Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6256. 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 14-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\MDF_ex3_endo_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9101 0.67247 0.72165 H -2.53169 1.25315 1.39897 C -1.91009 -0.67248 0.72165 H -2.53168 -1.25318 1.39897 C -1.11189 -1.46087 -0.25658 C -0.13881 -0.70504 -1.07707 H 0.22073 -1.24627 -1.94747 C -0.13882 0.70504 -1.07707 H 0.22071 1.24628 -1.94747 C -1.11191 1.46086 -0.25658 O -1.27392 -2.67247 -0.36612 O -1.27395 2.67246 -0.36612 C 1.70618 1.15441 0.04287 C 1.37665 0.69963 1.33144 C 1.37665 -0.69962 1.33144 C 1.70619 -1.15439 0.04286 H 1.87288 2.19579 -0.21064 H 1.04907 1.32928 2.15134 H 1.04907 -1.32927 2.15133 H 1.87288 -2.19577 -0.21065 C 2.38585 0.00001 -0.65861 H 2.33058 0.00001 -1.74858 H 3.45104 0.00001 -0.37383 Add virtual bond connecting atoms C13 and C8 Dist= 4.17D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3449 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4885 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4803 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2273 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4101 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.2046 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4803 calculate D2E/DX2 analytically ! ! R13 R(8,13) 2.2046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4056 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0844 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0847 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5122 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.2792 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.6616 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.9823 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.2792 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9823 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.6616 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.5079 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.7135 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.7772 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 114.0367 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 120.7027 calculate D2E/DX2 analytically ! ! A12 A(5,6,16) 99.4672 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8869 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 91.6328 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 101.761 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 119.8867 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.7027 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 101.7609 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.0366 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 91.6331 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 99.4675 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 116.5079 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.7135 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.7772 calculate D2E/DX2 analytically ! ! A25 A(8,13,14) 101.7445 calculate D2E/DX2 analytically ! ! A26 A(8,13,17) 101.8638 calculate D2E/DX2 analytically ! ! A27 A(8,13,21) 89.1342 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 124.1176 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 106.4775 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 123.7412 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.8766 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.1738 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4945 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.8766 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4945 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.1738 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 101.7446 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 101.8633 calculate D2E/DX2 analytically ! ! A39 A(6,16,21) 89.1344 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 124.1177 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 106.4775 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 123.7412 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.5309 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 116.1379 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 116.138 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.8709 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.6696 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -176.6696 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 172.8955 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -7.5154 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -10.2281 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 169.3611 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 10.228 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -169.3611 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -172.8956 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 7.5153 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -164.1659 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -10.0883 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,16) 99.7492 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 15.4139 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 169.4915 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,16) -80.6709 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -152.5812 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,13) 108.6046 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0004 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 152.5815 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -98.8138 calculate D2E/DX2 analytically ! ! D25 D(16,6,8,9) 98.8143 calculate D2E/DX2 analytically ! ! D26 D(16,6,8,10) -108.6046 calculate D2E/DX2 analytically ! ! D27 D(16,6,8,13) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(5,6,16,15) -56.6794 calculate D2E/DX2 analytically ! ! D29 D(5,6,16,20) 72.3017 calculate D2E/DX2 analytically ! ! D30 D(5,6,16,21) -163.3337 calculate D2E/DX2 analytically ! ! D31 D(7,6,16,15) -171.3793 calculate D2E/DX2 analytically ! ! D32 D(7,6,16,20) -42.3982 calculate D2E/DX2 analytically ! ! D33 D(7,6,16,21) 81.9664 calculate D2E/DX2 analytically ! ! D34 D(8,6,16,15) 67.6155 calculate D2E/DX2 analytically ! ! D35 D(8,6,16,20) -163.4034 calculate D2E/DX2 analytically ! ! D36 D(8,6,16,21) -39.0388 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) 10.0885 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) -169.4914 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 164.1656 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -15.4143 calculate D2E/DX2 analytically ! ! D41 D(13,8,10,1) -99.749 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,12) 80.6711 calculate D2E/DX2 analytically ! ! D43 D(6,8,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D44 D(6,8,13,17) 163.4033 calculate D2E/DX2 analytically ! ! D45 D(6,8,13,21) 39.0387 calculate D2E/DX2 analytically ! ! D46 D(9,8,13,14) 171.3794 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,17) 42.3982 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,21) -81.9664 calculate D2E/DX2 analytically ! ! D49 D(10,8,13,14) 56.6794 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,17) -72.3018 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,21) 163.3336 calculate D2E/DX2 analytically ! ! D52 D(8,13,14,15) 73.0755 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,18) -99.5206 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -173.6904 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 13.7134 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -19.5266 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 167.8772 calculate D2E/DX2 analytically ! ! D58 D(8,13,21,16) -72.6778 calculate D2E/DX2 analytically ! ! D59 D(8,13,21,22) 52.7709 calculate D2E/DX2 analytically ! ! D60 D(8,13,21,23) 174.2785 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 29.3168 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 154.7656 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -83.7269 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -176.3971 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -50.9484 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 70.5592 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -172.5666 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 172.5668 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,6) -73.0761 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 173.6905 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 19.5263 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,6) 99.5203 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -13.7132 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -167.8773 calculate D2E/DX2 analytically ! ! D77 D(6,16,21,13) 72.678 calculate D2E/DX2 analytically ! ! D78 D(6,16,21,22) -52.7707 calculate D2E/DX2 analytically ! ! D79 D(6,16,21,23) -174.2783 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -29.3167 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -154.7655 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 83.727 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 176.3968 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 50.9481 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -70.5595 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 C 1.344949 2.133827 0.000000 4 H 2.133828 2.506335 1.087349 0.000000 5 C 2.478956 3.481757 1.488501 2.190840 0.000000 6 C 2.875829 3.961205 2.524659 3.486692 1.480325 7 H 3.917424 5.002158 3.463215 4.332947 2.163568 8 C 2.524659 3.486691 2.875828 3.961206 2.512220 9 H 3.463215 4.332946 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481757 2.921738 11 O 3.574435 4.484202 2.363880 2.590731 1.227281 12 O 2.363879 2.590730 3.574434 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342947 3.947918 3.613476 4.369559 3.658198 15 C 3.613471 4.369555 3.342938 3.947910 3.048624 16 C 4.108002 5.059139 3.710857 4.450648 2.850461 17 H 4.183373 4.783263 4.838081 5.821196 4.720395 18 H 3.351431 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351416 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783249 3.074252 21 C 4.562072 5.475965 4.562071 5.475964 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364445 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086184 0.000000 8 C 1.410080 2.166677 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512220 3.458843 1.480325 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454164 2.204590 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984214 3.658196 16 C 2.204582 2.485244 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649523 2.578340 3.074273 18 H 3.996514 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272318 20 H 2.649508 2.578317 3.634881 4.194512 4.720387 21 C 2.654451 2.811067 2.654453 2.811075 3.811823 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714743 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867570 2.308797 2.281762 1.405645 17 H 5.798832 3.186518 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084428 2.212684 19 H 3.679404 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363891 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299394 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215406 4.322453 2.658547 0.000000 20 H 1.084681 4.391564 4.322453 2.647342 0.000000 21 C 1.512167 2.298972 3.383747 3.383748 2.298973 22 H 2.220762 2.719598 4.314925 4.314925 2.719598 23 H 2.133255 2.708997 3.729992 3.729994 2.708999 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773516 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.910101 -0.672464 0.721654 2 1 0 2.531692 -1.253153 1.398966 3 6 0 1.910093 0.672485 0.721654 4 1 0 2.531678 1.253182 1.398966 5 6 0 1.111887 1.460874 -0.256581 6 6 0 0.138813 0.705039 -1.077071 7 1 0 -0.220730 1.246270 -1.947470 8 6 0 0.138821 -0.705041 -1.077070 9 1 0 -0.220711 -1.246275 -1.947473 10 6 0 1.111906 -1.460864 -0.256581 11 8 0 1.273914 2.672471 -0.366122 12 8 0 1.273949 -2.672459 -0.366122 13 6 0 -1.706181 -1.154408 0.042865 14 6 0 -1.376647 -0.699634 1.331442 15 6 0 -1.376647 0.699622 1.331438 16 6 0 -1.706185 1.154389 0.042861 17 1 0 -1.872876 -2.195792 -0.210635 18 1 0 -1.049069 -1.329276 2.151337 19 1 0 -1.049070 1.329271 2.151330 20 1 0 -1.872882 2.195772 -0.210646 21 6 0 -2.385847 -0.000012 -0.658614 22 1 0 -2.330583 -0.000014 -1.748581 23 1 0 -3.451036 -0.000013 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889844 0.6659482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.609568321274 -1.270773567784 1.363728504863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.609568321274 -1.270773567784 1.363728504863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.609568321274 -1.270773567784 1.363728504863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.609568321274 -1.270773567784 1.363728504863 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.784205442244 -2.368116356199 2.643662691381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.784205442244 -2.368116356199 2.643662691381 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.609552359692 1.270811704909 1.363728504863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.609552359692 1.270811704909 1.363728504863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.609552359692 1.270811704909 1.363728504863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.609552359692 1.270811704909 1.363728504863 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.784177413693 2.368170391058 2.643662691381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.784177413693 2.368170391058 2.643662691381 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.101161127459 2.760652390049 -0.484867738740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.101161127459 2.760652390049 -0.484867738740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.101161127459 2.760652390049 -0.484867738740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.101161127459 2.760652390049 -0.484867738740 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.262318234611 1.332330627928 -2.035369133511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 0.262318234611 1.332330627928 -2.035369133511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 0.262318234611 1.332330627928 -2.035369133511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.262318234611 1.332330627928 -2.035369133511 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.417119907934 2.355108766991 -3.680184869849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.417119907934 2.355108766991 -3.680184869849 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.262334237054 -1.332334397526 -2.035367243785 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 0.262334237054 -1.332334397526 -2.035367243785 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 0.262334237054 -1.332334397526 -2.035367243785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.262334237054 -1.332334397526 -2.035367243785 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.417082439404 -2.355118656890 -3.680190539027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.417082439404 -2.355118656890 -3.680190539027 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.101196975523 -2.760632261984 -0.484867738740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.101196975523 -2.760632261984 -0.484867738740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.101196975523 -2.760632261984 -0.484867738740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.101196975523 -2.760632261984 -0.484867738740 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.407348913205 5.050239005126 -0.691870229062 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 2.407348913205 5.050239005126 -0.691870229062 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 2.407348913205 5.050239005126 -0.691870229062 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.407348913205 5.050239005126 -0.691870229062 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.407414627386 -5.050214894298 -0.691870229062 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 2.407414627386 -5.050214894298 -0.691870229062 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 2.407414627386 -5.050214894298 -0.691870229062 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.407414627386 -5.050214894298 -0.691870229062 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.224213975656 -2.181514228445 0.081003192848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.224213975656 -2.181514228445 0.081003192848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.224213975656 -2.181514228445 0.081003192848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.224213975656 -2.181514228445 0.081003192848 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -2.601485249491 -1.322115709350 2.516060823984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -2.601485249491 -1.322115709350 2.516060823984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -2.601485249491 -1.322115709350 2.516060823984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -2.601485249491 -1.322115709350 2.516060823984 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.601486127334 1.322094920447 2.516053265079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.601486127334 1.322094920447 2.516053265079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.601486127334 1.322094920447 2.516053265079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.601486127334 1.322094920447 2.516053265079 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -3.224222983017 2.181479797980 0.080995633944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 -3.224222983017 2.181479797980 0.080995633944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 -3.224222983017 2.181479797980 0.080995633944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -3.224222983017 2.181479797980 0.080995633944 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -3.539223109776 -4.149444892193 -0.398042381838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 -3.539223109776 -4.149444892193 -0.398042381838 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -1.982454037043 -2.511968335329 4.065437831706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 -1.982454037043 -2.511968335329 4.065437831706 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -1.982455704920 2.511957406076 4.065424603623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 -1.982455704920 2.511957406076 4.065424603623 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 -3.539233423791 4.149408362844 -0.398063168826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 -3.539233423791 4.149408362844 -0.398063168826 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 -4.508597301717 -0.000022365945 -1.244600005122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 -4.508597301717 -0.000022365945 -1.244600005122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 -4.508597301717 -0.000022365945 -1.244600005122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 -4.508597301717 -0.000022365945 -1.244600005122 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -4.404163476708 -0.000026110726 -3.304339129005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 -4.404163476708 -0.000026110726 -3.304339129005 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.521512791478 -0.000024923932 -0.706432458642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.521512791478 -0.000024923932 -0.706432458642 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867806374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.529147515 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D-01 8.87D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.17D-02 4.65D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.40D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.65D-06 1.51D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 5.60D-09 9.41D-06. 63 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 6.25D-12 2.46D-07. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.12D-15 7.80D-09. InvSVY: IOpt=1 It= 1 EMax= 9.16D-16 Solved reduced A of dimension 404 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36828 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22602 1 1 C 1S -0.00001 0.00002 -0.00147 0.00154 -0.00009 2 2S -0.00013 0.00014 0.00036 -0.00024 -0.00005 3 2PX -0.00002 -0.00001 -0.00006 0.00010 0.00005 4 2PY 0.00004 0.00009 -0.00011 -0.00006 0.00002 5 2PZ -0.00002 -0.00001 -0.00007 0.00018 0.00005 6 3S 0.00336 -0.00043 -0.01122 0.00288 -0.00094 7 3PX -0.00125 0.00064 0.00386 -0.00145 0.00009 8 3PY 0.00162 -0.00079 -0.00326 0.00049 -0.00065 9 3PZ -0.00117 0.00064 0.00385 -0.00157 0.00012 10 4XX 0.00002 0.00001 0.00015 -0.00020 -0.00003 11 4YY 0.00009 -0.00003 0.00026 -0.00021 -0.00004 12 4ZZ 0.00001 0.00000 0.00025 -0.00024 -0.00006 13 4XY 0.00001 0.00000 0.00009 -0.00007 -0.00002 14 4XZ 0.00003 -0.00005 0.00004 -0.00001 0.00000 15 4YZ 0.00002 0.00000 0.00017 -0.00015 0.00000 16 2 H 1S 0.00007 -0.00005 -0.00014 0.00004 -0.00002 17 2S 0.00062 -0.00053 -0.00140 0.00074 -0.00006 18 3 C 1S 0.00001 0.00002 0.00150 0.00150 0.00009 19 2S 0.00015 0.00012 -0.00036 -0.00023 0.00005 20 2PX 0.00002 -0.00001 0.00006 0.00010 -0.00005 21 2PY 0.00003 -0.00009 -0.00011 0.00006 0.00002 22 2PZ 0.00002 -0.00002 0.00008 0.00018 -0.00005 23 3S -0.00338 -0.00003 0.01128 0.00264 0.00094 24 3PX 0.00131 0.00049 -0.00389 -0.00137 -0.00009 25 3PY 0.00170 0.00059 -0.00327 -0.00042 -0.00065 26 3PZ 0.00124 0.00050 -0.00388 -0.00149 -0.00012 27 4XX -0.00002 0.00001 -0.00016 -0.00019 0.00003 28 4YY -0.00010 -0.00002 -0.00026 -0.00020 0.00004 29 4ZZ -0.00001 0.00000 -0.00025 -0.00024 0.00006 30 4XY 0.00001 0.00000 0.00009 0.00007 -0.00002 31 4XZ -0.00003 -0.00004 -0.00004 -0.00001 0.00000 32 4YZ 0.00002 -0.00001 0.00017 0.00015 0.00000 33 4 H 1S -0.00008 -0.00005 0.00014 0.00004 0.00002 34 2S -0.00067 -0.00045 0.00142 0.00071 0.00006 35 5 C 1S -0.00007 -0.00002 0.70955 0.69476 0.00002 36 2S 0.00008 0.00025 0.03568 0.03437 -0.00001 37 2PX -0.00002 -0.00001 -0.00001 0.00000 0.00022 38 2PY 0.00005 0.00001 0.00031 0.00042 0.00006 39 2PZ 0.00000 0.00001 0.00004 0.00004 0.00005 40 3S -0.00080 -0.00176 -0.01288 -0.00820 0.00035 41 3PX -0.00072 -0.00057 0.00145 0.00099 0.00032 42 3PY -0.00577 -0.00339 0.01004 0.00485 0.00221 43 3PZ 0.00054 0.00012 -0.00112 -0.00037 -0.00033 44 4XX -0.00009 -0.00004 -0.00645 -0.00648 -0.00015 45 4YY -0.00077 -0.00058 -0.00561 -0.00577 -0.00004 46 4ZZ -0.00011 -0.00005 -0.00643 -0.00647 -0.00004 47 4XY -0.00010 -0.00008 0.00014 0.00013 -0.00003 48 4XZ 0.00006 0.00001 -0.00002 0.00009 0.00000 49 4YZ 0.00005 0.00005 -0.00008 -0.00009 0.00004 50 6 C 1S 0.00004 0.00004 0.00145 0.00145 -0.00027 51 2S 0.00026 0.00019 -0.00041 -0.00026 -0.00121 52 2PX -0.00007 0.00000 0.00000 -0.00016 0.00001 53 2PY 0.00003 -0.00009 -0.00011 0.00011 -0.00011 54 2PZ 0.00003 0.00004 -0.00006 -0.00010 -0.00007 55 3S -0.00400 -0.00072 0.01101 0.00328 0.00866 56 3PX -0.00072 -0.00045 0.00295 0.00149 -0.00176 57 3PY 0.00179 0.00035 -0.00306 -0.00025 -0.00245 58 3PZ -0.00161 -0.00070 0.00372 0.00151 0.00229 59 4XX 0.00002 0.00003 -0.00022 -0.00021 -0.00006 60 4YY -0.00003 0.00003 -0.00021 -0.00020 -0.00028 61 4ZZ 0.00004 0.00007 -0.00020 -0.00022 -0.00020 62 4XY -0.00002 0.00002 -0.00016 -0.00013 0.00001 63 4XZ -0.00002 -0.00004 -0.00003 -0.00001 -0.00015 64 4YZ 0.00001 -0.00002 -0.00010 -0.00007 -0.00005 65 7 H 1S -0.00004 -0.00003 0.00007 0.00005 -0.00024 66 2S -0.00056 -0.00032 0.00100 0.00047 0.00009 67 8 C 1S -0.00004 0.00004 -0.00142 0.00148 0.00027 68 2S -0.00023 0.00022 0.00040 -0.00027 0.00121 69 2PX 0.00007 -0.00001 -0.00001 -0.00016 -0.00001 70 2PY 0.00005 0.00009 -0.00011 -0.00010 -0.00011 71 2PZ -0.00003 0.00005 0.00005 -0.00010 0.00007 72 3S 0.00389 -0.00119 -0.01094 0.00351 -0.00866 73 3PX 0.00066 -0.00054 -0.00292 0.00155 0.00176 74 3PY 0.00173 -0.00056 -0.00305 0.00032 -0.00245 75 3PZ 0.00151 -0.00088 -0.00368 0.00159 -0.00229 76 4XX -0.00002 0.00004 0.00022 -0.00022 0.00006 77 4YY 0.00003 0.00002 0.00020 -0.00020 0.00028 78 4ZZ -0.00004 0.00007 0.00020 -0.00022 0.00020 79 4XY -0.00002 -0.00002 -0.00016 0.00014 0.00001 80 4XZ 0.00002 -0.00004 0.00003 -0.00001 0.00015 81 4YZ 0.00001 0.00002 -0.00010 0.00007 -0.00005 82 9 H 1S 0.00004 -0.00004 -0.00007 0.00005 0.00024 83 2S 0.00052 -0.00038 -0.00099 0.00049 -0.00009 84 10 C 1S 0.00007 -0.00002 -0.69490 0.70941 -0.00002 85 2S -0.00005 0.00026 -0.03495 0.03510 0.00001 86 2PX 0.00002 -0.00001 0.00001 0.00000 -0.00022 87 2PY 0.00005 -0.00002 0.00030 -0.00042 0.00006 88 2PZ 0.00000 0.00001 -0.00004 0.00004 -0.00005 89 3S 0.00059 -0.00184 0.01271 -0.00846 -0.00035 90 3PX 0.00065 -0.00065 -0.00143 0.00102 -0.00032 91 3PY -0.00533 0.00405 0.00994 -0.00506 0.00220 92 3PZ -0.00052 0.00018 0.00112 -0.00039 0.00033 93 4XX 0.00008 -0.00005 0.00632 -0.00662 0.00015 94 4YY 0.00070 -0.00067 0.00549 -0.00588 0.00004 95 4ZZ 0.00010 -0.00006 0.00629 -0.00661 0.00004 96 4XY -0.00009 0.00009 0.00014 -0.00014 -0.00003 97 4XZ -0.00006 0.00001 0.00002 0.00009 0.00000 98 4YZ 0.00005 -0.00005 -0.00008 0.00009 0.00004 99 11 O 1S 0.74208 0.65930 0.00008 -0.00003 0.00009 100 2S 0.01876 0.01685 0.00100 0.00054 0.00039 101 2PX -0.00011 -0.00010 0.00002 0.00002 -0.00001 102 2PY -0.00082 -0.00073 0.00005 0.00003 -0.00004 103 2PZ 0.00007 0.00006 -0.00002 -0.00001 -0.00001 104 3S 0.01330 0.01048 -0.00713 -0.00377 -0.00251 105 3PX -0.00027 -0.00017 0.00024 0.00012 0.00013 106 3PY -0.00190 -0.00138 0.00242 0.00171 0.00064 107 3PZ 0.00017 0.00015 -0.00014 -0.00015 -0.00004 108 4XX -0.00635 -0.00552 0.00069 0.00040 0.00022 109 4YY -0.00589 -0.00516 0.00009 -0.00010 0.00021 110 4ZZ -0.00636 -0.00552 0.00069 0.00040 0.00026 111 4XY 0.00008 0.00006 -0.00007 -0.00006 -0.00003 112 4XZ -0.00002 0.00000 -0.00004 -0.00005 0.00001 113 4YZ -0.00005 -0.00005 0.00006 0.00006 0.00001 114 12 O 1S -0.65925 0.74212 -0.00008 -0.00002 -0.00009 115 2S -0.01665 0.01895 -0.00099 0.00056 -0.00039 116 2PX 0.00010 -0.00011 -0.00002 0.00002 0.00001 117 2PY -0.00073 0.00082 0.00005 -0.00003 -0.00004 118 2PZ -0.00007 0.00007 0.00002 -0.00001 0.00001 119 3S -0.01197 0.01197 0.00705 -0.00392 0.00251 120 3PX 0.00025 -0.00020 -0.00024 0.00012 -0.00013 121 3PY -0.00172 0.00160 0.00238 -0.00176 0.00064 122 3PZ -0.00015 0.00017 0.00014 -0.00016 0.00004 123 4XX 0.00566 -0.00623 -0.00068 0.00041 -0.00022 124 4YY 0.00524 -0.00581 -0.00009 -0.00010 -0.00021 125 4ZZ 0.00567 -0.00623 -0.00069 0.00041 -0.00026 126 4XY 0.00007 -0.00007 -0.00007 0.00006 -0.00003 127 4XZ 0.00002 -0.00001 0.00004 -0.00005 -0.00001 128 4YZ -0.00004 0.00005 0.00006 -0.00007 0.00001 129 13 C 1S 0.00003 -0.00003 0.00005 0.00000 -0.70190 130 2S 0.00015 -0.00012 -0.00009 0.00011 -0.03639 131 2PX 0.00000 -0.00003 0.00015 -0.00008 -0.00022 132 2PY 0.00000 -0.00002 -0.00001 0.00008 -0.00053 133 2PZ 0.00000 -0.00001 0.00006 0.00001 0.00017 134 3S -0.00098 0.00075 0.00180 -0.00129 0.01955 135 3PX -0.00029 0.00017 0.00013 0.00025 0.00184 136 3PY -0.00031 0.00035 0.00116 -0.00128 0.00607 137 3PZ -0.00028 0.00012 0.00073 -0.00042 0.00147 138 4XX 0.00001 -0.00003 0.00010 0.00001 0.00609 139 4YY 0.00004 -0.00005 0.00007 -0.00004 0.00606 140 4ZZ 0.00004 -0.00004 0.00007 -0.00003 0.00598 141 4XY -0.00002 0.00000 0.00003 0.00002 0.00007 142 4XZ 0.00001 0.00001 0.00001 -0.00003 -0.00005 143 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00008 144 14 C 1S -0.00001 0.00000 0.00018 -0.00009 -0.00958 145 2S -0.00007 0.00002 0.00044 -0.00018 -0.00015 146 2PX 0.00001 -0.00002 0.00011 -0.00009 -0.00010 147 2PY 0.00000 0.00003 -0.00005 0.00001 -0.00009 148 2PZ -0.00001 0.00003 -0.00008 0.00001 -0.00007 149 3S 0.00106 -0.00031 -0.00415 0.00123 -0.00978 150 3PX -0.00009 0.00005 -0.00013 0.00004 0.00114 151 3PY 0.00022 -0.00007 -0.00102 -0.00005 -0.00139 152 3PZ -0.00044 0.00018 0.00173 -0.00058 0.00466 153 4XX -0.00002 -0.00001 0.00021 -0.00008 0.00020 154 4YY 0.00001 -0.00001 0.00016 -0.00009 0.00026 155 4ZZ 0.00000 -0.00002 0.00009 -0.00002 0.00032 156 4XY 0.00000 0.00000 -0.00003 -0.00003 0.00006 157 4XZ -0.00001 0.00000 -0.00002 0.00002 0.00010 158 4YZ 0.00000 0.00001 0.00002 0.00000 0.00006 159 15 C 1S 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3PX -0.00126 0.00000 0.00000 0.10379 0.00000 204 3PY -0.01209 0.00000 0.00000 0.00000 0.09978 205 3PZ -0.00086 0.00000 0.00000 0.00000 0.00000 206 4XX -0.00003 -0.00137 -0.00114 0.00000 0.00000 207 4YY 0.00040 -0.00112 -0.00570 0.00000 0.00000 208 4ZZ -0.00010 -0.00146 0.00043 0.00000 0.00000 209 4XY -0.00008 0.00000 0.00000 0.00000 0.00000 210 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 211 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00014 -0.00182 0.02934 0.00038 0.00000 213 2S -0.00085 -0.00076 0.01040 0.00020 0.00000 214 23 H 1S -0.00001 -0.00160 0.02653 0.08877 0.00000 215 2S 0.00013 -0.00024 0.00612 0.05498 0.00000 201 202 203 204 205 201 2PZ 0.41347 202 3S 0.00000 0.32791 203 3PX 0.00000 0.00000 0.09215 204 3PY 0.00000 0.00000 0.00000 0.08713 205 3PZ 0.10177 0.00000 0.00000 0.00000 0.08815 206 4XX 0.00000 -0.00146 0.00000 0.00000 0.00000 207 4YY 0.00000 -0.00439 0.00000 0.00000 0.00000 208 4ZZ 0.00000 0.00170 0.00000 0.00000 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S 0.09846 0.03831 0.00029 0.00000 0.05906 213 2S 0.05911 0.01741 0.00041 0.00000 0.05018 214 23 H 1S 0.00660 0.03149 0.05938 0.00000 0.00417 215 2S 0.00384 -0.00237 0.05479 0.00000 0.00389 206 207 208 209 210 206 4XX 0.00181 207 4YY -0.00010 0.00134 208 4ZZ -0.00027 -0.00017 0.00194 209 4XY 0.00000 0.00000 0.00000 0.00090 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00094 -0.00101 0.00743 0.00000 0.00002 213 2S -0.00270 -0.00218 0.00652 0.00000 0.00000 214 23 H 1S 0.00642 -0.00090 -0.00086 0.00000 0.00122 215 2S 0.00599 -0.00194 -0.00228 0.00000 0.00026 211 212 213 214 215 211 4YZ 0.00093 212 22 H 1S 0.00000 0.21453 213 2S 0.00000 0.10531 0.14145 214 23 H 1S 0.00000 -0.00045 -0.00663 0.21008 215 2S 0.00000 -0.00674 -0.01761 0.10344 0.14021 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71655 3 2PX 0.62442 4 2PY 0.78442 5 2PZ 0.64986 6 3S 0.56622 7 3PX 0.33327 8 3PY 0.17895 9 3PZ 0.31250 10 4XX -0.01214 11 4YY 0.00405 12 4ZZ -0.00796 13 4XY 0.00933 14 4XZ 0.00495 15 4YZ 0.01073 16 2 H 1S 0.52756 17 2S 0.31305 18 3 C 1S 1.99200 19 2S 0.71655 20 2PX 0.62442 21 2PY 0.78442 22 2PZ 0.64986 23 3S 0.56622 24 3PX 0.33327 25 3PY 0.17895 26 3PZ 0.31250 27 4XX -0.01214 28 4YY 0.00405 29 4ZZ -0.00796 30 4XY 0.00933 31 4XZ 0.00495 32 4YZ 0.01073 33 4 H 1S 0.52756 34 2S 0.31305 35 5 C 1S 1.99236 36 2S 0.72875 37 2PX 0.61526 38 2PY 0.73578 39 2PZ 0.62335 40 3S 0.38550 41 3PX 0.18927 42 3PY 0.02557 43 3PZ 0.19158 44 4XX -0.01461 45 4YY 0.01115 46 4ZZ -0.01501 47 4XY 0.02782 48 4XZ 0.00550 49 4YZ 0.02903 50 6 C 1S 1.99265 51 2S 0.69839 52 2PX 0.62189 53 2PY 0.75043 54 2PZ 0.67904 55 3S 0.61000 56 3PX 0.34937 57 3PY 0.19043 58 3PZ 0.32533 59 4XX -0.01394 60 4YY 0.00199 61 4ZZ -0.00315 62 4XY 0.00813 63 4XZ 0.00515 64 4YZ 0.01023 65 7 H 1S 0.52751 66 2S 0.30777 67 8 C 1S 1.99265 68 2S 0.69839 69 2PX 0.62189 70 2PY 0.75043 71 2PZ 0.67904 72 3S 0.61000 73 3PX 0.34937 74 3PY 0.19043 75 3PZ 0.32533 76 4XX -0.01394 77 4YY 0.00199 78 4ZZ -0.00315 79 4XY 0.00813 80 4XZ 0.00515 81 4YZ 0.01023 82 9 H 1S 0.52751 83 2S 0.30777 84 10 C 1S 1.99236 85 2S 0.72875 86 2PX 0.61526 87 2PY 0.73578 88 2PZ 0.62335 89 3S 0.38550 90 3PX 0.18927 91 3PY 0.02557 92 3PZ 0.19158 93 4XX -0.01461 94 4YY 0.01115 95 4ZZ -0.01501 96 4XY 0.02782 97 4XZ 0.00550 98 4YZ 0.02903 99 11 O 1S 1.99242 100 2S 0.90551 101 2PX 0.96435 102 2PY 0.91600 103 2PZ 0.98051 104 3S 1.06347 105 3PX 0.61538 106 3PY 0.44693 107 3PZ 0.62244 108 4XX -0.01269 109 4YY -0.00044 110 4ZZ -0.01312 111 4XY 0.00848 112 4XZ 0.00037 113 4YZ 0.00830 114 12 O 1S 1.99242 115 2S 0.90551 116 2PX 0.96435 117 2PY 0.91600 118 2PZ 0.98051 119 3S 1.06347 120 3PX 0.61538 121 3PY 0.44693 122 3PZ 0.62244 123 4XX -0.01269 124 4YY -0.00044 125 4ZZ -0.01312 126 4XY 0.00848 127 4XZ 0.00037 128 4YZ 0.00830 129 13 C 1S 1.99271 130 2S 0.71001 131 2PX 0.54597 132 2PY 0.74831 133 2PZ 0.71116 134 3S 0.61536 135 3PX 0.33511 136 3PY 0.22953 137 3PZ 0.24789 138 4XX -0.01841 139 4YY 0.01452 140 4ZZ -0.00571 141 4XY 0.00494 142 4XZ 0.00606 143 4YZ 0.00899 144 14 C 1S 1.99201 145 2S 0.71237 146 2PX 0.58844 147 2PY 0.75286 148 2PZ 0.72758 149 3S 0.51855 150 3PX 0.39831 151 3PY 0.20190 152 3PZ 0.19125 153 4XX -0.02110 154 4YY 0.00270 155 4ZZ 0.00506 156 4XY 0.00594 157 4XZ 0.00490 158 4YZ 0.01261 159 15 C 1S 1.99201 160 2S 0.71237 161 2PX 0.58844 162 2PY 0.75286 163 2PZ 0.72758 164 3S 0.51855 165 3PX 0.39831 166 3PY 0.20190 167 3PZ 0.19125 168 4XX -0.02110 169 4YY 0.00270 170 4ZZ 0.00506 171 4XY 0.00594 172 4XZ 0.00490 173 4YZ 0.01261 174 16 C 1S 1.99271 175 2S 0.71001 176 2PX 0.54597 177 2PY 0.74831 178 2PZ 0.71116 179 3S 0.61536 180 3PX 0.33511 181 3PY 0.22953 182 3PZ 0.24789 183 4XX -0.01841 184 4YY 0.01452 185 4ZZ -0.00571 186 4XY 0.00494 187 4XZ 0.00606 188 4YZ 0.00899 189 17 H 1S 0.52721 190 2S 0.30806 191 18 H 1S 0.52868 192 2S 0.32008 193 19 H 1S 0.52868 194 2S 0.32008 195 20 H 1S 0.52721 196 2S 0.30806 197 21 C 1S 1.99219 198 2S 0.68736 199 2PX 0.70947 200 2PY 0.67630 201 2PZ 0.73161 202 3S 0.59368 203 3PX 0.30498 204 3PY 0.25590 205 3PZ 0.31517 206 4XX 0.00525 207 4YY -0.00779 208 4ZZ 0.01084 209 4XY 0.00793 210 4XZ 0.00477 211 4YZ 0.00798 212 22 H 1S 0.52976 213 2S 0.31096 214 23 H 1S 0.51761 215 2S 0.30193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250492 0.341332 0.418629 -0.035023 -0.013093 -0.001273 2 H 0.341332 0.561665 -0.035023 -0.006952 0.003231 -0.000725 3 C 0.418629 -0.035023 5.250493 0.341332 0.370909 -0.112898 4 H -0.035023 -0.006952 0.341332 0.561665 -0.031799 0.007115 5 C -0.013093 0.003231 0.370909 -0.031799 4.384216 0.353401 6 C -0.001273 -0.000725 -0.112898 0.007115 0.353401 5.440537 7 H -0.000511 0.000017 0.006578 -0.000159 -0.027287 0.343348 8 C -0.112898 0.007115 -0.001274 -0.000725 -0.005437 0.298381 9 H 0.006578 -0.000159 -0.000511 0.000017 0.002153 -0.033389 10 C 0.370909 -0.031799 -0.013093 0.003231 -0.016945 -0.005437 11 O 0.005855 -0.000069 -0.067772 0.001997 0.521194 -0.072884 12 O -0.067772 0.001997 0.005855 -0.000069 -0.000098 0.005149 13 C -0.001227 -0.000037 -0.001294 0.000009 -0.000585 -0.030004 14 C 0.004816 -0.000106 0.000804 0.000056 -0.001259 -0.028236 15 C 0.000805 0.000056 0.004816 -0.000106 -0.005183 -0.002853 16 C -0.001294 0.000009 -0.001227 -0.000037 -0.003648 0.104988 17 H 0.000093 -0.000002 -0.000030 0.000000 -0.000005 0.001992 18 H 0.000540 0.000064 0.000129 -0.000001 -0.000054 -0.000308 19 H 0.000129 -0.000001 0.000540 0.000064 0.000956 -0.000038 20 H -0.000030 0.000000 0.000093 -0.000002 -0.001178 -0.014861 21 C 0.000121 0.000000 0.000121 0.000000 0.001508 -0.026552 22 H -0.000006 0.000000 -0.000006 0.000000 0.000334 -0.002932 23 H -0.000002 0.000000 -0.000002 0.000000 -0.000029 0.003419 7 8 9 10 11 12 1 C -0.000511 -0.112898 0.006578 0.370909 0.005855 -0.067772 2 H 0.000017 0.007115 -0.000159 -0.031799 -0.000069 0.001997 3 C 0.006578 -0.001274 -0.000511 -0.013093 -0.067772 0.005855 4 H -0.000159 -0.000725 0.000017 0.003231 0.001997 -0.000069 5 C -0.027287 -0.005437 0.002153 -0.016945 0.521194 -0.000098 6 C 0.343348 0.298381 -0.033389 -0.005437 -0.072884 0.005149 7 H 0.557402 -0.033389 -0.006739 0.002153 0.002396 -0.000055 8 C -0.033389 5.440535 0.343348 0.353402 0.005149 -0.072884 9 H -0.006739 0.343348 0.557402 -0.027287 -0.000055 0.002396 10 C 0.002153 0.353402 -0.027287 4.384215 -0.000098 0.521194 11 O 0.002396 0.005149 -0.000055 -0.000098 8.104010 0.000000 12 O -0.000055 -0.072884 0.002396 0.521194 0.000000 8.104010 13 C 0.000560 0.104989 -0.008524 -0.003648 -0.000009 -0.003073 14 C 0.000592 -0.002852 0.000742 -0.005183 0.000091 -0.001457 15 C 0.000742 -0.028236 0.000592 -0.001259 -0.001457 0.000091 16 C -0.008524 -0.030005 0.000560 -0.000585 -0.003074 -0.000009 17 H -0.000070 -0.014861 -0.000165 -0.001178 0.000000 0.002478 18 H 0.000005 -0.000038 -0.000049 0.000956 0.000000 0.000040 19 H -0.000049 -0.000308 0.000005 -0.000054 0.000040 0.000000 20 H -0.000165 0.001992 -0.000070 -0.000005 0.002478 0.000000 21 C -0.003129 -0.026552 -0.003129 0.001508 0.000126 0.000126 22 H 0.001509 -0.002933 0.001509 0.000334 0.000000 0.000000 23 H 0.000053 0.003419 0.000053 -0.000029 -0.000001 -0.000001 13 14 15 16 17 18 1 C -0.001227 0.004816 0.000805 -0.001294 0.000093 0.000540 2 H -0.000037 -0.000106 0.000056 0.000009 -0.000002 0.000064 3 C -0.001294 0.000804 0.004816 -0.001227 -0.000030 0.000129 4 H 0.000009 0.000056 -0.000106 -0.000037 0.000000 -0.000001 5 C -0.000585 -0.001259 -0.005183 -0.003648 -0.000005 -0.000054 6 C -0.030004 -0.028236 -0.002853 0.104988 0.001992 -0.000308 7 H 0.000560 0.000592 0.000742 -0.008524 -0.000070 0.000005 8 C 0.104989 -0.002852 -0.028236 -0.030005 -0.014861 -0.000038 9 H -0.008524 0.000742 0.000592 0.000560 -0.000165 -0.000049 10 C -0.003648 -0.005183 -0.001259 -0.000585 -0.001178 0.000956 11 O -0.000009 0.000091 -0.001457 -0.003074 0.000000 0.000000 12 O -0.003073 -0.001457 0.000091 -0.000009 0.002478 0.000040 13 C 5.066762 0.518832 -0.052842 -0.072732 0.366381 -0.049442 14 C 0.518832 4.903748 0.529001 -0.052842 -0.039634 0.370581 15 C -0.052842 0.529001 4.903748 0.518832 0.007082 -0.046843 16 C -0.072732 -0.052842 0.518832 5.066764 0.004904 0.006253 17 H 0.366381 -0.039634 0.007082 0.004904 0.552391 -0.003435 18 H -0.049442 0.370581 -0.046843 0.006253 -0.003435 0.567625 19 H 0.006253 -0.046843 0.370581 -0.049442 -0.000109 -0.003208 20 H 0.004904 0.007082 -0.039634 0.366381 -0.000131 -0.000109 21 C 0.361802 -0.067752 -0.067753 0.361802 -0.039364 0.006373 22 H -0.034352 0.005414 0.005414 -0.034352 -0.001140 -0.000115 23 H -0.026297 -0.002228 -0.002228 -0.026297 0.000077 -0.000212 19 20 21 22 23 1 C 0.000129 -0.000030 0.000121 -0.000006 -0.000002 2 H -0.000001 0.000000 0.000000 0.000000 0.000000 3 C 0.000540 0.000093 0.000121 -0.000006 -0.000002 4 H 0.000064 -0.000002 0.000000 0.000000 0.000000 5 C 0.000956 -0.001178 0.001508 0.000334 -0.000029 6 C -0.000038 -0.014861 -0.026552 -0.002932 0.003419 7 H -0.000049 -0.000165 -0.003129 0.001509 0.000053 8 C -0.000308 0.001992 -0.026552 -0.002933 0.003419 9 H 0.000005 -0.000070 -0.003129 0.001509 0.000053 10 C -0.000054 -0.000005 0.001508 0.000334 -0.000029 11 O 0.000040 0.002478 0.000126 0.000000 -0.000001 12 O 0.000000 0.000000 0.000126 0.000000 -0.000001 13 C 0.006253 0.004904 0.361802 -0.034352 -0.026297 14 C -0.046843 0.007082 -0.067752 0.005414 -0.002228 15 C 0.370581 -0.039634 -0.067753 0.005414 -0.002228 16 C -0.049442 0.366381 0.361802 -0.034352 -0.026297 17 H -0.000109 -0.000131 -0.039364 -0.001140 0.000077 18 H -0.003208 -0.000109 0.006373 -0.000115 -0.000212 19 H 0.567625 -0.003435 0.006373 -0.000115 -0.000212 20 H -0.003435 0.552391 -0.039364 -0.001140 0.000077 21 C 0.006373 -0.039364 5.117049 0.368122 0.344235 22 H -0.000115 -0.001140 0.368122 0.566598 -0.031425 23 H -0.000212 0.000077 0.344235 -0.031425 0.557172 Mulliken charges: 1 1 C -0.167170 2 H 0.159389 3 C -0.167171 4 H 0.159389 5 C 0.468700 6 C -0.225939 7 H 0.164724 8 C -0.225938 9 H 0.164724 10 C 0.468699 11 O -0.497917 12 O -0.497917 13 C -0.146424 14 C -0.093365 15 C -0.093364 16 C -0.146425 17 H 0.164723 18 H 0.151246 19 H 0.151246 20 H 0.164724 21 C -0.295670 22 H 0.159277 23 H 0.180460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007782 3 C -0.007782 5 C 0.468700 6 C -0.061215 8 C -0.061215 10 C 0.468699 11 O -0.497917 12 O -0.497917 13 C 0.018299 14 C 0.057881 15 C 0.057882 16 C 0.018299 21 C 0.044068 APT charges: 1 1 C -0.505046 2 H 0.621412 3 C -0.505047 4 H 0.621412 5 C -0.461035 6 C -0.523528 7 H 0.513773 8 C -0.523533 9 H 0.513773 10 C -0.461036 11 O 0.273573 12 O 0.273574 13 C -0.528838 14 C -0.447923 15 C -0.447927 16 C -0.528832 17 H 0.546251 18 H 0.494045 19 H 0.494043 20 H 0.546248 21 C -1.002116 22 H 0.414384 23 H 0.622371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116367 3 C 0.116365 5 C -0.461035 6 C -0.009756 8 C -0.009760 10 C -0.461036 11 O 0.273573 12 O 0.273574 13 C 0.017414 14 C 0.046122 15 C 0.046117 16 C 0.017416 21 C 0.034639 Electronic spatial extent (au): = 1884.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1677 YYY= -0.0005 ZZZ= -0.9498 XYY= -31.0558 XXY= 0.0004 XXZ= 1.2948 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9889 YYYY= -1090.7891 ZZZZ= -386.0637 XXXY= 0.0005 XXXZ= 34.4032 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= 7.6174 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9333 YYZZ= -210.5964 XXYZ= -0.0001 YYXZ= 16.1757 ZZXY= -0.0001 N-N= 7.762867806374D+02 E-N=-2.891328937895D+03 KE= 5.702170002070D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132687 29.025293 2 O -19.132684 29.027014 3 O -10.274830 15.888066 4 O -10.274820 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577953 19 O -0.728819 1.512708 20 O -0.727858 1.554114 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660284 29 O -0.467586 1.060921 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128803 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400059 1.633189 36 O -0.395699 1.353826 37 O -0.393202 1.495937 38 O -0.390813 1.748589 39 O -0.378756 1.566619 40 O -0.372115 1.423883 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592617 44 O -0.254001 1.804171 45 O -0.251416 1.980387 46 O -0.241144 2.008771 47 V -0.090796 1.805110 48 V -0.037407 1.483855 49 V -0.021621 1.392540 50 V 0.040898 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294266 57 V 0.150975 1.218454 58 V 0.151360 1.184666 59 V 0.159623 1.496464 60 V 0.173768 1.333280 61 V 0.174876 1.295632 62 V 0.196985 1.530975 63 V 0.198690 1.664814 64 V 0.206719 1.324329 65 V 0.219136 1.582709 66 V 0.252732 1.680445 67 V 0.269476 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935738 70 V 0.335721 1.539320 71 V 0.345348 2.189861 72 V 0.361944 2.304300 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610005 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069202 81 V 0.544285 1.932926 82 V 0.547859 2.193095 83 V 0.561385 2.009000 84 V 0.566987 2.075029 85 V 0.584462 2.038063 86 V 0.602193 2.223715 87 V 0.617948 2.577736 88 V 0.624377 2.120977 89 V 0.649024 2.522773 90 V 0.656911 2.583016 91 V 0.664585 3.131464 92 V 0.675697 2.673753 93 V 0.692453 2.480181 94 V 0.724763 2.442884 95 V 0.728627 2.462212 96 V 0.745670 2.505155 97 V 0.750020 2.587636 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815426 2.547663 102 V 0.821304 2.825084 103 V 0.826042 2.567084 104 V 0.826845 2.690115 105 V 0.839276 2.810818 106 V 0.842469 2.799254 107 V 0.865706 2.481240 108 V 0.873004 2.677263 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539045 113 V 0.928624 2.452585 114 V 0.949060 2.710453 115 V 0.958531 2.419580 116 V 0.968060 2.616391 117 V 0.992044 2.807892 118 V 1.015221 2.381596 119 V 1.046394 3.018593 120 V 1.057888 2.983837 121 V 1.069808 2.755982 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334646 125 V 1.181473 2.455759 126 V 1.209170 2.415011 127 V 1.223885 2.486013 128 V 1.233204 2.544753 129 V 1.274250 2.459924 130 V 1.283297 2.411001 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603383 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714487 140 V 1.522515 2.877140 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640415 2.861978 145 V 1.652418 2.945705 146 V 1.701768 3.250550 147 V 1.771292 2.839884 148 V 1.775275 3.043565 149 V 1.794619 3.108312 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289834 153 V 1.859490 3.252025 154 V 1.890062 3.198340 155 V 1.902547 3.164890 156 V 1.910443 3.312275 157 V 1.919812 3.029874 158 V 1.925173 3.385682 159 V 1.942458 3.435197 160 V 1.983066 3.607423 161 V 1.985866 3.369965 162 V 2.024510 3.655176 163 V 2.042208 3.471546 164 V 2.052205 3.533031 165 V 2.082742 3.426873 166 V 2.098585 3.496932 167 V 2.105075 3.475089 168 V 2.114880 3.611827 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204498 3.613989 172 V 2.217570 3.544399 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648777 176 V 2.307532 3.794208 177 V 2.320142 3.783193 178 V 2.344101 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736083 181 V 2.452217 4.004577 182 V 2.471261 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088744 185 V 2.579768 4.024917 186 V 2.597398 3.867443 187 V 2.628700 4.144968 188 V 2.628834 4.574866 189 V 2.634120 4.187870 190 V 2.655790 4.452509 191 V 2.668949 4.212014 192 V 2.680993 4.189326 193 V 2.711678 4.496284 194 V 2.763696 4.538814 195 V 2.832340 4.520263 196 V 2.911431 4.763392 197 V 2.955408 4.473327 198 V 2.969664 4.701173 199 V 2.979063 4.939988 200 V 3.016214 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993183 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354094 10.443004 210 V 4.365538 10.632067 211 V 4.524756 10.466126 212 V 4.544554 10.816245 213 V 4.638157 10.713852 214 V 4.662114 11.232237 215 V 4.945224 11.803387 Total kinetic energy from orbitals= 5.702170002070D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.511 -0.001 294.695 -10.929 0.000 172.800 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 0.000002859 0.000002927 0.000001964 2 1 0.000000146 -0.000000422 0.000001145 3 6 0.000002694 -0.000003470 0.000002126 4 1 0.000000512 0.000000729 0.000000826 5 6 -0.000000410 0.000001770 0.000002645 6 6 0.000005911 -0.000010150 0.000009749 7 1 -0.000001119 0.000000231 -0.000000333 8 6 0.000005897 0.000010468 0.000008494 9 1 -0.000000892 -0.000000332 0.000000509 10 6 0.000000117 -0.000001671 0.000002766 11 8 -0.000001036 -0.000000125 0.000001421 12 8 -0.000001084 0.000000197 0.000001316 13 6 0.000000167 -0.000006548 -0.000014758 14 6 -0.000007276 -0.000004704 -0.000005661 15 6 -0.000006843 0.000004779 -0.000004070 16 6 0.000000130 0.000005651 -0.000016153 17 1 0.000000419 0.000001140 0.000003696 18 1 -0.000001218 0.000000237 0.000000424 19 1 -0.000001031 0.000000024 0.000000110 20 1 0.000000612 -0.000000688 0.000004073 21 6 0.000002671 -0.000000041 0.000000968 22 1 -0.000000944 -0.000000039 -0.000000866 23 1 -0.000000282 0.000000038 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016153 RMS 0.000004371 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013325 RMS 0.000003007 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 --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R13 R10 D23 D19 D80 1 -0.57025 -0.57024 -0.14771 0.14771 -0.14535 D61 D16 D40 R9 D82 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 RFO step: Lambda0=6.688826808D-09 Lambda=-1.65840089D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012388 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R3 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R4 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R5 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R6 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R7 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 2.66467 0.00001 0.00000 -0.00003 -0.00003 2.66464 R10 4.16606 -0.00001 0.00000 0.00023 0.00023 4.16628 R11 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R12 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R13 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R16 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R19 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R20 2.65628 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R23 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R24 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R25 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A1 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A2 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A3 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A4 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A5 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A6 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A7 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A8 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A10 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A11 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A12 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A13 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A14 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A15 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A16 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A17 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A18 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A19 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A20 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A21 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A24 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A25 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A26 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A27 1.55569 0.00001 0.00000 0.00004 0.00004 1.55572 A28 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A29 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A30 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A31 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A32 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A33 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A34 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A35 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A36 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A37 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A38 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A39 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A40 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A41 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A42 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A43 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A44 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A45 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A46 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A47 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A48 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D3 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D6 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D7 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D8 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D9 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D10 -2.95591 0.00000 0.00000 0.00001 0.00001 -2.95590 D11 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D12 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D13 -2.86524 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D14 -0.17607 0.00000 0.00000 0.00000 0.00000 -0.17608 D15 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D16 0.26902 0.00000 0.00000 -0.00012 -0.00012 0.26890 D17 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D18 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D19 -2.66304 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.66305 0.00000 0.00000 0.00012 0.00012 2.66317 D24 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D25 1.72463 0.00000 0.00000 -0.00004 -0.00004 1.72460 D26 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D29 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D30 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D31 -2.99113 0.00000 0.00000 0.00006 0.00006 -2.99107 D32 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D33 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D34 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D35 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D36 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D37 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D38 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D39 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D40 -0.26903 0.00000 0.00000 0.00013 0.00013 -0.26890 D41 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D42 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D43 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18017 D44 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D45 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D46 2.99114 0.00000 0.00000 -0.00007 -0.00007 2.99107 D47 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D48 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D49 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D50 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D51 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D52 1.27541 0.00001 0.00000 0.00009 0.00009 1.27550 D53 -1.73696 0.00000 0.00000 0.00011 0.00011 -1.73686 D54 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D55 0.23934 0.00000 0.00000 -0.00002 -0.00002 0.23933 D56 -0.34080 0.00000 0.00000 0.00010 0.00010 -0.34071 D57 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D60 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D61 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D62 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D63 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D64 -3.07871 0.00000 0.00000 -0.00003 -0.00003 -3.07874 D65 -0.88922 0.00000 0.00000 -0.00001 -0.00001 -0.88923 D66 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23147 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D69 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27542 -0.00001 0.00000 -0.00008 -0.00008 -1.27550 D72 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D73 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D74 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D75 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D76 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D77 1.26847 -0.00001 0.00000 -0.00004 -0.00004 1.26844 D78 -0.92102 -0.00001 0.00000 -0.00006 -0.00006 -0.92108 D79 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D80 -0.51167 0.00000 0.00000 0.00014 0.00014 -0.51153 D81 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D82 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D83 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D84 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D85 -1.23149 0.00000 0.00000 0.00003 0.00003 -1.23147 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.947590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4803 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0862 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2046 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4803 -DE/DX = 0.0 ! ! R13 R(8,13) 2.2046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5122 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4056 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0847 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5122 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0914 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2792 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6616 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.9823 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.2792 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9823 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.6616 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.5079 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.7135 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.7772 -DE/DX = 0.0 ! ! A10 A(5,6,7) 114.0367 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.7027 -DE/DX = 0.0 ! ! A12 A(5,6,16) 99.4672 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.8869 -DE/DX = 0.0 ! ! A14 A(7,6,16) 91.6328 -DE/DX = 0.0 ! ! A15 A(8,6,16) 101.761 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.8867 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.7027 -DE/DX = 0.0 ! ! A18 A(6,8,13) 101.7609 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.0366 -DE/DX = 0.0 ! ! A20 A(9,8,13) 91.6331 -DE/DX = 0.0 ! ! A21 A(10,8,13) 99.4675 -DE/DX = 0.0 ! ! A22 A(1,10,8) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.7135 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.7772 -DE/DX = 0.0 ! ! A25 A(8,13,14) 101.7445 -DE/DX = 0.0 ! ! A26 A(8,13,17) 101.8638 -DE/DX = 0.0 ! ! A27 A(8,13,21) 89.1342 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.1176 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4775 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.7412 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.8766 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1738 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4945 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.8766 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4945 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1738 -DE/DX = 0.0 ! ! A37 A(6,16,15) 101.7446 -DE/DX = 0.0 ! ! A38 A(6,16,20) 101.8633 -DE/DX = 0.0 ! ! A39 A(6,16,21) 89.1344 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.1177 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4775 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.7412 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.5309 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.1379 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.3244 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.138 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.3244 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.8709 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6696 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -176.6696 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 172.8955 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -7.5154 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -10.2281 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 169.3611 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 10.228 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -169.3611 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -172.8956 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 7.5153 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -164.1659 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -10.0883 -DE/DX = 0.0 ! ! D15 D(3,5,6,16) 99.7492 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 15.4139 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 169.4915 -DE/DX = 0.0 ! ! D18 D(11,5,6,16) -80.6709 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -152.5812 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) -0.0001 -DE/DX = 0.0 ! ! D21 D(5,6,8,13) 108.6046 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0004 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 152.5815 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -98.8138 -DE/DX = 0.0 ! ! D25 D(16,6,8,9) 98.8143 -DE/DX = 0.0 ! ! D26 D(16,6,8,10) -108.6046 -DE/DX = 0.0 ! ! D27 D(16,6,8,13) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,16,15) -56.6794 -DE/DX = 0.0 ! ! D29 D(5,6,16,20) 72.3017 -DE/DX = 0.0 ! ! D30 D(5,6,16,21) -163.3337 -DE/DX = 0.0 ! ! D31 D(7,6,16,15) -171.3793 -DE/DX = 0.0 ! ! D32 D(7,6,16,20) -42.3982 -DE/DX = 0.0 ! ! D33 D(7,6,16,21) 81.9664 -DE/DX = 0.0 ! ! D34 D(8,6,16,15) 67.6155 -DE/DX = 0.0 ! ! D35 D(8,6,16,20) -163.4034 -DE/DX = 0.0 ! ! D36 D(8,6,16,21) -39.0388 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 10.0885 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -169.4914 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 164.1656 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -15.4143 -DE/DX = 0.0 ! ! D41 D(13,8,10,1) -99.749 -DE/DX = 0.0 ! ! D42 D(13,8,10,12) 80.6711 -DE/DX = 0.0 ! ! D43 D(6,8,13,14) -67.6155 -DE/DX = 0.0 ! ! D44 D(6,8,13,17) 163.4033 -DE/DX = 0.0 ! ! D45 D(6,8,13,21) 39.0387 -DE/DX = 0.0 ! ! D46 D(9,8,13,14) 171.3794 -DE/DX = 0.0 ! ! D47 D(9,8,13,17) 42.3982 -DE/DX = 0.0 ! ! D48 D(9,8,13,21) -81.9664 -DE/DX = 0.0 ! ! D49 D(10,8,13,14) 56.6794 -DE/DX = 0.0 ! ! D50 D(10,8,13,17) -72.3018 -DE/DX = 0.0 ! ! D51 D(10,8,13,21) 163.3336 -DE/DX = 0.0 ! ! D52 D(8,13,14,15) 73.0755 -DE/DX = 0.0 ! ! D53 D(8,13,14,18) -99.5206 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -173.6904 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.7134 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.5266 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 167.8772 -DE/DX = 0.0 ! ! D58 D(8,13,21,16) -72.6778 -DE/DX = 0.0 ! ! D59 D(8,13,21,22) 52.7709 -DE/DX = 0.0 ! ! D60 D(8,13,21,23) 174.2785 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 29.3168 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.7656 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.7269 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -176.3971 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -50.9484 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 70.5592 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.5666 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.5668 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,6) -73.0761 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 173.6905 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.5263 -DE/DX = 0.0 ! ! D74 D(19,15,16,6) 99.5203 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.7132 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -167.8773 -DE/DX = 0.0 ! ! D77 D(6,16,21,13) 72.678 -DE/DX = 0.0 ! ! D78 D(6,16,21,22) -52.7707 -DE/DX = 0.0 ! ! D79 D(6,16,21,23) -174.2783 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -29.3167 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.7655 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.727 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 176.3968 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 50.9481 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -70.5595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 C 1.344949 2.133827 0.000000 4 H 2.133828 2.506335 1.087349 0.000000 5 C 2.478956 3.481757 1.488501 2.190840 0.000000 6 C 2.875829 3.961205 2.524659 3.486692 1.480325 7 H 3.917424 5.002158 3.463215 4.332947 2.163568 8 C 2.524659 3.486691 2.875828 3.961206 2.512220 9 H 3.463215 4.332946 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481757 2.921738 11 O 3.574435 4.484202 2.363880 2.590731 1.227281 12 O 2.363879 2.590730 3.574434 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342947 3.947918 3.613476 4.369559 3.658198 15 C 3.613471 4.369555 3.342938 3.947910 3.048624 16 C 4.108002 5.059139 3.710857 4.450648 2.850461 17 H 4.183373 4.783263 4.838081 5.821196 4.720395 18 H 3.351431 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351416 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783249 3.074252 21 C 4.562072 5.475965 4.562071 5.475964 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364445 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086184 0.000000 8 C 1.410080 2.166677 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512220 3.458843 1.480325 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454164 2.204590 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984214 3.658196 16 C 2.204582 2.485244 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649523 2.578340 3.074273 18 H 3.996514 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272318 20 H 2.649508 2.578317 3.634881 4.194512 4.720387 21 C 2.654451 2.811067 2.654453 2.811075 3.811823 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714743 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867570 2.308797 2.281762 1.405645 17 H 5.798832 3.186518 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084428 2.212684 19 H 3.679404 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363891 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299394 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215406 4.322453 2.658547 0.000000 20 H 1.084681 4.391564 4.322453 2.647342 0.000000 21 C 1.512167 2.298972 3.383747 3.383748 2.298973 22 H 2.220762 2.719598 4.314925 4.314925 2.719598 23 H 2.133255 2.708997 3.729992 3.729994 2.708999 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773516 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.910101 -0.672464 0.721654 2 1 0 2.531692 -1.253153 1.398966 3 6 0 1.910093 0.672485 0.721654 4 1 0 2.531678 1.253182 1.398966 5 6 0 1.111887 1.460874 -0.256581 6 6 0 0.138813 0.705039 -1.077071 7 1 0 -0.220730 1.246270 -1.947470 8 6 0 0.138821 -0.705041 -1.077070 9 1 0 -0.220711 -1.246275 -1.947473 10 6 0 1.111906 -1.460864 -0.256581 11 8 0 1.273914 2.672471 -0.366122 12 8 0 1.273949 -2.672459 -0.366122 13 6 0 -1.706181 -1.154408 0.042865 14 6 0 -1.376647 -0.699634 1.331442 15 6 0 -1.376647 0.699622 1.331438 16 6 0 -1.706185 1.154389 0.042861 17 1 0 -1.872876 -2.195792 -0.210635 18 1 0 -1.049069 -1.329276 2.151337 19 1 0 -1.049070 1.329271 2.151330 20 1 0 -1.872882 2.195772 -0.210646 21 6 0 -2.385847 -0.000012 -0.658614 22 1 0 -2.330583 -0.000014 -1.748581 23 1 0 -3.451036 -0.000013 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889844 0.6659482 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|MDF14|14-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity int egral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.9 10101,0.672465,0.721654|H,-2.531692,1.253154,1.398966|C,-1.910093,-0.6 72484,0.721654|H,-2.531678,-1.253181,1.398966|C,-1.111887,-1.460874,-0 .256581|C,-0.138813,-0.705039,-1.077071|H,0.22073,-1.24627,-1.94747|C, -0.138821,0.705041,-1.07707|H,0.220711,1.246275,-1.947473|C,-1.111905, 1.460864,-0.256581|O,-1.273915,-2.672471,-0.366122|O,-1.273948,2.67245 9,-0.366122|C,1.706181,1.154407,0.042865|C,1.376647,0.699633,1.331442| C,1.376647,-0.699623,1.331438|C,1.706185,-1.15439,0.042861|H,1.872877, 2.195791,-0.210635|H,1.04907,1.329276,2.151337|H,1.04907,-1.329271,2.1 5133|H,1.872881,-2.195773,-0.210646|C,2.385847,0.000011,-0.658614|H,2. 330583,0.000013,-1.748581|H,3.451036,0.000012,-0.373828||Version=EM64W -G09RevD.01|State=1-A|HF=-575.5291475|RMSD=7.393e-009|RMSF=4.371e-006| Dipole=1.1922948,0.0000019,0.3993145|Polar=0.,0.,0.,0.,0.,0.|Quadrupol e=4.4738001,-10.4281491,5.954349,0.0001044,-3.8371815,-0.0000054|PG=C0 1 [X(C11H10O2)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 16 minutes 23.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 09:04:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\MDF_ex3_endo_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.910101,0.672465,0.721654 H,0,-2.531692,1.253154,1.398966 C,0,-1.910093,-0.672484,0.721654 H,0,-2.531678,-1.253181,1.398966 C,0,-1.111887,-1.460874,-0.256581 C,0,-0.138813,-0.705039,-1.077071 H,0,0.22073,-1.24627,-1.94747 C,0,-0.138821,0.705041,-1.07707 H,0,0.220711,1.246275,-1.947473 C,0,-1.111905,1.460864,-0.256581 O,0,-1.273915,-2.672471,-0.366122 O,0,-1.273948,2.672459,-0.366122 C,0,1.706181,1.154407,0.042865 C,0,1.376647,0.699633,1.331442 C,0,1.376647,-0.699623,1.331438 C,0,1.706185,-1.15439,0.042861 H,0,1.872877,2.195791,-0.210635 H,0,1.04907,1.329276,2.151337 H,0,1.04907,-1.329271,2.15133 H,0,1.872881,-2.195773,-0.210646 C,0,2.385847,0.000011,-0.658614 H,0,2.330583,0.000013,-1.748581 H,0,3.451036,0.000012,-0.373828 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3449 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4885 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4803 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2273 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0862 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4101 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.2046 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4803 calculate D2E/DX2 analytically ! ! R13 R(8,13) 2.2046 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4056 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5122 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0844 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4056 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0844 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0847 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.5122 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0914 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.2792 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.6616 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.9823 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.2792 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9823 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.6616 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.5079 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.7135 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.7772 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 114.0367 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 120.7027 calculate D2E/DX2 analytically ! ! A12 A(5,6,16) 99.4672 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.8869 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 91.6328 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 101.761 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 119.8867 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.7027 calculate D2E/DX2 analytically ! ! A18 A(6,8,13) 101.7609 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.0366 calculate D2E/DX2 analytically ! ! A20 A(9,8,13) 91.6331 calculate D2E/DX2 analytically ! ! A21 A(10,8,13) 99.4675 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 116.5079 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.7135 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.7772 calculate D2E/DX2 analytically ! ! A25 A(8,13,14) 101.7445 calculate D2E/DX2 analytically ! ! A26 A(8,13,17) 101.8638 calculate D2E/DX2 analytically ! ! A27 A(8,13,21) 89.1342 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 124.1176 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 106.4775 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 123.7412 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.8766 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.1738 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4945 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.8766 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4945 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.1738 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 101.7446 calculate D2E/DX2 analytically ! ! A38 A(6,16,20) 101.8633 calculate D2E/DX2 analytically ! ! A39 A(6,16,21) 89.1344 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 124.1177 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 106.4775 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 123.7412 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.5309 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 116.1379 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 116.138 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 108.3244 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.8709 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 176.6696 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -176.6696 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 172.8955 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -7.5154 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -10.2281 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 169.3611 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 10.228 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -169.3611 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -172.8956 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 7.5153 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -164.1659 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -10.0883 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,16) 99.7492 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 15.4139 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 169.4915 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,16) -80.6709 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -152.5812 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,13) 108.6046 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0004 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 152.5815 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,13) -98.8138 calculate D2E/DX2 analytically ! ! D25 D(16,6,8,9) 98.8143 calculate D2E/DX2 analytically ! ! D26 D(16,6,8,10) -108.6046 calculate D2E/DX2 analytically ! ! D27 D(16,6,8,13) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(5,6,16,15) -56.6794 calculate D2E/DX2 analytically ! ! D29 D(5,6,16,20) 72.3017 calculate D2E/DX2 analytically ! ! D30 D(5,6,16,21) -163.3337 calculate D2E/DX2 analytically ! ! D31 D(7,6,16,15) -171.3793 calculate D2E/DX2 analytically ! ! D32 D(7,6,16,20) -42.3982 calculate D2E/DX2 analytically ! ! D33 D(7,6,16,21) 81.9664 calculate D2E/DX2 analytically ! ! D34 D(8,6,16,15) 67.6155 calculate D2E/DX2 analytically ! ! D35 D(8,6,16,20) -163.4034 calculate D2E/DX2 analytically ! ! D36 D(8,6,16,21) -39.0388 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) 10.0885 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) -169.4914 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 164.1656 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -15.4143 calculate D2E/DX2 analytically ! ! D41 D(13,8,10,1) -99.749 calculate D2E/DX2 analytically ! ! D42 D(13,8,10,12) 80.6711 calculate D2E/DX2 analytically ! ! D43 D(6,8,13,14) -67.6155 calculate D2E/DX2 analytically ! ! D44 D(6,8,13,17) 163.4033 calculate D2E/DX2 analytically ! ! D45 D(6,8,13,21) 39.0387 calculate D2E/DX2 analytically ! ! D46 D(9,8,13,14) 171.3794 calculate D2E/DX2 analytically ! ! D47 D(9,8,13,17) 42.3982 calculate D2E/DX2 analytically ! ! D48 D(9,8,13,21) -81.9664 calculate D2E/DX2 analytically ! ! D49 D(10,8,13,14) 56.6794 calculate D2E/DX2 analytically ! ! D50 D(10,8,13,17) -72.3018 calculate D2E/DX2 analytically ! ! D51 D(10,8,13,21) 163.3336 calculate D2E/DX2 analytically ! ! D52 D(8,13,14,15) 73.0755 calculate D2E/DX2 analytically ! ! D53 D(8,13,14,18) -99.5206 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -173.6904 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 13.7134 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -19.5266 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 167.8772 calculate D2E/DX2 analytically ! ! D58 D(8,13,21,16) -72.6778 calculate D2E/DX2 analytically ! ! D59 D(8,13,21,22) 52.7709 calculate D2E/DX2 analytically ! ! D60 D(8,13,21,23) 174.2785 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 29.3168 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 154.7656 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -83.7269 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -176.3971 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -50.9484 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 70.5592 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0002 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -172.5666 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 172.5668 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,6) -73.0761 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 173.6905 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 19.5263 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,6) 99.5203 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -13.7132 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -167.8773 calculate D2E/DX2 analytically ! ! D77 D(6,16,21,13) 72.678 calculate D2E/DX2 analytically ! ! D78 D(6,16,21,22) -52.7707 calculate D2E/DX2 analytically ! ! D79 D(6,16,21,23) -174.2783 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -29.3167 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -154.7655 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 83.727 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 176.3968 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 50.9481 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -70.5595 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 -1.910101 0.672465 0.721654 2 1 0 -2.531692 1.253154 1.398966 3 6 0 -1.910093 -0.672484 0.721654 4 1 0 -2.531678 -1.253181 1.398966 5 6 0 -1.111887 -1.460874 -0.256581 6 6 0 -0.138813 -0.705039 -1.077071 7 1 0 0.220730 -1.246270 -1.947470 8 6 0 -0.138821 0.705041 -1.077070 9 1 0 0.220711 1.246275 -1.947473 10 6 0 -1.111905 1.460864 -0.256581 11 8 0 -1.273915 -2.672471 -0.366122 12 8 0 -1.273948 2.672459 -0.366122 13 6 0 1.706181 1.154407 0.042865 14 6 0 1.376647 0.699633 1.331442 15 6 0 1.376647 -0.699623 1.331438 16 6 0 1.706185 -1.154390 0.042861 17 1 0 1.872877 2.195791 -0.210635 18 1 0 1.049070 1.329276 2.151337 19 1 0 1.049070 -1.329271 2.151330 20 1 0 1.872881 -2.195773 -0.210646 21 6 0 2.385847 0.000011 -0.658614 22 1 0 2.330583 0.000013 -1.748581 23 1 0 3.451036 0.000012 -0.373828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087348 0.000000 3 C 1.344949 2.133827 0.000000 4 H 2.133828 2.506335 1.087349 0.000000 5 C 2.478956 3.481757 1.488501 2.190840 0.000000 6 C 2.875829 3.961205 2.524659 3.486692 1.480325 7 H 3.917424 5.002158 3.463215 4.332947 2.163568 8 C 2.524659 3.486691 2.875828 3.961206 2.512220 9 H 3.463215 4.332946 3.917423 5.002157 3.458842 10 C 1.488500 2.190839 2.478956 3.481757 2.921738 11 O 3.574435 4.484202 2.363880 2.590731 1.227281 12 O 2.363879 2.590730 3.574434 4.484202 4.137959 13 C 3.710865 4.450655 4.108007 5.059144 3.856277 14 C 3.342947 3.947918 3.613476 4.369559 3.658198 15 C 3.613471 4.369555 3.342938 3.947910 3.048624 16 C 4.108002 5.059139 3.710857 4.450648 2.850461 17 H 4.183373 4.783263 4.838081 5.821196 4.720395 18 H 3.351431 3.659742 3.848075 4.478493 4.272323 19 H 3.848066 4.478485 3.351416 3.659726 3.238069 20 H 4.838070 5.821186 4.183358 4.783249 3.074252 21 C 4.562072 5.475965 4.562071 5.475964 3.811818 22 H 4.953550 5.926140 4.953549 5.926139 4.026271 23 H 5.513081 6.364448 5.513079 6.364445 4.792515 6 7 8 9 10 6 C 0.000000 7 H 1.086184 0.000000 8 C 1.410080 2.166677 0.000000 9 H 2.166676 2.492545 1.086185 0.000000 10 C 2.512220 3.458843 1.480325 2.163569 0.000000 11 O 2.380062 2.601668 3.633383 4.482315 4.137959 12 O 3.633383 4.482316 2.380062 2.601668 1.227281 13 C 2.848824 3.454164 2.204590 2.485258 2.850472 14 C 3.173430 3.984212 2.845629 3.519416 3.048636 15 C 2.845622 3.519404 3.173426 3.984214 3.658196 16 C 2.204582 2.485244 2.848820 3.454165 3.856274 17 H 3.634890 4.194517 2.649523 2.578340 3.074273 18 H 3.996514 4.911192 3.496193 4.182501 3.238085 19 H 3.496184 4.182487 3.996508 4.911191 4.272318 20 H 2.649508 2.578317 3.634881 4.194512 4.720387 21 C 2.654451 2.811067 2.654453 2.811075 3.811823 22 H 2.654419 2.458507 2.654420 2.458513 4.026273 23 H 3.725408 3.803215 3.725411 3.803226 4.792522 11 12 13 14 15 11 O 0.000000 12 O 5.344930 0.000000 13 C 4.867570 3.369410 0.000000 14 C 4.612839 3.714757 1.405647 0.000000 15 C 3.714743 4.612841 2.281763 1.399256 0.000000 16 C 3.369397 4.867570 2.308797 2.281762 1.405645 17 H 5.798832 3.186518 1.084680 2.205161 3.317779 18 H 5.267622 3.679423 2.215407 1.084428 2.212684 19 H 3.679404 5.267620 3.323564 2.212685 1.084429 20 H 3.186493 5.798826 3.363891 3.317779 2.205161 21 C 4.541098 4.541104 1.512167 2.338435 2.338435 22 H 4.695292 4.695296 2.220762 3.299394 3.299394 23 H 5.428387 5.428398 2.133256 2.774978 2.774979 16 17 18 19 20 16 C 0.000000 17 H 3.363890 0.000000 18 H 3.323563 2.647342 0.000000 19 H 2.215406 4.322453 2.658547 0.000000 20 H 1.084681 4.391564 4.322453 2.647342 0.000000 21 C 1.512167 2.298972 3.383747 3.383748 2.298973 22 H 2.220762 2.719598 4.314925 4.314925 2.719598 23 H 2.133255 2.708997 3.729992 3.729994 2.708999 21 22 23 21 C 0.000000 22 H 1.091367 0.000000 23 H 1.102602 1.773516 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.910101 -0.672464 0.721654 2 1 0 2.531692 -1.253153 1.398966 3 6 0 1.910093 0.672485 0.721654 4 1 0 2.531678 1.253182 1.398966 5 6 0 1.111887 1.460874 -0.256581 6 6 0 0.138813 0.705039 -1.077071 7 1 0 -0.220730 1.246270 -1.947470 8 6 0 0.138821 -0.705041 -1.077070 9 1 0 -0.220711 -1.246275 -1.947473 10 6 0 1.111906 -1.460864 -0.256581 11 8 0 1.273914 2.672471 -0.366122 12 8 0 1.273949 -2.672459 -0.366122 13 6 0 -1.706181 -1.154408 0.042865 14 6 0 -1.376647 -0.699634 1.331442 15 6 0 -1.376647 0.699622 1.331438 16 6 0 -1.706185 1.154389 0.042861 17 1 0 -1.872876 -2.195792 -0.210635 18 1 0 -1.049069 -1.329276 2.151337 19 1 0 -1.049070 1.329271 2.151330 20 1 0 -1.872882 2.195772 -0.210646 21 6 0 -2.385847 -0.000012 -0.658614 22 1 0 -2.330583 -0.000014 -1.748581 23 1 0 -3.451036 -0.000013 -0.373828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448457 0.9889844 0.6659482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.609568321274 -1.270773567784 1.363728504863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 3.609568321274 -1.270773567784 1.363728504863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 3.609568321274 -1.270773567784 1.363728504863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.609568321274 -1.270773567784 1.363728504863 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 4.784205442244 -2.368116356199 2.643662691381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 4.784205442244 -2.368116356199 2.643662691381 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 3.609552359692 1.270811704910 1.363728504863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 3.609552359692 1.270811704910 1.363728504863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 3.609552359692 1.270811704910 1.363728504863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 3.609552359692 1.270811704910 1.363728504863 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 4.784177413693 2.368170391058 2.643662691381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 4.784177413693 2.368170391058 2.643662691381 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.101161127459 2.760652390049 -0.484867738740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 2.101161127459 2.760652390049 -0.484867738740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 2.101161127459 2.760652390049 -0.484867738740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.101161127459 2.760652390049 -0.484867738740 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 17 S 6 bf 50 - 50 0.262318234611 1.332330627928 -2.035369133511 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 18 SP 3 bf 51 - 54 0.262318234611 1.332330627928 -2.035369133511 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 19 SP 1 bf 55 - 58 0.262318234611 1.332330627928 -2.035369133511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 20 D 1 bf 59 - 64 0.262318234611 1.332330627928 -2.035369133511 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -0.417119907934 2.355108766991 -3.680184869849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -0.417119907934 2.355108766991 -3.680184869849 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 0.262334237054 -1.332334397526 -2.035367243785 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 24 SP 3 bf 68 - 71 0.262334237054 -1.332334397526 -2.035367243785 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 25 SP 1 bf 72 - 75 0.262334237054 -1.332334397526 -2.035367243785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 0.262334237054 -1.332334397526 -2.035367243785 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.417082439404 -2.355118656890 -3.680190539027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.417082439404 -2.355118656890 -3.680190539027 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 2.101196975523 -2.760632261984 -0.484867738740 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 2.101196975523 -2.760632261984 -0.484867738740 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 2.101196975523 -2.760632261984 -0.484867738740 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 2.101196975523 -2.760632261984 -0.484867738740 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 33 S 6 bf 99 - 99 2.407348913205 5.050239005126 -0.691870229062 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O11 Shell 34 SP 3 bf 100 - 103 2.407348913205 5.050239005126 -0.691870229062 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O11 Shell 35 SP 1 bf 104 - 107 2.407348913205 5.050239005126 -0.691870229062 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 36 D 1 bf 108 - 113 2.407348913205 5.050239005126 -0.691870229062 0.8000000000D+00 0.1000000000D+01 Atom O12 Shell 37 S 6 bf 114 - 114 2.407414627386 -5.050214894298 -0.691870229062 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O12 Shell 38 SP 3 bf 115 - 118 2.407414627386 -5.050214894298 -0.691870229062 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O12 Shell 39 SP 1 bf 119 - 122 2.407414627386 -5.050214894298 -0.691870229062 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 40 D 1 bf 123 - 128 2.407414627386 -5.050214894298 -0.691870229062 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.224213975656 -2.181514228445 0.081003192848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 42 SP 3 bf 130 - 133 -3.224213975656 -2.181514228445 0.081003192848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 43 SP 1 bf 134 - 137 -3.224213975656 -2.181514228445 0.081003192848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.224213975656 -2.181514228445 0.081003192848 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -2.601485249491 -1.322115709350 2.516060823984 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 46 SP 3 bf 145 - 148 -2.601485249491 -1.322115709350 2.516060823984 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 47 SP 1 bf 149 - 152 -2.601485249491 -1.322115709350 2.516060823984 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -2.601485249491 -1.322115709350 2.516060823984 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.601486127334 1.322094920447 2.516053265079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 160 - 163 -2.601486127334 1.322094920447 2.516053265079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 164 - 167 -2.601486127334 1.322094920447 2.516053265079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.601486127334 1.322094920447 2.516053265079 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 174 - 174 -3.224222983017 2.181479797980 0.080995633944 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 54 SP 3 bf 175 - 178 -3.224222983017 2.181479797980 0.080995633944 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 55 SP 1 bf 179 - 182 -3.224222983017 2.181479797980 0.080995633944 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 183 - 188 -3.224222983017 2.181479797980 0.080995633944 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 57 S 3 bf 189 - 189 -3.539223109776 -4.149444892193 -0.398042381838 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 58 S 1 bf 190 - 190 -3.539223109776 -4.149444892193 -0.398042381838 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 59 S 3 bf 191 - 191 -1.982454037043 -2.511968335329 4.065437831706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 60 S 1 bf 192 - 192 -1.982454037043 -2.511968335329 4.065437831706 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 61 S 3 bf 193 - 193 -1.982455704920 2.511957406076 4.065424603623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 62 S 1 bf 194 - 194 -1.982455704920 2.511957406076 4.065424603623 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 63 S 3 bf 195 - 195 -3.539233423791 4.149408362844 -0.398063168826 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 64 S 1 bf 196 - 196 -3.539233423791 4.149408362844 -0.398063168826 0.1612777588D+00 0.1000000000D+01 Atom C21 Shell 65 S 6 bf 197 - 197 -4.508597301717 -0.000022365945 -1.244600005122 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 66 SP 3 bf 198 - 201 -4.508597301717 -0.000022365945 -1.244600005122 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 67 SP 1 bf 202 - 205 -4.508597301717 -0.000022365945 -1.244600005122 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 68 D 1 bf 206 - 211 -4.508597301717 -0.000022365945 -1.244600005122 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 69 S 3 bf 212 - 212 -4.404163476708 -0.000026110726 -3.304339129005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 70 S 1 bf 213 - 213 -4.404163476708 -0.000026110726 -3.304339129005 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 71 S 3 bf 214 - 214 -6.521512791478 -0.000024923932 -0.706432458642 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 72 S 1 bf 215 - 215 -6.521512791478 -0.000024923932 -0.706432458642 0.1612777588D+00 0.1000000000D+01 There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.2867806374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\MDF_ex3_endo_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -575.529147515 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.69D+02 8.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 5.51D+01 1.26D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.60D+00 1.98D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.22D-02 2.11D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.50D-05 8.17D-04. 62 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 7 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.46D-11 5.48D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.08D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 117.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 Alpha occ. eigenvalues -- -10.22601 -10.21467 -10.21386 -10.21357 -10.20937 Alpha occ. eigenvalues -- -10.20887 -10.20766 -10.20712 -1.03152 -1.02943 Alpha occ. eigenvalues -- -0.88968 -0.83371 -0.76996 -0.72882 -0.72786 Alpha occ. eigenvalues -- -0.68577 -0.62325 -0.58489 -0.57991 -0.54924 Alpha occ. eigenvalues -- -0.53778 -0.49216 -0.48232 -0.46759 -0.46721 Alpha occ. eigenvalues -- -0.44677 -0.41700 -0.40750 -0.40696 -0.40006 Alpha occ. eigenvalues -- -0.39570 -0.39320 -0.39081 -0.37876 -0.37212 Alpha occ. eigenvalues -- -0.32852 -0.28686 -0.25806 -0.25400 -0.25142 Alpha occ. eigenvalues -- -0.24114 Alpha virt. eigenvalues -- -0.09080 -0.03741 -0.02162 0.04090 0.06874 Alpha virt. eigenvalues -- 0.08016 0.10838 0.12069 0.13553 0.13580 Alpha virt. eigenvalues -- 0.15098 0.15136 0.15962 0.17377 0.17488 Alpha virt. eigenvalues -- 0.19698 0.19869 0.20672 0.21914 0.25273 Alpha virt. eigenvalues -- 0.26948 0.29517 0.31833 0.33572 0.34535 Alpha virt. eigenvalues -- 0.36194 0.37929 0.43080 0.44857 0.48425 Alpha virt. eigenvalues -- 0.48559 0.50351 0.51925 0.52833 0.54429 Alpha virt. eigenvalues -- 0.54786 0.56139 0.56699 0.58446 0.60219 Alpha virt. eigenvalues -- 0.61795 0.62438 0.64902 0.65691 0.66459 Alpha virt. eigenvalues -- 0.67570 0.69245 0.72476 0.72863 0.74567 Alpha virt. eigenvalues -- 0.75002 0.76838 0.79224 0.80418 0.81543 Alpha virt. eigenvalues -- 0.82130 0.82604 0.82684 0.83928 0.84247 Alpha virt. eigenvalues -- 0.86571 0.87300 0.88291 0.89339 0.91575 Alpha virt. eigenvalues -- 0.92346 0.92862 0.94906 0.95853 0.96806 Alpha virt. eigenvalues -- 0.99204 1.01522 1.04639 1.05789 1.06981 Alpha virt. eigenvalues -- 1.09267 1.12489 1.14714 1.18147 1.20917 Alpha virt. eigenvalues -- 1.22388 1.23320 1.27425 1.28330 1.34147 Alpha virt. eigenvalues -- 1.35789 1.40069 1.40792 1.41784 1.42123 Alpha virt. eigenvalues -- 1.43717 1.45359 1.48633 1.52252 1.53992 Alpha virt. eigenvalues -- 1.54516 1.62901 1.64041 1.65242 1.70177 Alpha virt. eigenvalues -- 1.77129 1.77527 1.79462 1.83237 1.84511 Alpha virt. eigenvalues -- 1.84720 1.85949 1.89006 1.90255 1.91044 Alpha virt. eigenvalues -- 1.91981 1.92517 1.94246 1.98307 1.98587 Alpha virt. eigenvalues -- 2.02451 2.04221 2.05221 2.08274 2.09859 Alpha virt. eigenvalues -- 2.10508 2.11488 2.13663 2.20201 2.20450 Alpha virt. eigenvalues -- 2.21757 2.24203 2.27768 2.28224 2.30753 Alpha virt. eigenvalues -- 2.32014 2.34410 2.36827 2.40391 2.45222 Alpha virt. eigenvalues -- 2.47126 2.50715 2.57242 2.57977 2.59740 Alpha virt. eigenvalues -- 2.62870 2.62883 2.63412 2.65579 2.66895 Alpha virt. eigenvalues -- 2.68099 2.71168 2.76370 2.83234 2.91143 Alpha virt. eigenvalues -- 2.95541 2.96966 2.97906 3.01621 3.18202 Alpha virt. eigenvalues -- 3.25400 3.99318 4.03187 4.08890 4.18659 Alpha virt. eigenvalues -- 4.25660 4.30665 4.35409 4.36554 4.52476 Alpha virt. eigenvalues -- 4.54455 4.63816 4.66211 4.94522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13269 -19.13268 -10.27483 -10.27482 -10.22603 1 1 C 1S -0.00001 0.00002 -0.00147 0.00154 -0.00009 2 2S -0.00013 0.00014 0.00036 -0.00024 -0.00005 3 2PX -0.00002 -0.00001 -0.00006 0.00010 0.00005 4 2PY 0.00004 0.00009 -0.00011 -0.00006 0.00002 5 2PZ -0.00002 -0.00001 -0.00007 0.00018 0.00005 6 3S 0.00336 -0.00043 -0.01122 0.00288 -0.00094 7 3PX -0.00125 0.00064 0.00386 -0.00145 0.00009 8 3PY 0.00162 -0.00079 -0.00326 0.00049 -0.00065 9 3PZ -0.00117 0.00064 0.00385 -0.00157 0.00012 10 4XX 0.00002 0.00001 0.00015 -0.00020 -0.00003 11 4YY 0.00009 -0.00003 0.00026 -0.00021 -0.00004 12 4ZZ 0.00001 0.00000 0.00025 -0.00024 -0.00006 13 4XY 0.00001 0.00000 0.00009 -0.00007 -0.00002 14 4XZ 0.00003 -0.00005 0.00004 -0.00001 0.00000 15 4YZ 0.00002 0.00000 0.00017 -0.00015 0.00000 16 2 H 1S 0.00007 -0.00005 -0.00014 0.00004 -0.00002 17 2S 0.00062 -0.00053 -0.00140 0.00074 -0.00006 18 3 C 1S 0.00001 0.00002 0.00150 0.00150 0.00009 19 2S 0.00015 0.00012 -0.00036 -0.00023 0.00005 20 2PX 0.00002 -0.00001 0.00006 0.00010 -0.00005 21 2PY 0.00003 -0.00009 -0.00011 0.00006 0.00002 22 2PZ 0.00002 -0.00002 0.00008 0.00018 -0.00005 23 3S -0.00338 -0.00003 0.01128 0.00264 0.00094 24 3PX 0.00131 0.00049 -0.00389 -0.00137 -0.00009 25 3PY 0.00170 0.00059 -0.00327 -0.00042 -0.00065 26 3PZ 0.00124 0.00050 -0.00388 -0.00149 -0.00012 27 4XX -0.00002 0.00001 -0.00016 -0.00019 0.00003 28 4YY -0.00010 -0.00002 -0.00026 -0.00020 0.00004 29 4ZZ -0.00001 0.00000 -0.00025 -0.00024 0.00006 30 4XY 0.00001 0.00000 0.00009 0.00007 -0.00002 31 4XZ -0.00003 -0.00004 -0.00004 -0.00001 0.00000 32 4YZ 0.00002 -0.00001 0.00017 0.00015 0.00000 33 4 H 1S -0.00008 -0.00005 0.00014 0.00004 0.00002 34 2S -0.00067 -0.00045 0.00142 0.00071 0.00006 35 5 C 1S -0.00007 -0.00002 0.70955 0.69476 0.00002 36 2S 0.00008 0.00025 0.03568 0.03437 -0.00001 37 2PX -0.00002 -0.00001 -0.00001 0.00000 0.00022 38 2PY 0.00005 0.00001 0.00031 0.00042 0.00006 39 2PZ 0.00000 0.00001 0.00004 0.00004 0.00005 40 3S -0.00080 -0.00176 -0.01288 -0.00820 0.00035 41 3PX -0.00072 -0.00057 0.00145 0.00099 0.00032 42 3PY -0.00577 -0.00339 0.01004 0.00485 0.00221 43 3PZ 0.00054 0.00012 -0.00112 -0.00037 -0.00033 44 4XX -0.00009 -0.00004 -0.00645 -0.00648 -0.00015 45 4YY -0.00077 -0.00058 -0.00561 -0.00577 -0.00004 46 4ZZ -0.00011 -0.00005 -0.00643 -0.00647 -0.00004 47 4XY -0.00010 -0.00008 0.00014 0.00013 -0.00003 48 4XZ 0.00006 0.00001 -0.00002 0.00009 0.00000 49 4YZ 0.00005 0.00005 -0.00008 -0.00009 0.00004 50 6 C 1S 0.00004 0.00004 0.00145 0.00145 -0.00027 51 2S 0.00026 0.00019 -0.00041 -0.00026 -0.00121 52 2PX -0.00007 0.00000 0.00000 -0.00016 0.00001 53 2PY 0.00003 -0.00009 -0.00011 0.00011 -0.00011 54 2PZ 0.00003 0.00004 -0.00006 -0.00010 -0.00007 55 3S -0.00400 -0.00072 0.01101 0.00328 0.00866 56 3PX -0.00072 -0.00045 0.00295 0.00149 -0.00176 57 3PY 0.00179 0.00035 -0.00306 -0.00025 -0.00245 58 3PZ -0.00161 -0.00070 0.00372 0.00151 0.00229 59 4XX 0.00002 0.00003 -0.00022 -0.00021 -0.00006 60 4YY -0.00003 0.00003 -0.00021 -0.00020 -0.00028 61 4ZZ 0.00004 0.00007 -0.00020 -0.00022 -0.00020 62 4XY -0.00002 0.00002 -0.00016 -0.00013 0.00001 63 4XZ -0.00002 -0.00004 -0.00003 -0.00001 -0.00015 64 4YZ 0.00001 -0.00002 -0.00010 -0.00007 -0.00005 65 7 H 1S -0.00004 -0.00003 0.00007 0.00005 -0.00024 66 2S -0.00056 -0.00032 0.00100 0.00047 0.00009 67 8 C 1S -0.00004 0.00004 -0.00142 0.00148 0.00027 68 2S -0.00023 0.00022 0.00040 -0.00027 0.00121 69 2PX 0.00007 -0.00001 -0.00001 -0.00016 -0.00001 70 2PY 0.00005 0.00009 -0.00011 -0.00010 -0.00011 71 2PZ -0.00003 0.00005 0.00005 -0.00010 0.00007 72 3S 0.00389 -0.00119 -0.01094 0.00351 -0.00866 73 3PX 0.00066 -0.00054 -0.00292 0.00155 0.00176 74 3PY 0.00173 -0.00056 -0.00305 0.00032 -0.00245 75 3PZ 0.00151 -0.00088 -0.00368 0.00159 -0.00229 76 4XX -0.00002 0.00004 0.00022 -0.00022 0.00006 77 4YY 0.00003 0.00002 0.00020 -0.00020 0.00028 78 4ZZ -0.00004 0.00007 0.00020 -0.00022 0.00020 79 4XY -0.00002 -0.00002 -0.00016 0.00014 0.00001 80 4XZ 0.00002 -0.00004 0.00003 -0.00001 0.00015 81 4YZ 0.00001 0.00002 -0.00010 0.00007 -0.00005 82 9 H 1S 0.00004 -0.00004 -0.00007 0.00005 0.00024 83 2S 0.00052 -0.00038 -0.00099 0.00049 -0.00009 84 10 C 1S 0.00007 -0.00002 -0.69490 0.70941 -0.00002 85 2S -0.00005 0.00026 -0.03495 0.03510 0.00001 86 2PX 0.00002 -0.00001 0.00001 0.00000 -0.00022 87 2PY 0.00005 -0.00002 0.00030 -0.00042 0.00006 88 2PZ 0.00000 0.00001 -0.00004 0.00004 -0.00005 89 3S 0.00059 -0.00184 0.01271 -0.00846 -0.00035 90 3PX 0.00065 -0.00065 -0.00143 0.00102 -0.00032 91 3PY -0.00533 0.00405 0.00994 -0.00506 0.00220 92 3PZ -0.00052 0.00018 0.00112 -0.00039 0.00033 93 4XX 0.00008 -0.00005 0.00632 -0.00662 0.00015 94 4YY 0.00070 -0.00067 0.00549 -0.00588 0.00004 95 4ZZ 0.00010 -0.00006 0.00629 -0.00661 0.00004 96 4XY -0.00009 0.00009 0.00014 -0.00014 -0.00003 97 4XZ -0.00006 0.00001 0.00002 0.00009 0.00000 98 4YZ 0.00005 -0.00005 -0.00008 0.00009 0.00004 99 11 O 1S 0.74217 0.65920 0.00008 -0.00003 0.00009 100 2S 0.01876 0.01685 0.00100 0.00054 0.00039 101 2PX -0.00011 -0.00010 0.00002 0.00002 -0.00001 102 2PY -0.00082 -0.00073 0.00005 0.00003 -0.00004 103 2PZ 0.00007 0.00006 -0.00002 -0.00001 -0.00001 104 3S 0.01330 0.01048 -0.00713 -0.00377 -0.00251 105 3PX -0.00027 -0.00017 0.00024 0.00012 0.00013 106 3PY -0.00190 -0.00138 0.00242 0.00171 0.00064 107 3PZ 0.00017 0.00015 -0.00014 -0.00015 -0.00004 108 4XX -0.00635 -0.00552 0.00069 0.00040 0.00022 109 4YY -0.00589 -0.00515 0.00009 -0.00010 0.00021 110 4ZZ -0.00636 -0.00552 0.00069 0.00040 0.00026 111 4XY 0.00008 0.00006 -0.00007 -0.00006 -0.00003 112 4XZ -0.00002 0.00000 -0.00004 -0.00005 0.00001 113 4YZ -0.00005 -0.00005 0.00006 0.00006 0.00001 114 12 O 1S -0.65915 0.74221 -0.00008 -0.00002 -0.00009 115 2S -0.01664 0.01895 -0.00099 0.00056 -0.00039 116 2PX 0.00010 -0.00011 -0.00002 0.00002 0.00001 117 2PY -0.00073 0.00082 0.00005 -0.00003 -0.00004 118 2PZ -0.00007 0.00007 0.00002 -0.00001 0.00001 119 3S -0.01197 0.01197 0.00705 -0.00392 0.00251 120 3PX 0.00025 -0.00020 -0.00024 0.00012 -0.00013 121 3PY -0.00172 0.00160 0.00238 -0.00176 0.00064 122 3PZ -0.00015 0.00017 0.00014 -0.00016 0.00004 123 4XX 0.00566 -0.00623 -0.00068 0.00041 -0.00022 124 4YY 0.00524 -0.00581 -0.00009 -0.00010 -0.00021 125 4ZZ 0.00566 -0.00623 -0.00069 0.00041 -0.00026 126 4XY 0.00007 -0.00007 -0.00007 0.00006 -0.00003 127 4XZ 0.00002 -0.00001 0.00004 -0.00005 -0.00001 128 4YZ -0.00004 0.00005 0.00006 -0.00007 0.00001 129 13 C 1S 0.00003 -0.00003 0.00005 0.00000 -0.70190 130 2S 0.00015 -0.00012 -0.00009 0.00011 -0.03639 131 2PX 0.00000 -0.00003 0.00015 -0.00008 -0.00022 132 2PY 0.00000 -0.00002 -0.00001 0.00008 -0.00053 133 2PZ 0.00000 -0.00001 0.00006 0.00001 0.00017 134 3S -0.00098 0.00075 0.00180 -0.00129 0.01955 135 3PX -0.00029 0.00017 0.00013 0.00025 0.00184 136 3PY -0.00031 0.00035 0.00116 -0.00128 0.00607 137 3PZ -0.00028 0.00012 0.00073 -0.00042 0.00147 138 4XX 0.00001 -0.00003 0.00010 0.00001 0.00609 139 4YY 0.00004 -0.00005 0.00007 -0.00004 0.00606 140 4ZZ 0.00004 -0.00004 0.00007 -0.00003 0.00598 141 4XY -0.00002 0.00000 0.00003 0.00002 0.00007 142 4XZ 0.00001 0.00001 0.00001 -0.00003 -0.00005 143 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00008 144 14 C 1S -0.00001 0.00000 0.00018 -0.00009 -0.00958 145 2S -0.00007 0.00002 0.00044 -0.00018 -0.00015 146 2PX 0.00001 -0.00002 0.00011 -0.00009 -0.00010 147 2PY 0.00000 0.00003 -0.00005 0.00001 -0.00009 148 2PZ -0.00001 0.00003 -0.00008 0.00001 -0.00007 149 3S 0.00106 -0.00031 -0.00415 0.00123 -0.00978 150 3PX -0.00009 0.00005 -0.00013 0.00004 0.00114 151 3PY 0.00022 -0.00007 -0.00102 -0.00005 -0.00139 152 3PZ -0.00044 0.00018 0.00173 -0.00058 0.00466 153 4XX -0.00002 -0.00001 0.00021 -0.00008 0.00020 154 4YY 0.00001 -0.00001 0.00016 -0.00009 0.00026 155 4ZZ 0.00000 -0.00002 0.00009 -0.00002 0.00032 156 4XY 0.00000 0.00000 -0.00003 -0.00003 0.00006 157 4XZ -0.00001 0.00000 -0.00002 0.00002 0.00010 158 4YZ 0.00000 0.00001 0.00002 0.00000 0.00006 159 15 C 1S 0.00001 0.00000 -0.00018 -0.00008 0.00959 160 2S 0.00007 0.00001 -0.00044 -0.00017 0.00015 161 2PX -0.00002 -0.00001 -0.00011 -0.00009 0.00010 162 2PY 0.00000 -0.00003 -0.00005 -0.00001 -0.00009 163 2PZ 0.00002 0.00003 0.00008 0.00000 0.00007 164 3S -0.00109 -0.00018 0.00417 0.00114 0.00979 165 3PX 0.00010 0.00004 0.00013 0.00003 -0.00114 166 3PY 0.00023 0.00004 -0.00102 0.00007 -0.00139 167 3PZ 0.00046 0.00013 -0.00174 -0.00055 -0.00466 168 4XX 0.00002 -0.00001 -0.00021 -0.00008 -0.00020 169 4YY -0.00001 -0.00001 -0.00016 -0.00009 -0.00026 170 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 -0.00032 171 4XY 0.00000 0.00000 -0.00003 0.00003 0.00006 172 4XZ 0.00001 0.00000 0.00002 0.00002 -0.00010 173 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00006 174 16 C 1S -0.00003 -0.00003 -0.00005 0.00001 0.70279 175 2S -0.00017 -0.00010 0.00009 0.00011 0.03643 176 2PX 0.00000 -0.00003 -0.00015 -0.00007 0.00022 177 2PY 0.00000 0.00002 -0.00001 -0.00008 -0.00053 178 2PZ 0.00000 -0.00001 -0.00006 0.00001 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3PX -0.00126 0.00000 0.00000 0.10379 0.00000 204 3PY -0.01209 0.00000 0.00000 0.00000 0.09978 205 3PZ -0.00086 0.00000 0.00000 0.00000 0.00000 206 4XX -0.00003 -0.00137 -0.00114 0.00000 0.00000 207 4YY 0.00040 -0.00112 -0.00570 0.00000 0.00000 208 4ZZ -0.00010 -0.00146 0.00043 0.00000 0.00000 209 4XY -0.00008 0.00000 0.00000 0.00000 0.00000 210 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 211 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00014 -0.00182 0.02934 0.00038 0.00000 213 2S -0.00085 -0.00076 0.01040 0.00020 0.00000 214 23 H 1S -0.00001 -0.00160 0.02653 0.08877 0.00000 215 2S 0.00013 -0.00024 0.00612 0.05498 0.00000 201 202 203 204 205 201 2PZ 0.41347 202 3S 0.00000 0.32791 203 3PX 0.00000 0.00000 0.09215 204 3PY 0.00000 0.00000 0.00000 0.08713 205 3PZ 0.10177 0.00000 0.00000 0.00000 0.08815 206 4XX 0.00000 -0.00146 0.00000 0.00000 0.00000 207 4YY 0.00000 -0.00439 0.00000 0.00000 0.00000 208 4ZZ 0.00000 0.00170 0.00000 0.00000 0.00000 209 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S 0.09846 0.03831 0.00029 0.00000 0.05906 213 2S 0.05911 0.01741 0.00041 0.00000 0.05018 214 23 H 1S 0.00660 0.03149 0.05938 0.00000 0.00417 215 2S 0.00384 -0.00237 0.05479 0.00000 0.00389 206 207 208 209 210 206 4XX 0.00181 207 4YY -0.00010 0.00134 208 4ZZ -0.00027 -0.00017 0.00194 209 4XY 0.00000 0.00000 0.00000 0.00090 210 4XZ 0.00000 0.00000 0.00000 0.00000 0.00065 211 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 212 22 H 1S -0.00094 -0.00101 0.00743 0.00000 0.00002 213 2S -0.00270 -0.00218 0.00652 0.00000 0.00000 214 23 H 1S 0.00642 -0.00090 -0.00086 0.00000 0.00122 215 2S 0.00599 -0.00194 -0.00228 0.00000 0.00026 211 212 213 214 215 211 4YZ 0.00093 212 22 H 1S 0.00000 0.21453 213 2S 0.00000 0.10531 0.14145 214 23 H 1S 0.00000 -0.00045 -0.00663 0.21008 215 2S 0.00000 -0.00674 -0.01761 0.10344 0.14021 Gross orbital populations: 1 1 1 C 1S 1.99200 2 2S 0.71655 3 2PX 0.62442 4 2PY 0.78442 5 2PZ 0.64986 6 3S 0.56622 7 3PX 0.33327 8 3PY 0.17895 9 3PZ 0.31250 10 4XX -0.01214 11 4YY 0.00405 12 4ZZ -0.00796 13 4XY 0.00933 14 4XZ 0.00495 15 4YZ 0.01073 16 2 H 1S 0.52756 17 2S 0.31305 18 3 C 1S 1.99200 19 2S 0.71655 20 2PX 0.62442 21 2PY 0.78442 22 2PZ 0.64986 23 3S 0.56622 24 3PX 0.33327 25 3PY 0.17895 26 3PZ 0.31250 27 4XX -0.01214 28 4YY 0.00405 29 4ZZ -0.00796 30 4XY 0.00933 31 4XZ 0.00495 32 4YZ 0.01073 33 4 H 1S 0.52756 34 2S 0.31305 35 5 C 1S 1.99236 36 2S 0.72875 37 2PX 0.61526 38 2PY 0.73578 39 2PZ 0.62335 40 3S 0.38550 41 3PX 0.18927 42 3PY 0.02557 43 3PZ 0.19158 44 4XX -0.01461 45 4YY 0.01115 46 4ZZ -0.01501 47 4XY 0.02782 48 4XZ 0.00550 49 4YZ 0.02903 50 6 C 1S 1.99265 51 2S 0.69839 52 2PX 0.62189 53 2PY 0.75043 54 2PZ 0.67904 55 3S 0.61000 56 3PX 0.34937 57 3PY 0.19043 58 3PZ 0.32533 59 4XX -0.01394 60 4YY 0.00199 61 4ZZ -0.00315 62 4XY 0.00813 63 4XZ 0.00515 64 4YZ 0.01023 65 7 H 1S 0.52751 66 2S 0.30777 67 8 C 1S 1.99265 68 2S 0.69839 69 2PX 0.62189 70 2PY 0.75043 71 2PZ 0.67904 72 3S 0.61000 73 3PX 0.34937 74 3PY 0.19043 75 3PZ 0.32533 76 4XX -0.01394 77 4YY 0.00199 78 4ZZ -0.00315 79 4XY 0.00813 80 4XZ 0.00515 81 4YZ 0.01023 82 9 H 1S 0.52751 83 2S 0.30777 84 10 C 1S 1.99236 85 2S 0.72875 86 2PX 0.61526 87 2PY 0.73578 88 2PZ 0.62335 89 3S 0.38550 90 3PX 0.18927 91 3PY 0.02557 92 3PZ 0.19158 93 4XX -0.01461 94 4YY 0.01115 95 4ZZ -0.01501 96 4XY 0.02782 97 4XZ 0.00550 98 4YZ 0.02903 99 11 O 1S 1.99242 100 2S 0.90551 101 2PX 0.96435 102 2PY 0.91600 103 2PZ 0.98051 104 3S 1.06347 105 3PX 0.61538 106 3PY 0.44693 107 3PZ 0.62244 108 4XX -0.01269 109 4YY -0.00044 110 4ZZ -0.01312 111 4XY 0.00848 112 4XZ 0.00037 113 4YZ 0.00830 114 12 O 1S 1.99242 115 2S 0.90551 116 2PX 0.96435 117 2PY 0.91600 118 2PZ 0.98051 119 3S 1.06347 120 3PX 0.61538 121 3PY 0.44693 122 3PZ 0.62244 123 4XX -0.01269 124 4YY -0.00044 125 4ZZ -0.01312 126 4XY 0.00848 127 4XZ 0.00037 128 4YZ 0.00830 129 13 C 1S 1.99271 130 2S 0.71001 131 2PX 0.54597 132 2PY 0.74831 133 2PZ 0.71116 134 3S 0.61536 135 3PX 0.33511 136 3PY 0.22953 137 3PZ 0.24789 138 4XX -0.01841 139 4YY 0.01452 140 4ZZ -0.00571 141 4XY 0.00494 142 4XZ 0.00606 143 4YZ 0.00899 144 14 C 1S 1.99201 145 2S 0.71237 146 2PX 0.58844 147 2PY 0.75286 148 2PZ 0.72758 149 3S 0.51855 150 3PX 0.39831 151 3PY 0.20190 152 3PZ 0.19125 153 4XX -0.02110 154 4YY 0.00270 155 4ZZ 0.00506 156 4XY 0.00594 157 4XZ 0.00490 158 4YZ 0.01261 159 15 C 1S 1.99201 160 2S 0.71237 161 2PX 0.58844 162 2PY 0.75286 163 2PZ 0.72758 164 3S 0.51855 165 3PX 0.39831 166 3PY 0.20190 167 3PZ 0.19125 168 4XX -0.02110 169 4YY 0.00270 170 4ZZ 0.00506 171 4XY 0.00594 172 4XZ 0.00490 173 4YZ 0.01261 174 16 C 1S 1.99271 175 2S 0.71001 176 2PX 0.54597 177 2PY 0.74831 178 2PZ 0.71116 179 3S 0.61536 180 3PX 0.33511 181 3PY 0.22953 182 3PZ 0.24789 183 4XX -0.01841 184 4YY 0.01452 185 4ZZ -0.00571 186 4XY 0.00494 187 4XZ 0.00606 188 4YZ 0.00899 189 17 H 1S 0.52721 190 2S 0.30806 191 18 H 1S 0.52868 192 2S 0.32008 193 19 H 1S 0.52868 194 2S 0.32008 195 20 H 1S 0.52721 196 2S 0.30806 197 21 C 1S 1.99219 198 2S 0.68736 199 2PX 0.70947 200 2PY 0.67630 201 2PZ 0.73161 202 3S 0.59368 203 3PX 0.30498 204 3PY 0.25590 205 3PZ 0.31517 206 4XX 0.00525 207 4YY -0.00779 208 4ZZ 0.01084 209 4XY 0.00793 210 4XZ 0.00477 211 4YZ 0.00798 212 22 H 1S 0.52976 213 2S 0.31096 214 23 H 1S 0.51761 215 2S 0.30193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250493 0.341332 0.418629 -0.035023 -0.013093 -0.001273 2 H 0.341332 0.561666 -0.035023 -0.006952 0.003231 -0.000725 3 C 0.418629 -0.035023 5.250493 0.341332 0.370909 -0.112898 4 H -0.035023 -0.006952 0.341332 0.561666 -0.031799 0.007115 5 C -0.013093 0.003231 0.370909 -0.031799 4.384215 0.353401 6 C -0.001273 -0.000725 -0.112898 0.007115 0.353401 5.440537 7 H -0.000511 0.000017 0.006578 -0.000159 -0.027287 0.343348 8 C -0.112898 0.007115 -0.001274 -0.000725 -0.005437 0.298381 9 H 0.006578 -0.000159 -0.000511 0.000017 0.002153 -0.033389 10 C 0.370909 -0.031799 -0.013093 0.003231 -0.016945 -0.005437 11 O 0.005855 -0.000069 -0.067772 0.001997 0.521194 -0.072884 12 O -0.067772 0.001997 0.005855 -0.000069 -0.000098 0.005149 13 C -0.001227 -0.000037 -0.001294 0.000009 -0.000585 -0.030004 14 C 0.004816 -0.000106 0.000804 0.000056 -0.001259 -0.028236 15 C 0.000805 0.000056 0.004816 -0.000106 -0.005183 -0.002853 16 C -0.001294 0.000009 -0.001227 -0.000037 -0.003648 0.104988 17 H 0.000093 -0.000002 -0.000030 0.000000 -0.000005 0.001992 18 H 0.000540 0.000064 0.000129 -0.000001 -0.000054 -0.000308 19 H 0.000129 -0.000001 0.000540 0.000064 0.000956 -0.000038 20 H -0.000030 0.000000 0.000093 -0.000002 -0.001178 -0.014861 21 C 0.000121 0.000000 0.000121 0.000000 0.001508 -0.026552 22 H -0.000006 0.000000 -0.000006 0.000000 0.000334 -0.002932 23 H -0.000002 0.000000 -0.000002 0.000000 -0.000029 0.003419 7 8 9 10 11 12 1 C -0.000511 -0.112898 0.006578 0.370909 0.005855 -0.067772 2 H 0.000017 0.007115 -0.000159 -0.031799 -0.000069 0.001997 3 C 0.006578 -0.001274 -0.000511 -0.013093 -0.067772 0.005855 4 H -0.000159 -0.000725 0.000017 0.003231 0.001997 -0.000069 5 C -0.027287 -0.005437 0.002153 -0.016945 0.521194 -0.000098 6 C 0.343348 0.298381 -0.033389 -0.005437 -0.072884 0.005149 7 H 0.557402 -0.033389 -0.006739 0.002153 0.002396 -0.000055 8 C -0.033389 5.440536 0.343348 0.353402 0.005149 -0.072884 9 H -0.006739 0.343348 0.557402 -0.027287 -0.000055 0.002396 10 C 0.002153 0.353402 -0.027287 4.384214 -0.000098 0.521194 11 O 0.002396 0.005149 -0.000055 -0.000098 8.104010 0.000000 12 O -0.000055 -0.072884 0.002396 0.521194 0.000000 8.104010 13 C 0.000560 0.104989 -0.008524 -0.003648 -0.000009 -0.003073 14 C 0.000592 -0.002852 0.000742 -0.005183 0.000091 -0.001457 15 C 0.000742 -0.028236 0.000592 -0.001259 -0.001457 0.000091 16 C -0.008524 -0.030005 0.000560 -0.000585 -0.003074 -0.000009 17 H -0.000070 -0.014861 -0.000165 -0.001178 0.000000 0.002478 18 H 0.000005 -0.000038 -0.000049 0.000956 0.000000 0.000040 19 H -0.000049 -0.000308 0.000005 -0.000054 0.000040 0.000000 20 H -0.000165 0.001992 -0.000070 -0.000005 0.002478 0.000000 21 C -0.003129 -0.026552 -0.003129 0.001508 0.000126 0.000126 22 H 0.001509 -0.002933 0.001509 0.000334 0.000000 0.000000 23 H 0.000053 0.003419 0.000053 -0.000029 -0.000001 -0.000001 13 14 15 16 17 18 1 C -0.001227 0.004816 0.000805 -0.001294 0.000093 0.000540 2 H -0.000037 -0.000106 0.000056 0.000009 -0.000002 0.000064 3 C -0.001294 0.000804 0.004816 -0.001227 -0.000030 0.000129 4 H 0.000009 0.000056 -0.000106 -0.000037 0.000000 -0.000001 5 C -0.000585 -0.001259 -0.005183 -0.003648 -0.000005 -0.000054 6 C -0.030004 -0.028236 -0.002853 0.104988 0.001992 -0.000308 7 H 0.000560 0.000592 0.000742 -0.008524 -0.000070 0.000005 8 C 0.104989 -0.002852 -0.028236 -0.030005 -0.014861 -0.000038 9 H -0.008524 0.000742 0.000592 0.000560 -0.000165 -0.000049 10 C -0.003648 -0.005183 -0.001259 -0.000585 -0.001178 0.000956 11 O -0.000009 0.000091 -0.001457 -0.003074 0.000000 0.000000 12 O -0.003073 -0.001457 0.000091 -0.000009 0.002478 0.000040 13 C 5.066762 0.518832 -0.052842 -0.072732 0.366381 -0.049441 14 C 0.518832 4.903748 0.529001 -0.052843 -0.039634 0.370581 15 C -0.052842 0.529001 4.903748 0.518832 0.007082 -0.046843 16 C -0.072732 -0.052843 0.518832 5.066765 0.004904 0.006253 17 H 0.366381 -0.039634 0.007082 0.004904 0.552391 -0.003435 18 H -0.049441 0.370581 -0.046843 0.006253 -0.003435 0.567625 19 H 0.006253 -0.046843 0.370581 -0.049442 -0.000109 -0.003208 20 H 0.004904 0.007082 -0.039634 0.366381 -0.000131 -0.000109 21 C 0.361801 -0.067752 -0.067753 0.361802 -0.039364 0.006373 22 H -0.034352 0.005414 0.005414 -0.034352 -0.001140 -0.000115 23 H -0.026297 -0.002228 -0.002228 -0.026297 0.000077 -0.000212 19 20 21 22 23 1 C 0.000129 -0.000030 0.000121 -0.000006 -0.000002 2 H -0.000001 0.000000 0.000000 0.000000 0.000000 3 C 0.000540 0.000093 0.000121 -0.000006 -0.000002 4 H 0.000064 -0.000002 0.000000 0.000000 0.000000 5 C 0.000956 -0.001178 0.001508 0.000334 -0.000029 6 C -0.000038 -0.014861 -0.026552 -0.002932 0.003419 7 H -0.000049 -0.000165 -0.003129 0.001509 0.000053 8 C -0.000308 0.001992 -0.026552 -0.002933 0.003419 9 H 0.000005 -0.000070 -0.003129 0.001509 0.000053 10 C -0.000054 -0.000005 0.001508 0.000334 -0.000029 11 O 0.000040 0.002478 0.000126 0.000000 -0.000001 12 O 0.000000 0.000000 0.000126 0.000000 -0.000001 13 C 0.006253 0.004904 0.361801 -0.034352 -0.026297 14 C -0.046843 0.007082 -0.067752 0.005414 -0.002228 15 C 0.370581 -0.039634 -0.067753 0.005414 -0.002228 16 C -0.049442 0.366381 0.361802 -0.034352 -0.026297 17 H -0.000109 -0.000131 -0.039364 -0.001140 0.000077 18 H -0.003208 -0.000109 0.006373 -0.000115 -0.000212 19 H 0.567625 -0.003435 0.006373 -0.000115 -0.000212 20 H -0.003435 0.552390 -0.039363 -0.001140 0.000077 21 C 0.006373 -0.039363 5.117049 0.368122 0.344235 22 H -0.000115 -0.001140 0.368122 0.566598 -0.031425 23 H -0.000212 0.000077 0.344235 -0.031425 0.557172 Mulliken charges: 1 1 C -0.167171 2 H 0.159389 3 C -0.167171 4 H 0.159389 5 C 0.468701 6 C -0.225939 7 H 0.164724 8 C -0.225938 9 H 0.164723 10 C 0.468700 11 O -0.497918 12 O -0.497917 13 C -0.146425 14 C -0.093365 15 C -0.093365 16 C -0.146426 17 H 0.164723 18 H 0.151246 19 H 0.151247 20 H 0.164724 21 C -0.295671 22 H 0.159278 23 H 0.180460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007782 3 C -0.007782 5 C 0.468701 6 C -0.061215 8 C -0.061215 10 C 0.468700 11 O -0.497918 12 O -0.497917 13 C 0.018299 14 C 0.057881 15 C 0.057882 16 C 0.018299 21 C 0.044067 APT charges: 1 1 C -0.074232 2 H 0.027416 3 C -0.074232 4 H 0.027416 5 C 0.793351 6 C -0.163492 7 H 0.013763 8 C -0.163493 9 H 0.013763 10 C 0.793350 11 O -0.689575 12 O -0.689576 13 C 0.124161 14 C -0.101141 15 C -0.101140 16 C 0.124159 17 H 0.016032 18 H 0.058043 19 H 0.058043 20 H 0.016033 21 C -0.011958 22 H 0.008593 23 H -0.005283 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046816 3 C -0.046816 5 C 0.793351 6 C -0.149729 8 C -0.149730 10 C 0.793350 11 O -0.689575 12 O -0.689576 13 C 0.140193 14 C -0.043098 15 C -0.043097 16 C 0.140192 21 C -0.008648 Electronic spatial extent (au): = 1884.5985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0305 Y= 0.0000 Z= 1.0150 Tot= 3.1959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8588 YY= -90.9024 ZZ= -68.8674 XY= 0.0001 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0001 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1677 YYY= -0.0005 ZZZ= -0.9498 XYY= -31.0558 XXY= 0.0004 XXZ= 1.2947 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9889 YYYY= -1090.7891 ZZZZ= -386.0637 XXXY= 0.0005 XXXZ= 34.4032 YYYX= 0.0007 YYYZ= 0.0002 ZZZX= 7.6174 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9333 YYZZ= -210.5964 XXYZ= -0.0001 YYXZ= 16.1757 ZZXY= -0.0001 N-N= 7.762867806374D+02 E-N=-2.891328937692D+03 KE= 5.702169997941D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025293 2 O -19.132684 29.027014 3 O -10.274830 15.888066 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872834 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880418 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031518 2.599184 15 O -1.029426 2.647076 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512708 20 O -0.727858 1.554114 21 O -0.685766 1.855268 22 O -0.623252 1.412358 23 O -0.584887 1.486050 24 O -0.579907 1.376925 25 O -0.549244 1.335758 26 O -0.537783 0.982746 27 O -0.492162 1.409407 28 O -0.482318 1.660282 29 O -0.467586 1.060922 30 O -0.467210 1.593699 31 O -0.446774 1.187497 32 O -0.417005 2.128802 33 O -0.407498 1.353672 34 O -0.406957 1.311343 35 O -0.400059 1.633181 36 O -0.395699 1.353826 37 O -0.393202 1.495936 38 O -0.390813 1.748597 39 O -0.378756 1.566619 40 O -0.372115 1.423884 41 O -0.328524 1.280465 42 O -0.286863 1.379692 43 O -0.258061 1.592613 44 O -0.254001 1.804149 45 O -0.251416 1.980409 46 O -0.241143 2.008775 47 V -0.090796 1.805110 48 V -0.037407 1.483855 49 V -0.021621 1.392539 50 V 0.040899 1.917993 51 V 0.068740 1.618413 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044282 56 V 0.135805 1.294265 57 V 0.150975 1.218454 58 V 0.151360 1.184664 59 V 0.159623 1.496465 60 V 0.173768 1.333280 61 V 0.174876 1.295631 62 V 0.196985 1.530976 63 V 0.198690 1.664813 64 V 0.206719 1.324329 65 V 0.219136 1.582711 66 V 0.252732 1.680445 67 V 0.269476 1.445152 68 V 0.295165 1.713895 69 V 0.318334 1.935739 70 V 0.335721 1.539318 71 V 0.345348 2.189861 72 V 0.361944 2.304300 73 V 0.379294 1.639519 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208745 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069202 81 V 0.544285 1.932926 82 V 0.547859 2.193096 83 V 0.561385 2.009001 84 V 0.566987 2.075029 85 V 0.584462 2.038063 86 V 0.602193 2.223714 87 V 0.617948 2.577736 88 V 0.624377 2.120978 89 V 0.649024 2.522770 90 V 0.656911 2.583016 91 V 0.664585 3.131463 92 V 0.675697 2.673755 93 V 0.692452 2.480182 94 V 0.724763 2.442884 95 V 0.728627 2.462212 96 V 0.745670 2.505154 97 V 0.750020 2.587637 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815426 2.547663 102 V 0.821304 2.825084 103 V 0.826042 2.567084 104 V 0.826845 2.690115 105 V 0.839276 2.810817 106 V 0.842469 2.799254 107 V 0.865706 2.481240 108 V 0.873004 2.677263 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539046 113 V 0.928624 2.452584 114 V 0.949060 2.710453 115 V 0.958531 2.419580 116 V 0.968060 2.616391 117 V 0.992044 2.807892 118 V 1.015221 2.381596 119 V 1.046394 3.018593 120 V 1.057888 2.983838 121 V 1.069808 2.755982 122 V 1.092671 2.428658 123 V 1.124894 3.029815 124 V 1.147136 2.334646 125 V 1.181473 2.455760 126 V 1.209170 2.415011 127 V 1.223885 2.486014 128 V 1.233204 2.544753 129 V 1.274250 2.459924 130 V 1.283297 2.411001 131 V 1.341472 2.768418 132 V 1.357895 2.616542 133 V 1.400695 2.537981 134 V 1.407917 2.628021 135 V 1.417841 2.603383 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453595 2.654189 139 V 1.486327 2.714487 140 V 1.522515 2.877140 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640415 2.861978 145 V 1.652418 2.945706 146 V 1.701768 3.250550 147 V 1.771292 2.839885 148 V 1.775275 3.043565 149 V 1.794619 3.108311 150 V 1.832372 2.922223 151 V 1.845106 3.083815 152 V 1.847203 3.289833 153 V 1.859490 3.252026 154 V 1.890062 3.198341 155 V 1.902547 3.164890 156 V 1.910443 3.312275 157 V 1.919812 3.029874 158 V 1.925173 3.385681 159 V 1.942458 3.435197 160 V 1.983066 3.607422 161 V 1.985866 3.369965 162 V 2.024510 3.655177 163 V 2.042209 3.471545 164 V 2.052205 3.533031 165 V 2.082743 3.426873 166 V 2.098585 3.496932 167 V 2.105075 3.475089 168 V 2.114880 3.611827 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204498 3.613989 172 V 2.217570 3.544399 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648777 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344101 3.634115 179 V 2.368275 3.753895 180 V 2.403911 3.736083 181 V 2.452217 4.004577 182 V 2.471261 3.860358 183 V 2.507147 4.166219 184 V 2.572421 4.088744 185 V 2.579768 4.024918 186 V 2.597398 3.867443 187 V 2.628700 4.144970 188 V 2.628834 4.574865 189 V 2.634119 4.187868 190 V 2.655790 4.452509 191 V 2.668949 4.212013 192 V 2.680993 4.189326 193 V 2.711678 4.496284 194 V 2.763696 4.538814 195 V 2.832340 4.520263 196 V 2.911431 4.763392 197 V 2.955408 4.473327 198 V 2.969664 4.701173 199 V 2.979063 4.939987 200 V 3.016215 5.041232 201 V 3.182023 4.869535 202 V 3.254001 5.166847 203 V 3.993183 10.222297 204 V 4.031865 10.096382 205 V 4.088903 10.510132 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354094 10.443004 210 V 4.365538 10.632067 211 V 4.524756 10.466125 212 V 4.544554 10.816245 213 V 4.638157 10.713852 214 V 4.662114 11.232238 215 V 4.945224 11.803387 Total kinetic energy from orbitals= 5.702169997941D+02 Exact polarizability: 119.753 0.000 136.314 3.580 0.000 96.774 Approx polarizability: 188.511 -0.001 294.695 -10.929 0.000 172.800 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 --- -439.7988 -0.0006 0.0008 0.0010 3.4863 5.1825 Low frequencies --- 8.6013 83.5666 101.0798 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7535024 13.4206766 18.0041049 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 -- -439.7988 83.5660 101.0791 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0468 IR Inten -- 2.9457 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.08 -0.04 -0.25 0.00 0.20 2 1 -0.04 -0.01 0.06 0.04 -0.10 -0.07 -0.37 0.00 0.31 3 6 0.00 0.00 0.02 -0.02 -0.08 0.04 -0.25 0.00 0.20 4 1 -0.04 0.01 0.06 -0.04 -0.10 0.07 -0.37 0.00 0.31 5 6 0.05 -0.02 -0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 6 6 0.36 -0.10 -0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 7 1 -0.10 0.05 0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 8 6 0.36 0.10 -0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 9 1 -0.10 -0.05 0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 10 6 0.05 0.02 -0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 11 8 -0.02 0.00 0.01 -0.10 -0.03 0.18 0.26 -0.08 -0.26 12 8 -0.02 0.00 0.01 0.10 -0.03 -0.18 0.26 0.08 -0.26 13 6 -0.35 -0.05 0.24 0.03 0.02 0.18 -0.02 0.00 0.05 14 6 -0.02 -0.07 -0.02 0.02 0.22 0.10 0.00 0.00 0.05 15 6 -0.02 0.07 -0.02 -0.02 0.22 -0.10 0.00 0.00 0.05 16 6 -0.35 0.05 0.24 -0.03 0.02 -0.18 -0.02 0.00 0.05 17 1 -0.13 -0.04 0.08 0.07 -0.02 0.33 -0.04 0.00 0.06 18 1 0.11 -0.03 -0.04 0.04 0.36 0.20 0.00 0.00 0.05 19 1 0.11 0.03 -0.04 -0.04 0.36 -0.20 0.00 0.00 0.05 20 1 -0.13 0.04 0.08 -0.07 -0.02 -0.33 -0.04 0.00 0.06 21 6 -0.01 0.00 0.04 0.00 -0.10 0.00 -0.02 0.00 0.06 22 1 0.18 0.00 0.05 0.00 -0.27 0.00 -0.04 0.00 0.06 23 1 -0.08 0.00 -0.21 0.00 -0.08 0.00 -0.02 0.00 0.07 4 5 6 A A A Frequencies -- 126.9658 132.7620 185.4200 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8166 0.2022 5.4267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.21 0.00 -0.08 -0.02 0.05 -0.04 2 1 0.04 0.05 0.01 0.31 0.00 -0.18 -0.04 0.00 -0.06 3 6 -0.02 0.02 0.00 0.21 0.00 -0.08 0.02 0.05 0.04 4 1 -0.04 0.05 -0.01 0.31 0.00 -0.18 0.04 0.00 0.06 5 6 -0.06 -0.03 0.00 0.08 -0.01 0.02 0.05 0.09 0.06 6 6 -0.03 -0.09 0.01 -0.04 0.00 0.14 -0.11 0.13 0.12 7 1 -0.01 -0.11 -0.02 -0.05 -0.01 0.14 -0.02 0.17 0.10 8 6 0.03 -0.09 -0.01 -0.04 0.00 0.14 0.11 0.13 -0.12 9 1 0.01 -0.11 0.02 -0.05 0.01 0.14 0.02 0.17 -0.10 10 6 0.06 -0.03 0.00 0.08 0.01 0.02 -0.05 0.09 -0.06 11 8 -0.19 -0.01 0.01 0.14 -0.03 -0.07 0.17 0.06 -0.02 12 8 0.19 -0.01 -0.01 0.14 0.03 -0.07 -0.17 0.06 0.02 13 6 -0.25 0.04 0.02 -0.13 0.00 0.01 -0.22 -0.17 0.18 14 6 -0.14 -0.03 0.00 -0.26 0.00 0.04 -0.08 -0.06 0.08 15 6 0.14 -0.03 0.00 -0.26 0.00 0.04 0.08 -0.06 -0.08 16 6 0.25 0.04 -0.02 -0.13 0.00 0.01 0.22 -0.17 -0.18 17 1 -0.41 0.07 -0.02 -0.12 0.00 0.00 -0.13 -0.19 0.20 18 1 -0.25 -0.10 0.00 -0.35 0.00 0.08 -0.14 0.00 0.16 19 1 0.25 -0.10 0.00 -0.35 0.00 0.08 0.14 0.00 -0.16 20 1 0.41 0.07 0.02 -0.12 0.00 0.00 0.13 -0.19 -0.20 21 6 0.00 0.17 0.00 -0.06 0.00 -0.06 0.00 -0.19 0.00 22 1 0.00 0.13 0.00 0.05 0.00 -0.05 0.00 -0.38 0.00 23 1 0.00 0.40 0.00 -0.09 0.00 -0.16 0.00 0.10 0.00 7 8 9 A A A Frequencies -- 273.0467 284.5224 403.1470 Red. masses -- 4.3692 3.6739 7.0987 Frc consts -- 0.1919 0.1752 0.6798 IR Inten -- 0.4764 1.8325 16.3352 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.01 -0.21 0.05 0.00 0.03 0.12 -0.02 0.16 2 1 0.45 0.03 -0.38 0.10 -0.01 -0.03 0.18 -0.02 0.10 3 6 -0.25 0.01 0.21 0.05 0.00 0.03 0.12 0.02 0.16 4 1 -0.45 0.03 0.38 0.10 0.01 -0.03 0.18 0.02 0.10 5 6 -0.13 -0.01 0.08 0.00 -0.02 0.05 -0.01 -0.05 0.11 6 6 -0.03 -0.01 0.00 -0.05 0.00 0.06 0.04 -0.04 0.17 7 1 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.06 0.01 0.20 8 6 0.03 -0.01 0.00 -0.05 0.00 0.06 0.04 0.04 0.17 9 1 0.01 -0.01 0.01 0.00 0.00 0.03 0.06 -0.01 0.20 10 6 0.13 -0.01 -0.08 0.00 0.02 0.05 -0.01 0.05 0.11 11 8 0.07 -0.05 -0.08 0.08 -0.03 0.05 -0.23 -0.06 -0.26 12 8 -0.07 -0.05 0.08 0.08 0.03 0.05 -0.23 0.06 -0.26 13 6 0.00 0.03 -0.01 -0.14 0.00 -0.06 -0.04 -0.01 0.01 14 6 0.01 0.02 -0.01 0.15 0.00 -0.14 0.09 -0.01 -0.05 15 6 -0.01 0.02 0.01 0.15 0.00 -0.14 0.09 0.01 -0.05 16 6 0.00 0.03 0.01 -0.14 0.00 -0.06 -0.04 0.01 0.01 17 1 0.00 0.03 -0.02 -0.18 0.00 -0.04 0.00 0.00 -0.02 18 1 0.03 0.01 -0.03 0.39 0.00 -0.24 0.22 -0.01 -0.10 19 1 -0.03 0.01 0.03 0.39 0.00 -0.24 0.22 0.01 -0.10 20 1 0.00 0.03 0.02 -0.18 0.00 -0.04 0.00 0.00 -0.02 21 6 0.00 0.04 0.00 -0.24 0.00 0.04 0.10 0.00 -0.10 22 1 0.00 0.06 0.00 -0.41 0.00 0.03 0.33 0.00 -0.09 23 1 0.00 0.03 0.00 -0.20 0.00 0.22 0.03 0.00 -0.36 10 11 12 A A A Frequencies -- 436.0791 455.7280 472.8264 Red. masses -- 5.2222 9.5946 2.3253 Frc consts -- 0.5851 1.1741 0.3063 IR Inten -- 2.5261 1.3763 7.4680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.03 -0.08 -0.04 -0.04 0.05 0.00 0.06 2 1 -0.18 -0.13 0.06 -0.11 0.19 0.20 -0.02 -0.02 0.12 3 6 0.09 -0.07 -0.03 -0.08 0.04 -0.04 0.05 0.00 0.06 4 1 0.18 -0.13 -0.06 -0.11 -0.19 0.20 -0.02 0.02 0.12 5 6 -0.05 -0.05 0.09 0.07 0.34 0.00 0.06 -0.03 -0.01 6 6 -0.22 0.05 0.24 0.12 0.04 0.18 0.08 -0.01 -0.05 7 1 -0.19 0.19 0.32 0.04 -0.18 0.07 0.15 0.01 -0.07 8 6 0.22 0.05 -0.24 0.12 -0.04 0.18 0.08 0.01 -0.05 9 1 0.19 0.19 -0.32 0.04 0.18 0.07 0.15 -0.01 -0.07 10 6 0.05 -0.05 -0.09 0.07 -0.34 0.00 0.06 0.03 -0.01 11 8 -0.08 -0.07 -0.12 0.00 0.38 -0.10 -0.06 -0.02 -0.04 12 8 0.08 -0.07 0.12 0.00 -0.38 -0.10 -0.06 0.02 -0.04 13 6 0.01 0.06 -0.01 -0.05 0.00 -0.02 0.07 0.01 -0.05 14 6 0.11 0.05 -0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 15 6 -0.11 0.05 0.05 0.01 0.00 -0.02 -0.08 0.00 0.00 16 6 -0.01 0.06 0.01 -0.05 0.00 -0.02 0.07 -0.01 -0.05 17 1 0.09 0.05 -0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 18 1 0.25 0.05 -0.10 0.07 0.00 -0.05 -0.18 0.01 0.05 19 1 -0.25 0.05 0.10 0.07 0.00 -0.05 -0.18 -0.01 0.05 20 1 -0.09 0.05 0.04 -0.06 0.00 -0.01 0.08 0.00 -0.06 21 6 0.00 0.06 0.00 -0.10 0.00 0.03 -0.15 0.00 0.13 22 1 0.00 0.07 0.00 -0.18 0.00 0.02 -0.58 0.00 0.11 23 1 0.00 0.05 0.00 -0.07 0.00 0.11 -0.02 0.00 0.60 13 14 15 A A A Frequencies -- 477.8557 569.7953 585.8137 Red. masses -- 5.1127 3.0216 2.2526 Frc consts -- 0.6879 0.5780 0.4555 IR Inten -- 0.5519 1.1606 0.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.18 0.00 0.05 -0.02 0.03 0.00 0.01 2 1 -0.19 -0.19 -0.32 0.01 0.06 -0.02 -0.45 -0.03 0.42 3 6 0.11 0.05 0.18 0.00 0.05 0.02 0.03 0.00 0.01 4 1 0.19 -0.19 0.32 -0.01 0.06 0.02 -0.45 0.03 0.42 5 6 0.15 0.02 0.16 0.04 0.00 -0.01 0.16 -0.04 -0.14 6 6 0.22 -0.06 0.08 0.04 -0.06 -0.02 -0.05 0.00 0.04 7 1 0.32 0.12 0.15 0.09 -0.11 -0.07 -0.19 0.02 0.11 8 6 -0.22 -0.06 -0.08 -0.04 -0.06 0.02 -0.05 0.00 0.04 9 1 -0.32 0.12 -0.15 -0.09 -0.11 0.07 -0.19 -0.02 0.11 10 6 -0.15 0.02 -0.16 -0.04 0.00 0.01 0.16 0.04 -0.14 11 8 -0.09 0.03 -0.11 0.02 0.01 0.04 -0.04 0.00 0.04 12 8 0.09 0.03 0.11 -0.02 0.01 -0.04 -0.04 0.00 0.04 13 6 0.03 -0.01 0.00 -0.13 -0.02 0.05 -0.02 0.00 0.01 14 6 -0.02 0.00 0.02 0.23 -0.01 -0.07 0.01 0.00 0.00 15 6 0.02 0.00 -0.02 -0.23 -0.01 0.07 0.01 0.00 0.00 16 6 -0.03 -0.01 0.00 0.13 -0.02 -0.05 -0.02 0.00 0.01 17 1 -0.02 -0.02 0.03 -0.11 -0.02 0.05 -0.04 0.00 0.02 18 1 -0.05 0.01 0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 19 1 0.05 0.01 -0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 20 1 0.02 -0.02 -0.03 0.11 -0.02 -0.05 -0.04 0.00 0.02 21 6 0.00 -0.02 0.00 0.00 0.03 0.00 -0.01 0.00 -0.02 22 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.08 0.00 -0.02 23 1 0.00 -0.05 0.00 0.00 0.27 0.00 -0.04 0.00 -0.12 16 17 18 A A A Frequencies -- 630.0222 761.8218 776.1387 Red. masses -- 5.8629 3.7693 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9523 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.29 0.01 0.11 -0.02 0.14 -0.01 0.13 0.04 2 1 -0.09 0.38 0.11 0.16 -0.07 0.06 0.01 0.30 0.16 3 6 0.07 0.29 -0.01 0.11 0.02 0.14 0.01 0.13 -0.04 4 1 0.09 0.38 -0.11 0.16 0.07 0.06 -0.01 0.30 -0.16 5 6 -0.03 -0.04 0.07 0.01 0.05 -0.01 -0.04 -0.12 0.05 6 6 -0.05 -0.24 0.14 -0.10 0.06 -0.16 0.07 0.18 -0.06 7 1 -0.11 -0.21 0.18 0.20 0.08 -0.28 0.31 0.33 -0.06 8 6 0.05 -0.24 -0.14 -0.10 -0.06 -0.16 -0.07 0.18 0.06 9 1 0.11 -0.21 -0.18 0.20 -0.08 -0.28 -0.31 0.34 0.06 10 6 0.03 -0.04 -0.07 0.01 -0.05 -0.01 0.04 -0.12 -0.05 11 8 0.12 -0.06 0.10 0.00 0.07 -0.01 -0.03 -0.16 0.00 12 8 -0.12 -0.06 -0.10 0.00 -0.07 -0.01 0.03 -0.16 0.00 13 6 0.07 0.02 -0.03 0.00 0.12 0.01 -0.02 0.02 0.04 14 6 -0.05 0.03 0.00 0.03 0.03 0.11 0.01 -0.05 0.05 15 6 0.05 0.03 0.00 0.03 -0.03 0.11 -0.01 -0.05 -0.05 16 6 -0.07 0.02 0.03 0.00 -0.12 0.01 0.02 0.02 -0.04 17 1 -0.02 0.02 0.01 -0.09 0.09 0.17 0.17 0.03 -0.12 18 1 -0.13 0.02 0.03 0.04 -0.08 0.03 0.06 -0.03 0.04 19 1 0.13 0.02 -0.03 0.04 0.08 0.03 -0.06 -0.03 -0.04 20 1 0.02 0.02 -0.01 -0.09 -0.09 0.17 -0.17 0.03 0.12 21 6 0.00 0.01 0.00 -0.16 0.00 -0.11 0.00 0.02 0.00 22 1 0.00 0.10 0.00 0.22 0.00 -0.10 0.00 -0.09 0.00 23 1 0.00 -0.14 0.00 -0.24 0.00 -0.46 0.00 0.12 0.00 19 20 21 A A A Frequencies -- 777.4046 792.6484 808.2605 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3734 0.6098 25.4896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.06 0.11 0.07 -0.12 -0.03 0.01 -0.08 2 1 -0.03 0.04 -0.07 0.26 0.13 -0.21 -0.17 0.04 0.07 3 6 -0.05 -0.01 -0.06 -0.11 0.07 0.12 -0.03 -0.01 -0.08 4 1 -0.03 -0.04 -0.07 -0.26 0.13 0.21 -0.17 -0.04 0.07 5 6 0.00 -0.03 0.00 0.32 -0.10 -0.26 0.00 -0.03 0.02 6 6 0.07 -0.02 0.05 -0.10 0.05 0.11 0.05 0.00 0.05 7 1 0.07 -0.05 0.03 -0.12 0.06 0.13 0.38 -0.08 -0.14 8 6 0.07 0.02 0.05 0.10 0.05 -0.11 0.05 0.00 0.05 9 1 0.07 0.05 0.03 0.12 0.06 -0.13 0.38 0.08 -0.14 10 6 0.00 0.03 0.00 -0.32 -0.10 0.26 0.00 0.03 0.02 11 8 0.00 -0.03 0.00 -0.08 -0.04 0.06 -0.01 -0.04 0.00 12 8 0.00 0.03 0.00 0.08 -0.04 -0.06 -0.01 0.04 0.00 13 6 0.03 0.08 0.01 0.00 0.01 -0.01 -0.02 0.06 -0.01 14 6 -0.04 0.00 0.07 -0.03 0.02 -0.01 0.07 0.02 0.03 15 6 -0.04 0.00 0.07 0.03 0.02 0.01 0.07 -0.02 0.03 16 6 0.03 -0.08 0.01 0.00 0.01 0.01 -0.02 -0.06 -0.01 17 1 0.45 0.04 -0.10 0.27 0.00 -0.11 -0.30 0.06 0.16 18 1 0.40 -0.03 -0.13 0.01 0.01 -0.03 -0.36 -0.08 0.12 19 1 0.40 0.03 -0.13 -0.01 0.01 0.03 -0.36 0.08 0.12 20 1 0.45 -0.04 -0.10 -0.27 0.00 0.11 -0.30 -0.06 0.16 21 6 -0.15 0.00 -0.07 0.00 -0.02 0.00 -0.04 0.00 -0.04 22 1 0.06 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.04 23 1 -0.19 0.00 -0.24 0.00 -0.02 0.00 -0.05 0.00 -0.05 22 23 24 A A A Frequencies -- 808.5854 849.3937 855.7206 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0935 0.6103 0.6743 IR Inten -- 1.5149 7.2103 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.06 0.00 0.04 0.03 0.00 0.01 2 1 -0.03 -0.08 -0.04 0.28 0.01 -0.26 0.05 0.04 0.02 3 6 0.01 -0.02 0.01 -0.06 0.00 0.04 -0.03 0.00 -0.01 4 1 0.03 -0.08 0.04 0.28 -0.01 -0.26 -0.05 0.04 -0.02 5 6 0.00 0.03 0.00 0.05 -0.01 -0.04 0.02 -0.01 -0.02 6 6 -0.04 -0.06 0.00 0.02 -0.01 0.01 0.02 0.02 0.03 7 1 0.00 -0.14 -0.06 -0.37 0.07 0.24 -0.09 0.09 0.12 8 6 0.04 -0.06 0.00 0.02 0.01 0.01 -0.02 0.02 -0.03 9 1 0.01 -0.14 0.06 -0.37 -0.07 0.24 0.09 0.09 -0.12 10 6 0.00 0.03 0.00 0.05 0.01 -0.04 -0.02 -0.01 0.02 11 8 0.01 0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 -0.01 0.03 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 13 6 0.03 0.09 0.11 0.01 0.07 0.00 0.07 0.01 0.03 14 6 0.01 -0.14 0.17 0.05 0.00 0.00 0.08 -0.06 0.06 15 6 -0.01 -0.14 -0.17 0.05 0.00 0.00 -0.08 -0.06 -0.06 16 6 -0.03 0.09 -0.11 0.01 -0.07 0.00 -0.07 0.01 -0.03 17 1 0.40 0.15 -0.32 0.02 0.05 0.05 -0.57 0.05 0.21 18 1 0.21 -0.03 0.17 -0.32 -0.11 0.05 -0.13 0.00 0.20 19 1 -0.21 -0.03 -0.17 -0.32 0.11 0.05 0.13 0.00 -0.20 20 1 -0.41 0.14 0.32 0.02 -0.05 0.05 0.57 0.05 -0.21 21 6 0.00 0.12 0.00 -0.04 0.00 -0.06 0.00 0.08 0.00 22 1 0.00 -0.13 0.00 -0.14 0.00 -0.07 0.00 0.08 0.00 23 1 0.00 0.18 0.00 0.00 0.00 0.06 0.00 -0.13 0.00 25 26 27 A A A Frequencies -- 885.0226 917.3016 931.1904 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0529 IR Inten -- 50.6580 3.7004 3.0085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.00 0.00 0.01 0.09 -0.03 0.09 2 1 0.32 0.02 -0.31 0.02 0.00 -0.01 0.16 0.12 0.15 3 6 -0.08 0.00 0.04 0.00 0.00 0.01 -0.09 -0.03 -0.09 4 1 0.32 -0.02 -0.31 0.02 0.00 -0.01 -0.16 0.12 -0.15 5 6 0.09 -0.02 -0.08 0.00 0.00 -0.01 -0.01 0.00 0.00 6 6 0.00 0.02 0.03 -0.01 0.00 0.01 0.13 -0.03 0.08 7 1 0.32 -0.09 -0.18 0.05 -0.04 -0.04 -0.20 0.22 0.38 8 6 0.00 -0.02 0.03 -0.01 0.00 0.01 -0.13 -0.03 -0.08 9 1 0.32 0.09 -0.18 0.05 0.04 -0.04 0.20 0.22 -0.38 10 6 0.09 0.02 -0.08 0.00 0.00 -0.01 0.01 0.00 0.00 11 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.01 12 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.01 13 6 -0.01 -0.05 -0.01 0.03 -0.13 0.03 -0.01 -0.04 -0.01 14 6 -0.03 0.01 0.01 0.04 0.00 -0.05 -0.05 0.01 0.03 15 6 -0.03 -0.01 0.01 0.04 0.00 -0.05 0.05 0.01 -0.03 16 6 -0.01 0.05 -0.01 0.03 0.13 0.03 0.01 -0.04 0.01 17 1 -0.23 -0.03 0.04 0.35 -0.20 0.06 0.13 -0.06 -0.04 18 1 0.21 0.10 -0.01 -0.32 0.12 0.19 0.29 0.11 -0.03 19 1 0.21 -0.10 -0.01 -0.32 -0.12 0.19 -0.29 0.11 0.03 20 1 -0.23 0.03 0.04 0.35 0.20 0.06 -0.13 -0.06 0.04 21 6 0.02 0.00 0.05 -0.14 0.00 0.02 0.00 0.02 0.00 22 1 0.14 0.00 0.06 0.26 0.00 0.03 0.00 0.07 0.00 23 1 -0.02 0.00 -0.09 -0.24 0.00 -0.38 0.00 0.28 0.00 28 29 30 A A A Frequencies -- 968.8320 980.3937 984.5647 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2059 6.0753 1.2534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.03 -0.01 0.04 0.00 0.00 -0.01 2 1 -0.05 -0.03 -0.05 0.07 0.05 0.06 -0.01 0.01 0.01 3 6 0.03 0.01 0.03 -0.03 -0.01 -0.04 0.00 0.00 -0.01 4 1 0.05 -0.03 0.05 -0.07 0.05 -0.06 -0.01 -0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 6 6 -0.03 0.02 -0.03 0.03 -0.01 0.04 0.01 0.01 -0.01 7 1 -0.08 -0.02 -0.03 0.06 0.04 0.06 -0.04 0.05 0.05 8 6 0.03 0.02 0.03 -0.03 -0.01 -0.04 0.01 -0.01 -0.01 9 1 0.08 -0.02 0.03 -0.06 0.04 -0.06 -0.04 -0.05 0.05 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 11 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.03 0.00 -0.02 -0.03 0.14 0.01 0.04 -0.09 0.03 14 6 -0.10 -0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.03 0.02 15 6 0.10 -0.01 -0.03 0.01 -0.02 0.02 -0.02 -0.03 0.02 16 6 -0.03 0.00 0.02 0.03 0.14 -0.01 0.04 0.09 0.03 17 1 -0.28 0.02 0.09 -0.14 0.19 -0.08 -0.10 -0.18 0.46 18 1 0.58 0.05 -0.19 -0.02 -0.20 -0.16 0.20 0.15 0.03 19 1 -0.58 0.05 0.19 0.02 -0.20 0.16 0.20 -0.15 0.03 20 1 0.28 0.02 -0.09 0.14 0.19 0.08 -0.10 0.18 0.46 21 6 0.00 -0.01 0.00 0.00 -0.15 0.00 -0.03 0.00 -0.19 22 1 0.00 0.00 0.00 0.00 -0.67 0.00 -0.44 0.00 -0.22 23 1 0.00 -0.14 0.00 0.00 -0.41 0.00 0.08 0.00 0.22 31 32 33 A A A Frequencies -- 1005.1693 1017.9253 1029.6387 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0678 1.0573 0.9192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.03 -0.02 0.06 0.09 -0.01 -0.06 2 1 -0.02 0.09 0.04 0.18 0.06 -0.01 -0.49 0.00 0.48 3 6 -0.01 -0.01 -0.03 -0.03 -0.02 -0.06 -0.09 -0.01 0.06 4 1 -0.02 -0.09 0.04 -0.18 0.06 0.01 0.49 0.00 -0.48 5 6 0.01 0.00 0.05 0.02 0.01 0.01 0.01 0.00 0.00 6 6 0.04 0.02 -0.02 -0.02 -0.01 0.07 0.00 0.00 0.01 7 1 -0.21 0.25 0.23 0.58 -0.09 -0.23 0.11 -0.02 -0.04 8 6 0.04 -0.02 -0.02 0.02 -0.01 -0.07 0.00 0.00 -0.01 9 1 -0.21 -0.25 0.23 -0.58 -0.09 0.23 -0.11 -0.02 0.04 10 6 0.01 0.00 0.05 -0.02 0.01 -0.01 -0.01 0.00 0.00 11 8 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 12 8 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 13 6 0.07 0.00 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 14 6 -0.03 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.07 0.00 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 1 -0.38 0.02 0.16 -0.02 -0.03 0.09 0.00 -0.01 0.02 18 1 0.10 0.10 0.00 0.09 -0.01 -0.05 0.02 0.00 -0.01 19 1 0.10 -0.10 0.00 -0.09 -0.01 0.05 -0.02 0.00 0.01 20 1 -0.38 -0.02 0.16 0.02 -0.03 -0.09 0.00 -0.01 -0.02 21 6 -0.07 0.00 0.09 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.33 0.00 0.11 0.00 0.23 0.00 0.00 0.04 0.00 23 1 -0.17 0.00 -0.31 0.00 -0.12 0.00 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1082.3462 1099.0053 1109.1343 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9888 0.4687 19.1993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 2 1 0.11 0.35 0.10 -0.01 0.00 -0.01 -0.05 -0.15 -0.05 3 6 -0.04 -0.03 -0.04 0.00 0.00 0.00 0.01 0.01 0.01 4 1 0.11 -0.35 0.10 0.01 0.00 0.01 -0.05 0.15 -0.05 5 6 0.07 -0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 6 6 -0.04 0.06 -0.03 0.00 0.00 0.00 0.03 -0.01 0.01 7 1 0.17 0.44 0.11 -0.06 0.01 0.03 -0.10 -0.05 0.03 8 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 0.03 0.01 0.01 9 1 0.17 -0.44 0.11 0.06 0.01 -0.03 -0.10 0.05 0.03 10 6 0.07 0.01 0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.05 -0.03 0.00 0.04 0.04 0.05 -0.02 -0.01 -0.03 14 6 0.02 -0.01 0.03 -0.02 -0.03 -0.03 0.03 0.03 0.05 15 6 0.02 0.01 0.03 0.02 -0.03 0.03 0.03 -0.03 0.05 16 6 -0.05 0.03 0.00 -0.04 0.04 -0.05 -0.02 0.01 -0.03 17 1 0.12 0.00 -0.24 0.15 -0.08 0.49 -0.11 0.08 -0.34 18 1 -0.02 0.04 0.09 -0.05 -0.31 -0.24 0.06 0.44 0.35 19 1 -0.02 -0.04 0.09 0.05 -0.31 0.24 0.06 -0.44 0.35 20 1 0.12 0.00 -0.24 -0.15 -0.08 -0.49 -0.11 -0.08 -0.34 21 6 0.02 0.00 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.03 22 1 -0.10 0.00 -0.04 0.00 0.00 0.00 -0.05 0.00 -0.04 23 1 0.05 0.00 0.09 0.00 0.37 0.00 -0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1129.6452 1145.7206 1165.0069 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0042 1.6971 13.9210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 0.04 0.10 0.04 0.01 0.01 0.01 0.18 0.47 0.21 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 0.04 -0.10 0.04 -0.01 0.01 -0.01 0.18 -0.47 0.21 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 6 6 -0.02 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.05 -0.02 7 1 0.09 0.04 -0.03 -0.13 0.04 0.07 -0.18 -0.36 -0.14 8 6 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 0.05 -0.02 9 1 0.09 -0.04 -0.03 0.13 0.04 -0.07 -0.18 0.36 -0.14 10 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.02 0.13 0.06 -0.05 0.01 0.05 0.01 0.00 -0.01 14 6 -0.03 0.14 -0.12 0.01 0.00 0.00 0.00 -0.01 0.01 15 6 -0.03 -0.14 -0.12 -0.01 0.00 0.00 0.00 0.01 0.01 16 6 -0.02 -0.13 0.06 0.05 0.01 -0.05 0.01 0.00 -0.01 17 1 0.27 0.05 0.29 0.17 -0.03 0.09 -0.07 0.02 -0.04 18 1 -0.01 0.48 0.11 0.01 -0.11 -0.08 0.02 0.05 0.05 19 1 -0.01 -0.48 0.11 -0.01 -0.11 0.08 0.02 -0.05 0.05 20 1 0.27 -0.05 0.29 -0.17 -0.03 -0.09 -0.07 -0.02 -0.04 21 6 0.05 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 -0.01 22 1 0.07 0.00 0.06 0.00 0.47 0.00 0.00 0.00 -0.01 23 1 0.07 0.00 0.10 0.00 -0.78 0.00 -0.02 0.00 -0.04 40 41 42 A A A Frequencies -- 1246.1231 1297.9137 1322.9621 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5197 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.18 0.35 0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.18 0.35 -0.21 0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.12 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.29 -0.37 -0.17 0.02 0.03 0.01 0.00 0.03 0.02 8 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.29 -0.37 0.17 -0.02 0.03 -0.01 0.00 0.03 -0.02 10 6 -0.12 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 11 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.01 -0.01 0.01 -0.06 0.00 0.06 -0.08 0.10 14 6 0.00 0.00 -0.01 -0.02 -0.01 -0.06 0.00 0.07 -0.01 15 6 0.00 0.00 0.01 0.02 -0.01 0.06 0.00 0.07 0.01 16 6 -0.01 -0.01 0.01 -0.01 -0.06 0.00 -0.06 -0.08 -0.10 17 1 -0.01 -0.01 0.01 0.11 -0.11 0.12 -0.18 0.09 -0.44 18 1 -0.01 0.02 0.01 0.01 0.15 0.05 -0.07 -0.37 -0.32 19 1 0.01 0.02 -0.01 -0.01 0.15 -0.05 0.07 -0.37 0.32 20 1 0.01 -0.01 -0.01 -0.11 -0.11 -0.12 0.18 0.09 0.44 21 6 0.00 0.02 0.00 0.00 0.22 0.00 0.00 0.06 0.00 22 1 0.00 -0.07 0.00 0.00 -0.82 0.00 0.00 -0.04 0.00 23 1 0.00 0.05 0.00 0.00 -0.37 0.00 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1323.1237 1391.4268 1392.5061 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2356 0.9479 22.6361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 2 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.02 -0.01 3 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 0.00 0.01 0.00 4 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.02 -0.01 5 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 6 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 7 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.16 0.05 8 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.10 0.00 9 1 -0.21 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.16 0.05 10 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 11 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 12 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.12 -0.12 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 17 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.35 18 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 19 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 20 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.32 -0.25 -0.35 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 22 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 23 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 46 47 48 A A A Frequencies -- 1409.7074 1464.4829 1497.1433 Red. masses -- 2.3983 3.1470 1.5027 Frc consts -- 2.8081 3.9766 1.9845 IR Inten -- 0.7329 13.2139 4.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.07 -0.11 0.01 0.03 0.00 0.00 -0.01 0.00 2 1 0.12 0.50 0.16 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.10 -0.07 0.11 0.01 -0.03 0.00 0.00 0.01 0.00 4 1 -0.12 0.50 -0.16 0.00 -0.02 0.00 0.00 0.00 0.00 5 6 -0.09 0.00 -0.09 -0.02 0.01 -0.01 0.00 -0.01 0.00 6 6 0.08 0.06 0.10 0.05 0.24 0.01 -0.01 -0.09 -0.01 7 1 -0.06 -0.37 -0.10 -0.20 -0.19 -0.16 0.08 0.08 0.07 8 6 -0.08 0.06 -0.10 0.05 -0.24 0.01 -0.01 0.09 -0.01 9 1 0.06 -0.37 0.10 -0.20 0.19 -0.16 0.08 -0.08 0.07 10 6 0.09 0.00 0.09 -0.02 -0.01 -0.01 0.00 0.01 0.00 11 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 12 8 -0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.02 0.00 13 6 -0.01 0.00 0.01 0.04 -0.03 0.13 0.01 -0.02 0.00 14 6 0.00 0.00 0.00 -0.01 0.12 -0.04 0.00 0.10 0.02 15 6 0.00 0.00 0.00 -0.01 -0.12 -0.04 0.00 -0.10 0.02 16 6 0.01 0.00 -0.01 0.04 0.03 0.13 0.01 0.02 0.00 17 1 0.02 0.00 -0.01 -0.12 0.12 -0.38 -0.03 0.01 -0.09 18 1 0.00 -0.01 -0.01 -0.08 -0.15 -0.25 -0.04 -0.08 -0.12 19 1 0.00 -0.01 0.01 -0.08 0.15 -0.25 -0.04 0.08 -0.12 20 1 -0.02 0.00 0.01 -0.12 -0.12 -0.38 -0.03 -0.01 -0.09 21 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.06 0.00 0.05 22 1 0.00 -0.01 0.00 -0.20 0.00 -0.05 -0.66 0.00 -0.01 23 1 0.00 -0.05 0.00 -0.06 0.00 -0.14 -0.15 0.00 -0.64 49 50 51 A A A Frequencies -- 1509.0761 1509.5957 1670.3120 Red. masses -- 3.2082 2.0360 7.8221 Frc consts -- 4.3046 2.7337 12.8578 IR Inten -- 15.2190 0.7043 22.8154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.53 0.05 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.12 -0.33 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.53 0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.12 -0.33 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.09 0.00 6 6 0.01 0.00 0.00 -0.01 -0.10 -0.01 0.00 -0.03 0.00 7 1 -0.04 0.00 0.02 0.04 0.06 0.07 0.03 0.02 0.02 8 6 -0.01 0.00 0.00 -0.01 0.10 -0.01 0.00 0.03 0.00 9 1 0.04 0.00 -0.02 0.04 -0.06 0.07 0.03 -0.02 0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.09 0.00 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.12 -0.02 12 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.12 -0.02 13 6 0.06 0.04 0.18 0.00 -0.05 0.01 0.00 0.00 0.00 14 6 -0.06 -0.09 -0.22 0.01 0.17 0.03 0.00 0.00 0.00 15 6 0.06 -0.09 0.22 0.01 -0.17 0.03 0.00 0.00 0.00 16 6 -0.06 0.04 -0.18 0.00 0.05 0.01 0.00 0.00 0.00 17 1 -0.09 0.17 -0.16 -0.06 0.00 -0.19 -0.01 0.00 0.00 18 1 0.03 0.50 0.17 -0.05 -0.17 -0.22 0.00 0.00 0.00 19 1 -0.03 0.50 -0.17 -0.05 0.17 -0.22 0.00 0.00 0.00 20 1 0.09 0.17 0.16 -0.06 0.00 -0.19 -0.01 0.00 0.00 21 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 22 1 0.00 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.08 0.00 0.10 0.00 0.52 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1748.6265 1750.6743 3018.9315 Red. masses -- 10.7583 9.9710 1.0716 Frc consts -- 19.3814 18.0053 5.7545 IR Inten -- 397.1858 82.1309 16.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.16 0.02 0.00 0.00 0.00 2 1 0.08 0.18 0.10 -0.11 -0.19 -0.16 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 -0.16 0.02 0.00 0.00 0.00 4 1 -0.08 0.18 -0.10 -0.11 0.19 -0.16 0.00 0.00 0.00 5 6 0.07 0.52 -0.04 0.07 0.49 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 -0.02 -0.08 -0.01 0.00 0.00 0.00 7 1 0.09 0.18 0.08 0.10 0.18 0.07 0.00 0.00 0.00 8 6 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.00 0.00 0.00 9 1 -0.09 0.18 -0.08 0.10 -0.18 0.07 0.00 0.00 0.00 10 6 -0.07 0.52 0.04 0.07 -0.49 -0.04 0.00 0.00 0.00 11 8 -0.04 -0.33 0.03 -0.04 -0.30 0.03 0.00 0.00 0.00 12 8 0.04 -0.33 -0.03 -0.04 0.30 0.03 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 -0.03 0.00 0.01 0.03 -0.01 0.00 0.00 0.01 0.01 18 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.03 0.00 -0.01 0.03 0.01 0.00 0.00 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 -0.01 22 1 0.00 -0.01 0.00 -0.02 0.00 0.00 0.03 0.00 -0.16 23 1 0.00 0.02 0.00 0.00 0.00 -0.02 -0.95 0.00 0.26 55 56 57 A A A Frequencies -- 3140.6544 3189.0908 3189.9312 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7708 2.1572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.04 2 1 0.00 0.00 0.00 -0.08 0.07 -0.08 0.40 -0.37 0.43 3 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.03 0.04 4 1 0.00 0.00 0.00 0.08 0.07 0.08 -0.40 -0.37 -0.43 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 0.02 -0.03 0.05 0.00 -0.01 0.01 7 1 0.01 -0.02 0.03 -0.24 0.34 -0.55 -0.05 0.06 -0.10 8 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.01 -0.01 9 1 0.01 0.02 0.03 0.24 0.34 0.55 0.05 0.07 0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 21 6 -0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.14 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8790 3208.8174 3220.9536 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6045 6.6604 6.6419 IR Inten -- 7.0844 8.2255 0.0193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 2 1 0.09 -0.09 0.10 0.39 -0.36 0.43 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 4 1 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.23 -0.34 0.54 -0.06 0.08 -0.13 0.01 -0.01 0.02 8 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.23 0.34 0.54 -0.06 -0.08 -0.13 -0.01 -0.01 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 17 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.06 -0.39 -0.10 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.17 0.33 -0.44 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.17 0.33 0.44 20 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 0.06 -0.39 0.10 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 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 -- 3228.7818 3237.0322 3247.0074 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7556 6.6467 3.2336 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 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 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 0.03 0.01 0.01 0.02 0.00 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 -0.03 -0.01 14 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 0.02 -0.03 0.04 15 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 0.02 0.03 0.04 16 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 0.03 -0.01 17 1 0.09 0.58 0.14 0.08 0.55 0.14 0.05 0.34 0.09 18 1 0.11 -0.21 0.27 -0.12 0.23 -0.31 -0.18 0.35 -0.46 19 1 0.11 0.21 0.27 0.12 0.23 0.31 -0.18 -0.35 -0.46 20 1 0.09 -0.58 0.14 -0.08 0.55 -0.14 0.05 -0.34 0.09 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 23 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.280161824.842882710.03259 X 0.99941 0.00000 0.03446 Y 0.00000 1.00000 0.00000 Z -0.03446 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05014 0.04746 0.03196 Rotational constants (GHZ): 1.04485 0.98898 0.66595 1 imaginary frequencies ignored. Zero-point vibrational energy 475618.8 (Joules/Mol) 113.67562 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.23 145.43 182.68 191.01 266.78 (Kelvin) 392.85 409.36 580.04 627.42 655.69 680.29 687.53 819.81 842.85 906.46 1096.09 1116.69 1118.51 1140.44 1162.91 1163.37 1222.09 1231.19 1273.35 1319.79 1339.77 1393.93 1410.57 1416.57 1446.21 1464.57 1481.42 1557.25 1581.22 1595.79 1625.31 1648.43 1676.18 1792.89 1867.41 1903.45 1903.68 2001.95 2003.50 2028.25 2107.06 2154.05 2171.22 2171.97 2403.20 2515.88 2518.83 4343.56 4518.70 4588.38 4589.59 4608.22 4616.77 4634.23 4645.49 4657.36 4671.71 Zero-point correction= 0.181154 (Hartree/Particle) Thermal correction to Energy= 0.191373 Thermal correction to Enthalpy= 0.192317 Thermal correction to Gibbs Free Energy= 0.145293 Sum of electronic and zero-point Energies= -575.347994 Sum of electronic and thermal Energies= -575.337775 Sum of electronic and thermal Enthalpies= -575.336830 Sum of electronic and thermal Free Energies= -575.383855 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.088 40.753 98.971 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.525 Vibrational 118.311 34.791 27.076 Vibration 1 0.600 1.960 3.805 Vibration 2 0.604 1.948 3.433 Vibration 3 0.611 1.926 2.992 Vibration 4 0.613 1.921 2.906 Vibration 5 0.631 1.860 2.273 Vibration 6 0.676 1.723 1.577 Vibration 7 0.683 1.702 1.506 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.392 0.839 Vibration 10 0.814 1.348 0.779 Vibration 11 0.830 1.310 0.730 Vibration 12 0.834 1.299 0.716 Vibration 13 0.926 1.097 0.505 Vibration 14 0.943 1.062 0.475 Q Log10(Q) Ln(Q) Total Bot 0.147925D-66 -66.829958 -153.881665 Total V=0 0.312428D+17 16.494750 37.980566 Vib (Bot) 0.156632D-80 -80.805120 -186.060664 Vib (Bot) 1 0.246305D+01 0.391473 0.901401 Vib (Bot) 2 0.202994D+01 0.307484 0.708007 Vib (Bot) 3 0.160688D+01 0.205983 0.474294 Vib (Bot) 4 0.153450D+01 0.185966 0.428203 Vib (Bot) 5 0.108117D+01 0.033893 0.078041 Vib (Bot) 6 0.706692D+00 -0.150770 -0.347160 Vib (Bot) 7 0.674113D+00 -0.171267 -0.394358 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818502 Vib (Bot) 9 0.397656D+00 -0.400493 -0.922169 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355886D+00 -0.448690 -1.033146 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048004 Vib (Bot) 13 0.270161D+00 -0.568377 -1.308737 Vib (Bot) 14 0.258604D+00 -0.587364 -1.352456 Vib (V=0) 0.330818D+03 2.519589 5.801567 Vib (V=0) 1 0.301329D+01 0.479041 1.103032 Vib (V=0) 2 0.259061D+01 0.413403 0.951895 Vib (V=0) 3 0.218287D+01 0.339028 0.780642 Vib (V=0) 4 0.211390D+01 0.325085 0.748536 Vib (V=0) 5 0.169119D+01 0.228191 0.525430 Vib (V=0) 6 0.136569D+01 0.135351 0.311658 Vib (V=0) 7 0.133930D+01 0.126879 0.292149 Vib (V=0) 8 0.116675D+01 0.066980 0.154226 Vib (V=0) 9 0.113885D+01 0.056467 0.130020 Vib (V=0) 10 0.112472D+01 0.051046 0.117537 Vib (V=0) 11 0.111372D+01 0.046777 0.107707 Vib (V=0) 12 0.111069D+01 0.045594 0.104984 Vib (V=0) 13 0.106832D+01 0.028701 0.066087 Vib (V=0) 14 0.106292D+01 0.026500 0.061018 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.104623D+07 6.019628 13.860705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002887 0.000002942 0.000001921 2 1 0.000000142 -0.000000432 0.000001152 3 6 0.000002722 -0.000003486 0.000002083 4 1 0.000000508 0.000000739 0.000000833 5 6 -0.000000429 0.000001560 0.000002641 6 6 0.000005842 -0.000010135 0.000009762 7 1 -0.000001102 0.000000241 -0.000000327 8 6 0.000005828 0.000010452 0.000008507 9 1 -0.000000874 -0.000000342 0.000000515 10 6 0.000000098 -0.000001460 0.000002763 11 8 -0.000001001 0.000000124 0.000001439 12 8 -0.000001050 -0.000000052 0.000001334 13 6 0.000000160 -0.000006469 -0.000014800 14 6 -0.000007280 -0.000004571 -0.000005590 15 6 -0.000006847 0.000004646 -0.000003999 16 6 0.000000122 0.000005571 -0.000016195 17 1 0.000000426 0.000001137 0.000003695 18 1 -0.000001220 0.000000240 0.000000425 19 1 -0.000001033 0.000000021 0.000000111 20 1 0.000000619 -0.000000686 0.000004073 21 6 0.000002689 -0.000000041 0.000000889 22 1 -0.000000949 -0.000000039 -0.000000861 23 1 -0.000000258 0.000000038 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016195 RMS 0.000004361 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013308 RMS 0.000003002 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 --- -0.02348 0.00351 0.00502 0.00605 0.00847 Eigenvalues --- 0.01246 0.01268 0.01437 0.01553 0.01665 Eigenvalues --- 0.01986 0.02146 0.02218 0.02538 0.02601 Eigenvalues --- 0.03066 0.03430 0.03573 0.03624 0.03884 Eigenvalues --- 0.04251 0.04284 0.04944 0.05151 0.05420 Eigenvalues --- 0.06068 0.07194 0.07527 0.07939 0.08931 Eigenvalues --- 0.10263 0.10330 0.10979 0.11918 0.13571 Eigenvalues --- 0.15563 0.15939 0.17624 0.20708 0.21717 Eigenvalues --- 0.22922 0.25020 0.25723 0.28518 0.30681 Eigenvalues --- 0.31427 0.31663 0.32534 0.33877 0.34929 Eigenvalues --- 0.35999 0.36055 0.36200 0.36213 0.36761 Eigenvalues --- 0.36765 0.36817 0.37099 0.39334 0.43233 Eigenvalues --- 0.55729 0.81313 0.81378 Eigenvectors required to have negative eigenvalues: R13 R10 D23 D19 D80 1 -0.57025 -0.57024 -0.14771 0.14771 -0.14535 D61 D16 D40 R9 D82 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 Angle between quadratic step and forces= 69.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012375 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R2 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R3 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R4 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R5 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R6 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R7 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R8 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R9 2.66467 0.00001 0.00000 -0.00003 -0.00003 2.66464 R10 4.16606 -0.00001 0.00000 0.00023 0.00023 4.16628 R11 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R12 2.79741 0.00000 0.00000 0.00000 0.00000 2.79741 R13 4.16607 -0.00001 0.00000 0.00021 0.00021 4.16628 R14 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R15 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R16 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R17 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R18 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R19 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R20 2.65628 0.00000 0.00000 -0.00004 -0.00004 2.65625 R21 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R22 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R23 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R24 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R25 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A1 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A2 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A3 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A4 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A5 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A6 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A7 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A8 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A10 1.99032 0.00000 0.00000 0.00003 0.00003 1.99034 A11 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A12 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A13 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A14 1.59929 0.00000 0.00000 -0.00003 -0.00003 1.59927 A15 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A16 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A17 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A18 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A19 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A20 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A21 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A22 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A23 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A24 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A25 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A26 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A27 1.55569 0.00001 0.00000 0.00004 0.00004 1.55572 A28 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A29 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A30 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A31 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A32 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A33 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A34 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A35 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A36 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A37 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A38 1.77785 0.00000 0.00000 0.00004 0.00004 1.77789 A39 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A40 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A41 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A42 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A43 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A44 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A45 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A46 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A47 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A48 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D3 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D6 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 D7 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D8 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D9 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D10 -2.95591 0.00000 0.00000 0.00001 0.00001 -2.95590 D11 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D12 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D13 -2.86524 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D14 -0.17607 0.00000 0.00000 0.00000 0.00000 -0.17608 D15 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D16 0.26902 0.00000 0.00000 -0.00012 -0.00012 0.26890 D17 2.95818 0.00000 0.00000 -0.00001 -0.00001 2.95818 D18 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D19 -2.66304 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 2.66305 0.00000 0.00000 0.00012 0.00012 2.66317 D24 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D25 1.72463 0.00000 0.00000 -0.00004 -0.00004 1.72460 D26 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D29 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D30 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D31 -2.99113 0.00000 0.00000 0.00006 0.00006 -2.99107 D32 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D33 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D34 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D35 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D36 -0.68136 0.00000 0.00000 0.00002 0.00002 -0.68134 D37 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D38 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D39 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D40 -0.26903 0.00000 0.00000 0.00013 0.00013 -0.26890 D41 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D42 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D43 -1.18011 0.00000 0.00000 -0.00005 -0.00005 -1.18017 D44 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D45 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D46 2.99114 0.00000 0.00000 -0.00007 -0.00007 2.99107 D47 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D48 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D49 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D50 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D51 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D52 1.27541 0.00001 0.00000 0.00009 0.00009 1.27550 D53 -1.73696 0.00000 0.00000 0.00011 0.00011 -1.73686 D54 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D55 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D56 -0.34080 0.00000 0.00000 0.00010 0.00010 -0.34071 D57 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D58 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D59 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D60 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D61 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D62 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D63 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D64 -3.07871 0.00000 0.00000 -0.00003 -0.00003 -3.07874 D65 -0.88922 0.00000 0.00000 -0.00001 -0.00001 -0.88923 D66 1.23149 0.00000 0.00000 -0.00002 -0.00002 1.23147 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D69 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.27542 0.00000 0.00000 -0.00008 -0.00008 -1.27550 D72 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D73 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D74 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D75 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D76 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D77 1.26847 -0.00001 0.00000 -0.00004 -0.00004 1.26844 D78 -0.92102 -0.00001 0.00000 -0.00006 -0.00006 -0.92108 D79 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D80 -0.51167 0.00000 0.00000 0.00014 0.00014 -0.51153 D81 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D82 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D83 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D84 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D85 -1.23149 0.00000 0.00000 0.00003 0.00003 -1.23147 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.941917D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3449 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0873 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4885 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4803 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2273 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0862 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R10 R(6,16) 2.2046 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0862 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4803 -DE/DX = 0.0 ! ! R13 R(8,13) 2.2046 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2273 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4056 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0847 -DE/DX = 0.0 ! ! R17 R(13,21) 1.5122 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0844 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4056 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0844 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0847 -DE/DX = 0.0 ! ! R23 R(16,21) 1.5122 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0914 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.2792 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.6616 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.9823 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.2792 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9823 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.6616 -DE/DX = 0.0 ! ! A7 A(3,5,6) 116.5079 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.7135 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.7772 -DE/DX = 0.0 ! ! A10 A(5,6,7) 114.0367 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.7027 -DE/DX = 0.0 ! ! A12 A(5,6,16) 99.4672 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.8869 -DE/DX = 0.0 ! ! A14 A(7,6,16) 91.6328 -DE/DX = 0.0 ! ! A15 A(8,6,16) 101.761 -DE/DX = 0.0 ! ! A16 A(6,8,9) 119.8867 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.7027 -DE/DX = 0.0 ! ! A18 A(6,8,13) 101.7609 -DE/DX = 0.0 ! ! A19 A(9,8,10) 114.0366 -DE/DX = 0.0 ! ! A20 A(9,8,13) 91.6331 -DE/DX = 0.0 ! ! A21 A(10,8,13) 99.4675 -DE/DX = 0.0 ! ! A22 A(1,10,8) 116.5079 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.7135 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.7772 -DE/DX = 0.0 ! ! A25 A(8,13,14) 101.7445 -DE/DX = 0.0 ! ! A26 A(8,13,17) 101.8638 -DE/DX = 0.0 ! ! A27 A(8,13,21) 89.1342 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.1176 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4775 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.7412 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.8766 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1738 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4945 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.8766 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4945 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1738 -DE/DX = 0.0 ! ! A37 A(6,16,15) 101.7446 -DE/DX = 0.0 ! ! A38 A(6,16,20) 101.8633 -DE/DX = 0.0 ! ! A39 A(6,16,21) 89.1344 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.1177 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4775 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.7412 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.5309 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.1379 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.3244 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.138 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.3244 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.8709 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 176.6696 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -176.6696 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 172.8955 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -7.5154 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -10.2281 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 169.3611 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 10.228 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -169.3611 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -172.8956 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 7.5153 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -164.1659 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -10.0883 -DE/DX = 0.0 ! ! D15 D(3,5,6,16) 99.7492 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 15.4139 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 169.4915 -DE/DX = 0.0 ! ! D18 D(11,5,6,16) -80.6709 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -152.5812 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) -0.0001 -DE/DX = 0.0 ! ! D21 D(5,6,8,13) 108.6046 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 0.0004 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 152.5815 -DE/DX = 0.0 ! ! D24 D(7,6,8,13) -98.8138 -DE/DX = 0.0 ! ! D25 D(16,6,8,9) 98.8143 -DE/DX = 0.0 ! ! D26 D(16,6,8,10) -108.6046 -DE/DX = 0.0 ! ! D27 D(16,6,8,13) 0.0001 -DE/DX = 0.0 ! ! D28 D(5,6,16,15) -56.6794 -DE/DX = 0.0 ! ! D29 D(5,6,16,20) 72.3017 -DE/DX = 0.0 ! ! D30 D(5,6,16,21) -163.3337 -DE/DX = 0.0 ! ! D31 D(7,6,16,15) -171.3793 -DE/DX = 0.0 ! ! D32 D(7,6,16,20) -42.3982 -DE/DX = 0.0 ! ! D33 D(7,6,16,21) 81.9664 -DE/DX = 0.0 ! ! D34 D(8,6,16,15) 67.6155 -DE/DX = 0.0 ! ! D35 D(8,6,16,20) -163.4034 -DE/DX = 0.0 ! ! D36 D(8,6,16,21) -39.0388 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 10.0885 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -169.4914 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 164.1656 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -15.4143 -DE/DX = 0.0 ! ! D41 D(13,8,10,1) -99.749 -DE/DX = 0.0 ! ! D42 D(13,8,10,12) 80.6711 -DE/DX = 0.0 ! ! D43 D(6,8,13,14) -67.6155 -DE/DX = 0.0 ! ! D44 D(6,8,13,17) 163.4033 -DE/DX = 0.0 ! ! D45 D(6,8,13,21) 39.0387 -DE/DX = 0.0 ! ! D46 D(9,8,13,14) 171.3794 -DE/DX = 0.0 ! ! D47 D(9,8,13,17) 42.3982 -DE/DX = 0.0 ! ! D48 D(9,8,13,21) -81.9664 -DE/DX = 0.0 ! ! D49 D(10,8,13,14) 56.6794 -DE/DX = 0.0 ! ! D50 D(10,8,13,17) -72.3018 -DE/DX = 0.0 ! ! D51 D(10,8,13,21) 163.3336 -DE/DX = 0.0 ! ! D52 D(8,13,14,15) 73.0755 -DE/DX = 0.0 ! ! D53 D(8,13,14,18) -99.5206 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -173.6904 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.7134 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.5266 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 167.8772 -DE/DX = 0.0 ! ! D58 D(8,13,21,16) -72.6778 -DE/DX = 0.0 ! ! D59 D(8,13,21,22) 52.7709 -DE/DX = 0.0 ! ! D60 D(8,13,21,23) 174.2785 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 29.3168 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.7656 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.7269 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -176.3971 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -50.9484 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 70.5592 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0002 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.5666 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.5668 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,6) -73.0761 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 173.6905 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.5263 -DE/DX = 0.0 ! ! D74 D(19,15,16,6) 99.5203 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.7132 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -167.8773 -DE/DX = 0.0 ! ! D77 D(6,16,21,13) 72.678 -DE/DX = 0.0 ! ! D78 D(6,16,21,22) -52.7707 -DE/DX = 0.0 ! ! D79 D(6,16,21,23) -174.2783 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -29.3167 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.7655 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.727 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 176.3968 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 50.9481 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -70.5595 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d)|C11H10O2|MDF14|14- Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-1.910101,0.672465,0.721654|H,- 2.531692,1.253154,1.398966|C,-1.910093,-0.672484,0.721654|H,-2.531678, -1.253181,1.398966|C,-1.111887,-1.460874,-0.256581|C,-0.138813,-0.7050 39,-1.077071|H,0.22073,-1.24627,-1.94747|C,-0.138821,0.705041,-1.07707 |H,0.220711,1.246275,-1.947473|C,-1.111905,1.460864,-0.256581|O,-1.273 915,-2.672471,-0.366122|O,-1.273948,2.672459,-0.366122|C,1.706181,1.15 4407,0.042865|C,1.376647,0.699633,1.331442|C,1.376647,-0.699623,1.3314 38|C,1.706185,-1.15439,0.042861|H,1.872877,2.195791,-0.210635|H,1.0490 7,1.329276,2.151337|H,1.04907,-1.329271,2.15133|H,1.872881,-2.195773,- 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 09:20:21 2016.