:50 2017.