Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2876. 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 04-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\2\endo\JFA14 DA TS endo REAL.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 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 1.70618 1.1544 0.04286 C 1.37665 0.69963 1.33144 C 1.37665 -0.69963 1.33144 C 1.70618 -1.1544 0.04286 H 1.87288 2.19579 -0.21064 H 1.04907 1.32927 2.15134 H 1.04907 -1.32927 2.15133 H 1.87288 -2.19578 -0.21064 C 2.38585 0.00001 -0.65862 H 2.33058 0.00001 -1.74858 H 3.45104 0.00001 -0.37383 C -0.13882 0.70504 -1.07707 C -0.13882 -0.70504 -1.07707 C -1.11189 -1.46087 -0.25658 C -1.9101 -0.67248 0.72166 C -1.9101 0.67247 0.72166 C -1.1119 1.46087 -0.25658 H 0.22072 1.24627 -1.94747 H 0.22072 -1.24627 -1.94747 H -2.53168 -1.25317 1.39897 H -2.53169 1.25316 1.39897 O -1.27394 2.67246 -0.36612 O -1.27393 -2.67247 -0.36612 Add virtual bond connecting atoms C12 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms C13 and C4 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2046 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5122 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.2046 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4101 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4803 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4803 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4885 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.2273 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.345 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4885 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.1176 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.4775 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 101.7446 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 123.7413 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 101.8636 calculate D2E/DX2 analytically ! ! A6 A(9,1,12) 89.1343 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8766 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 125.1739 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 125.4945 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.8766 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 125.4944 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 125.1738 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 124.1177 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 106.4775 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 101.7447 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 123.7412 calculate D2E/DX2 analytically ! ! A17 A(8,4,13) 101.8635 calculate D2E/DX2 analytically ! ! A18 A(9,4,13) 89.1344 calculate D2E/DX2 analytically ! ! A19 A(1,9,4) 99.5309 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 116.1379 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 108.3244 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 116.1379 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 108.3244 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 107.8709 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 101.7609 calculate D2E/DX2 analytically ! ! A26 A(1,12,17) 99.4674 calculate D2E/DX2 analytically ! ! A27 A(1,12,18) 91.633 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 120.7027 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 119.8868 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 114.0366 calculate D2E/DX2 analytically ! ! A31 A(4,13,12) 101.761 calculate D2E/DX2 analytically ! ! A32 A(4,13,14) 99.4673 calculate D2E/DX2 analytically ! ! A33 A(4,13,19) 91.6329 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.7027 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 119.8868 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 114.0366 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 116.5079 calculate D2E/DX2 analytically ! ! A38 A(13,14,23) 122.7772 calculate D2E/DX2 analytically ! ! A39 A(15,14,23) 120.7136 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.9823 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 115.6616 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 122.2791 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9822 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 122.2792 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 115.6616 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 116.5079 calculate D2E/DX2 analytically ! ! A47 A(12,17,22) 122.7772 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 120.7135 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -173.6904 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 13.7133 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -19.5265 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 167.8772 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 73.0757 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -99.5206 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,4) 29.3168 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) 154.7656 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,11) -83.7269 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,4) -176.397 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,10) -50.9483 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,11) 70.5593 calculate D2E/DX2 analytically ! ! D13 D(12,1,9,4) -72.6779 calculate D2E/DX2 analytically ! ! D14 D(12,1,9,10) 52.7709 calculate D2E/DX2 analytically ! ! D15 D(12,1,9,11) 174.2784 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,13) -67.6155 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,17) 56.6794 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 171.3794 calculate D2E/DX2 analytically ! ! D19 D(5,1,12,13) 163.4034 calculate D2E/DX2 analytically ! ! D20 D(5,1,12,17) -72.3018 calculate D2E/DX2 analytically ! ! D21 D(5,1,12,18) 42.3982 calculate D2E/DX2 analytically ! ! D22 D(9,1,12,13) 39.0387 calculate D2E/DX2 analytically ! ! D23 D(9,1,12,17) 163.3336 calculate D2E/DX2 analytically ! ! D24 D(9,1,12,18) -81.9664 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -172.5666 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 172.5667 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 173.6904 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 19.5265 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -73.0758 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -13.7134 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -167.8773 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,13) 99.5204 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,1) -29.3168 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,10) -154.7656 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,11) 83.7269 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,1) 176.397 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,10) 50.9483 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,11) -70.5593 calculate D2E/DX2 analytically ! ! D41 D(13,4,9,1) 72.678 calculate D2E/DX2 analytically ! ! D42 D(13,4,9,10) -52.7708 calculate D2E/DX2 analytically ! ! D43 D(13,4,9,11) -174.2783 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,12) 67.6155 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,14) -56.6794 calculate D2E/DX2 analytically ! ! D46 D(3,4,13,19) -171.3794 calculate D2E/DX2 analytically ! ! D47 D(8,4,13,12) -163.4033 calculate D2E/DX2 analytically ! ! D48 D(8,4,13,14) 72.3018 calculate D2E/DX2 analytically ! ! D49 D(8,4,13,19) -42.3982 calculate D2E/DX2 analytically ! ! D50 D(9,4,13,12) -39.0388 calculate D2E/DX2 analytically ! ! D51 D(9,4,13,14) -163.3336 calculate D2E/DX2 analytically ! ! D52 D(9,4,13,19) 81.9664 calculate D2E/DX2 analytically ! ! D53 D(1,12,13,4) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,12,13,14) 108.6047 calculate D2E/DX2 analytically ! ! D55 D(1,12,13,19) -98.8141 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,4) -108.6046 calculate D2E/DX2 analytically ! ! D57 D(17,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,19) 152.5813 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,4) 98.8141 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,14) -152.5813 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,12,17,16) -99.7491 calculate D2E/DX2 analytically ! ! D63 D(1,12,17,22) 80.6711 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,16) 10.0884 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,22) -169.4914 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) 164.1657 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,22) -15.4141 calculate D2E/DX2 analytically ! ! D68 D(4,13,14,15) 99.7492 calculate D2E/DX2 analytically ! ! D69 D(4,13,14,23) -80.671 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) -10.0885 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,23) 169.4914 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) -164.1658 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,23) 15.4141 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) 10.2281 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,20) -172.8956 calculate D2E/DX2 analytically ! ! D76 D(23,14,15,16) -169.361 calculate D2E/DX2 analytically ! ! D77 D(23,14,15,20) 7.5153 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,21) 176.6696 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) -176.6696 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,21) 0.0001 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -10.228 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,22) 169.361 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) 172.8955 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,22) -7.5154 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 1.706182 1.154402 0.042863 2 6 0 1.376648 0.699630 1.331441 3 6 0 1.376649 -0.699626 1.331439 4 6 0 1.706183 -1.154395 0.042861 5 1 0 1.872877 2.195786 -0.210639 6 1 0 1.049072 1.329274 2.151336 7 1 0 1.049073 -1.329273 2.151333 8 1 0 1.872880 -2.195778 -0.210644 9 6 0 2.385846 0.000005 -0.658615 10 1 0 2.330581 0.000006 -1.748582 11 1 0 3.451035 0.000005 -0.373830 12 6 0 -0.138819 0.705040 -1.077070 13 6 0 -0.138815 -0.705039 -1.077070 14 6 0 -1.111893 -1.460871 -0.256580 15 6 0 -1.910095 -0.672479 0.721655 16 6 0 -1.910099 0.672471 0.721655 17 6 0 -1.111900 1.460867 -0.256580 18 1 0 0.220717 1.246274 -1.947472 19 1 0 0.220723 -1.246271 -1.947471 20 1 0 -2.531682 -1.253173 1.398966 21 1 0 -2.531688 1.253162 1.398967 22 8 0 -1.273939 2.672462 -0.366122 23 8 0 -1.273926 -2.672467 -0.366122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405647 0.000000 3 C 2.281762 1.399256 0.000000 4 C 2.308797 2.281763 1.405646 0.000000 5 H 1.084680 2.205161 3.317779 3.363891 0.000000 6 H 2.215408 1.084429 2.212685 3.323563 2.647343 7 H 3.323564 2.212685 1.084430 2.215407 4.322454 8 H 3.363891 3.317779 2.205161 1.084680 4.391564 9 C 1.512166 2.338435 2.338435 1.512167 2.298972 10 H 2.220761 3.299394 3.299394 2.220762 2.719598 11 H 2.133255 2.774979 2.774978 2.133256 2.708998 12 C 2.204587 2.845627 3.173428 2.848820 2.649518 13 C 2.848822 3.173428 2.845624 2.204582 3.634886 14 C 3.856276 3.658198 3.048629 2.850464 4.720392 15 C 4.108006 3.613475 3.342942 3.710859 4.838077 16 C 3.710863 3.342945 3.613475 4.108004 4.183368 17 C 2.850469 3.048633 3.658198 3.856274 3.074266 18 H 2.485253 3.519413 3.984214 3.454164 2.578332 19 H 3.454164 3.984213 3.519409 2.485247 4.194515 20 H 5.059143 4.369559 3.947914 4.450649 5.821193 21 H 4.450653 3.947917 4.369558 5.059141 4.783259 22 O 3.369406 3.714754 4.612842 4.867569 3.186510 23 O 4.867570 4.612841 3.714749 3.369400 5.798830 6 7 8 9 10 6 H 0.000000 7 H 2.658547 0.000000 8 H 4.322453 2.647343 0.000000 9 C 3.383747 3.383748 2.298973 0.000000 10 H 4.314925 4.314926 2.719598 1.091367 0.000000 11 H 3.729993 3.729993 2.708997 1.102602 1.773516 12 C 3.496192 3.996511 3.634883 2.654451 2.654419 13 C 3.996512 3.496188 2.649512 2.654450 2.654418 14 C 4.272322 3.238076 3.074259 3.811820 4.026271 15 C 3.848074 3.351423 4.183362 4.562071 4.953548 16 C 3.351428 3.848072 4.838074 4.562072 4.953549 17 C 3.238082 4.272321 4.720389 3.811821 4.026271 18 H 4.182498 4.911193 4.194513 2.811071 2.458509 19 H 4.911193 4.182493 2.578324 2.811069 2.458508 20 H 4.478492 3.659734 4.783254 5.475964 5.926138 21 H 3.659740 4.478490 5.821190 5.475964 5.926139 22 O 3.679420 5.267623 5.798828 4.541102 4.695294 23 O 5.267622 3.679412 3.186502 4.541100 4.695293 11 12 13 14 15 11 H 0.000000 12 C 3.725409 0.000000 13 C 3.725407 1.410079 0.000000 14 C 4.792517 2.512220 1.480327 0.000000 15 C 5.513079 2.875828 2.524659 1.488500 0.000000 16 C 5.513080 2.524659 2.875829 2.478956 1.344950 17 C 4.792519 1.480326 2.512220 2.921738 2.478956 18 H 3.803221 1.086186 2.166676 3.458844 3.917424 19 H 3.803218 2.166676 1.086185 2.163569 3.463215 20 H 6.364445 3.961205 3.486692 2.190838 1.087348 21 H 6.364447 3.486692 3.961206 3.481757 2.133828 22 O 5.428394 2.380062 3.633382 4.137958 3.574435 23 O 5.428390 3.633383 2.380062 1.227281 2.363879 16 17 18 19 20 16 C 0.000000 17 C 1.488500 0.000000 18 H 3.463216 2.163570 0.000000 19 H 3.917423 3.458843 2.492545 0.000000 20 H 2.133828 3.481756 5.002158 4.332946 0.000000 21 H 1.087348 2.190839 4.332948 5.002157 2.506335 22 O 2.363879 1.227281 2.601668 4.482315 4.484202 23 O 3.574435 4.137959 4.482316 2.601668 2.590730 21 22 23 21 H 0.000000 22 O 2.590730 0.000000 23 O 4.484202 5.344929 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 -1.706183 -1.154401 0.042863 2 6 0 -1.376649 -0.699629 1.331441 3 6 0 -1.376649 0.699627 1.331439 4 6 0 -1.706182 1.154396 0.042861 5 1 0 -1.872878 -2.195785 -0.210639 6 1 0 -1.049073 -1.329273 2.151336 7 1 0 -1.049072 1.329274 2.151333 8 1 0 -1.872879 2.195779 -0.210644 9 6 0 -2.385846 -0.000004 -0.658615 10 1 0 -2.330581 -0.000005 -1.748582 11 1 0 -3.451035 -0.000003 -0.373830 12 6 0 0.138818 -0.705040 -1.077070 13 6 0 0.138815 0.705039 -1.077070 14 6 0 1.111894 1.460870 -0.256580 15 6 0 1.910095 0.672478 0.721655 16 6 0 1.910098 -0.672472 0.721655 17 6 0 1.111899 -1.460868 -0.256580 18 1 0 -0.220718 -1.246274 -1.947472 19 1 0 -0.220722 1.246271 -1.947471 20 1 0 2.531683 1.253171 1.398966 21 1 0 2.531687 -1.253164 1.398967 22 8 0 1.273937 -2.672463 -0.366122 23 8 0 1.273927 2.672466 -0.366122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889842 0.6659482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.224218229757 -2.181501647814 0.080999207991 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 -3.224218229757 -2.181501647814 0.080999207991 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 -3.224218229757 -2.181501647814 0.080999207991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.224218229757 -2.181501647814 0.080999207991 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.601488701625 -1.322107489286 2.516058728852 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 C2 Shell 6 SP 3 bf 17 - 20 -2.601488701625 -1.322107489286 2.516058728852 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 C2 Shell 7 SP 1 bf 21 - 24 -2.601488701625 -1.322107489286 2.516058728852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.601488701625 -1.322107489286 2.516058728852 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.601489001684 1.322103140511 2.516054949400 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 10 SP 3 bf 32 - 35 -2.601489001684 1.322103140511 2.516054949400 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 11 SP 1 bf 36 - 39 -2.601489001684 1.322103140511 2.516054949400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.601489001684 1.322103140511 2.516054949400 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.224217496504 2.181492378614 0.080995428539 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 C4 Shell 14 SP 3 bf 47 - 50 -3.224217496504 2.181492378614 0.080995428539 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 C4 Shell 15 SP 1 bf 51 - 54 -3.224217496504 2.181492378614 0.080995428539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.224217496504 2.181492378614 0.080995428539 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.539227310574 -4.149432017604 -0.398050146148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.539227310574 -4.149432017604 -0.398050146148 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.982460489246 -2.511962582654 4.065435736575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.982460489246 -2.511962582654 4.065435736575 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.982459358648 2.511963158751 4.065430067396 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 -1.982459358648 2.511963158751 4.065430067396 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.539227990583 4.149421237438 -0.398059594779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.539227990583 4.149421237438 -0.398059594779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.508595740651 -0.000006697036 -1.244602100253 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 C9 Shell 26 SP 3 bf 70 - 73 -4.508595740651 -0.000006697036 -1.244602100253 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 C9 Shell 27 SP 1 bf 74 - 77 -4.508595740651 -0.000006697036 -1.244602100253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.508595740651 -0.000006697036 -1.244602100253 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.404160025918 -0.000008649548 -3.304341224136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.404160025918 -0.000008649548 -3.304341224136 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -6.521511230412 -0.000005486896 -0.706436443500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -6.521511230412 -0.000005486896 -0.706436443500 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 0.262328885654 -1.332332629358 -2.035367449190 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 C12 Shell 34 SP 3 bf 89 - 92 0.262328885654 -1.332332629358 -2.035367449190 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 C12 Shell 35 SP 1 bf 93 - 96 0.262328885654 -1.332332629358 -2.035367449190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 0.262328885654 -1.332332629358 -2.035367449190 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.262322928713 1.332330506379 -2.035367449190 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 38 SP 3 bf 104 - 107 0.262322928713 1.332330506379 -2.035367449190 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 39 SP 1 bf 108 - 111 0.262322928713 1.332330506379 -2.035367449190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.262322928713 1.332330506379 -2.035367449190 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.101174713334 2.760644883355 -0.484866054419 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 42 SP 3 bf 119 - 122 2.101174713334 2.760644883355 -0.484866054419 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 43 SP 1 bf 123 - 126 2.101174713334 2.760644883355 -0.484866054419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.101174713334 2.760644883355 -0.484866054419 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 3.609556996379 1.270799011176 1.363730189185 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 46 SP 3 bf 134 - 137 3.609556996379 1.270799011176 1.363730189185 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 47 SP 1 bf 138 - 141 3.609556996379 1.270799011176 1.363730189185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 3.609556996379 1.270799011176 1.363730189185 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.609563027312 -1.270788151253 1.363730189185 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 50 SP 3 bf 149 - 152 3.609563027312 -1.270788151253 1.363730189185 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 51 SP 1 bf 153 - 156 3.609563027312 -1.270788151253 1.363730189185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.609563027312 -1.270788151253 1.363730189185 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 2.101184622088 -2.760639768697 -0.484866054419 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 C17 Shell 54 SP 3 bf 164 - 167 2.101184622088 -2.760639768697 -0.484866054419 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 C17 Shell 55 SP 1 bf 168 - 171 2.101184622088 -2.760639768697 -0.484866054419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 2.101184622088 -2.760639768697 -0.484866054419 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.417096304145 -2.355116254702 -3.680188854706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.417096304145 -2.355116254702 -3.680188854706 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.417104810770 2.355111169197 -3.680186964980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.417104810770 2.355111169197 -3.680186964980 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.784186853856 2.368150932013 2.643662485975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.784186853856 2.368150932013 2.643662485975 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.784195344814 -2.368135815259 2.643664375702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.784195344814 -2.368135815259 2.643664375702 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.407392578465 -5.050222686759 -0.691870434467 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 O22 Shell 66 SP 3 bf 187 - 190 2.407392578465 -5.050222686759 -0.691870434467 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 O22 Shell 67 SP 1 bf 191 - 194 2.407392578465 -5.050222686759 -0.691870434467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.407392578465 -5.050222686759 -0.691870434467 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.407374084295 5.050229322972 -0.691870434467 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 O23 Shell 70 SP 3 bf 202 - 205 2.407374084295 5.050229322972 -0.691870434467 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 O23 Shell 71 SP 1 bf 206 - 209 2.407374084295 5.050229322972 -0.691870434467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.407374084295 5.050229322972 -0.691870434467 0.8000000000D+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 776.2867765768 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= 1.97D-01 1.14D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 3.03D-02 2.76D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.23D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 4.43D-07 8.23D-05. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 5.86D-10 3.74D-06. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 5.98D-13 1.30D-07. 7 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 5.36D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 402 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 0.00003 -0.00003 0.00005 0.00000 0.70418 2 2S 0.00015 -0.00012 -0.00009 0.00011 0.03650 3 2PX 0.00000 -0.00003 0.00015 -0.00008 0.00022 4 2PY 0.00000 -0.00002 -0.00001 0.00008 0.00053 5 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 6 3S -0.00099 0.00073 0.00180 -0.00129 -0.01960 7 3PX -0.00029 0.00017 0.00013 0.00025 -0.00184 8 3PY -0.00032 0.00034 0.00116 -0.00128 -0.00608 9 3PZ -0.00028 0.00011 0.00074 -0.00042 -0.00147 10 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00611 11 4YY 0.00004 -0.00005 0.00007 -0.00004 -0.00608 12 4ZZ 0.00004 -0.00004 0.00007 -0.00003 -0.00600 13 4XY -0.00002 0.00000 0.00003 0.00002 -0.00007 14 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00005 15 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00008 16 2 C 1S -0.00001 0.00000 0.00018 -0.00009 0.00961 17 2S -0.00007 0.00002 0.00044 -0.00017 0.00015 18 2PX 0.00001 -0.00002 0.00011 -0.00009 0.00010 19 2PY 0.00000 0.00003 -0.00005 0.00001 0.00009 20 2PZ -0.00001 0.00003 -0.00008 0.00001 0.00007 21 3S 0.00107 -0.00029 -0.00415 0.00121 0.00980 22 3PX -0.00009 0.00005 -0.00013 0.00004 -0.00114 23 3PY 0.00022 -0.00007 -0.00102 -0.00005 0.00138 24 3PZ -0.00044 0.00017 0.00173 -0.00058 -0.00466 25 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 26 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 27 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00033 28 4XY 0.00000 0.00000 -0.00003 -0.00003 -0.00006 29 4XZ -0.00001 0.00000 -0.00002 0.00002 -0.00010 30 4YZ 0.00000 0.00001 0.00002 0.00000 -0.00006 31 3 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00956 32 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 33 2PX -0.00002 -0.00001 -0.00011 -0.00009 -0.00010 34 2PY 0.00000 -0.00003 -0.00005 -0.00001 0.00009 35 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 36 3S -0.00109 -0.00020 0.00416 0.00116 -0.00977 37 3PX 0.00010 0.00004 0.00013 0.00003 0.00114 38 3PY 0.00023 0.00005 -0.00102 0.00006 0.00139 39 3PZ 0.00045 0.00014 -0.00174 -0.00056 0.00465 40 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 41 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 42 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 43 4XY 0.00000 0.00000 -0.00003 0.00003 -0.00006 44 4XZ 0.00001 0.00000 0.00002 0.00002 0.00010 45 4YZ 0.00000 -0.00001 0.00002 0.00000 -0.00006 46 4 C 1S -0.00003 -0.00003 -0.00005 0.00001 -0.70050 47 2S -0.00016 -0.00011 0.00009 0.00011 -0.03632 48 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 49 2PY 0.00000 0.00002 -0.00001 -0.00008 0.00053 50 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00017 51 3S 0.00105 0.00065 -0.00182 -0.00126 0.01952 52 3PX 0.00030 0.00014 -0.00013 0.00025 0.00184 53 3PY -0.00034 -0.00032 0.00118 0.00126 -0.00607 54 3PZ 0.00029 0.00009 -0.00074 -0.00041 0.00147 55 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00607 56 4YY -0.00004 -0.00005 -0.00007 -0.00004 0.00605 57 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00597 58 4XY -0.00002 0.00000 0.00003 -0.00002 -0.00007 59 4XZ -0.00001 0.00001 -0.00001 -0.00003 -0.00005 60 4YZ -0.00001 0.00000 -0.00001 -0.00002 0.00008 61 5 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 62 2S -0.00005 0.00007 0.00042 -0.00051 -0.00004 63 6 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 64 2S 0.00005 -0.00002 -0.00030 0.00004 0.00087 65 7 H 1S -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 66 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 67 8 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 68 2S 0.00006 0.00006 -0.00043 -0.00051 0.00005 69 9 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00004 70 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 71 2PX 0.00000 -0.00001 0.00000 0.00006 0.00000 72 2PY -0.00003 0.00000 0.00008 0.00000 -0.00029 73 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 74 3S -0.00002 -0.00045 0.00001 0.00162 0.00002 75 3PX -0.00001 -0.00024 0.00000 0.00043 0.00000 76 3PY 0.00002 0.00000 0.00020 0.00000 -0.00296 77 3PZ 0.00000 -0.00012 0.00001 0.00090 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 79 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 80 4ZZ 0.00000 -0.00001 0.00000 0.00003 0.00000 81 4XY 0.00000 0.00000 0.00003 0.00000 0.00007 82 4XZ 0.00000 -0.00001 0.00000 0.00003 0.00000 83 4YZ 0.00000 0.00000 0.00005 0.00000 0.00012 84 10 H 1S 0.00000 0.00003 0.00000 -0.00004 0.00000 85 2S 0.00000 -0.00005 0.00000 0.00042 0.00000 86 11 H 1S 0.00000 -0.00001 0.00000 -0.00008 0.00000 87 2S 0.00000 -0.00003 0.00000 0.00001 0.00000 88 12 C 1S -0.00004 0.00004 -0.00143 0.00148 -0.00027 89 2S -0.00024 0.00021 0.00040 -0.00027 -0.00121 90 2PX 0.00007 -0.00001 -0.00001 -0.00016 0.00001 91 2PY 0.00004 0.00009 -0.00011 -0.00010 0.00011 92 2PZ -0.00003 0.00005 0.00006 -0.00010 -0.00007 93 3S 0.00391 -0.00111 -0.01096 0.00345 0.00866 94 3PX 0.00067 -0.00052 -0.00293 0.00154 -0.00176 95 3PY 0.00174 -0.00052 -0.00305 0.00030 0.00245 96 3PZ 0.00153 -0.00085 -0.00369 0.00157 0.00230 97 4XX -0.00002 0.00004 0.00022 -0.00022 -0.00006 98 4YY 0.00003 0.00002 0.00020 -0.00020 -0.00028 99 4ZZ -0.00004 0.00007 0.00020 -0.00022 -0.00020 100 4XY -0.00002 -0.00002 -0.00016 0.00014 -0.00001 101 4XZ 0.00002 -0.00004 0.00003 -0.00001 -0.00015 102 4YZ 0.00001 0.00002 -0.00010 0.00007 0.00005 103 13 C 1S 0.00004 0.00004 0.00145 0.00146 0.00027 104 2S 0.00026 0.00019 -0.00040 -0.00027 0.00120 105 2PX -0.00007 -0.00001 0.00001 -0.00016 -0.00001 106 2PY 0.00004 -0.00009 -0.00011 0.00011 0.00011 107 2PZ 0.00003 0.00004 -0.00006 -0.00010 0.00007 108 3S -0.00399 -0.00080 0.01100 0.00333 -0.00865 109 3PX -0.00071 -0.00047 0.00294 0.00150 0.00176 110 3PY 0.00178 0.00038 -0.00306 -0.00027 0.00245 111 3PZ -0.00159 -0.00073 0.00371 0.00153 -0.00229 112 4XX 0.00002 0.00004 -0.00022 -0.00022 0.00006 113 4YY -0.00003 0.00003 -0.00021 -0.00020 0.00028 114 4ZZ 0.00004 0.00007 -0.00020 -0.00022 0.00020 115 4XY -0.00002 0.00002 -0.00016 -0.00013 -0.00001 116 4XZ -0.00002 -0.00004 -0.00003 -0.00001 0.00015 117 4YZ 0.00001 -0.00002 -0.00010 -0.00007 0.00005 118 14 C 1S -0.00007 -0.00002 0.70619 0.69818 -0.00002 119 2S 0.00007 0.00025 0.03551 0.03454 0.00001 120 2PX 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0.00009 140 3PY 0.00169 0.00062 -0.00326 -0.00044 0.00065 141 3PZ 0.00123 0.00052 -0.00387 -0.00151 0.00012 142 4XX -0.00002 0.00001 -0.00016 -0.00020 -0.00003 143 4YY -0.00009 -0.00002 -0.00026 -0.00020 -0.00004 144 4ZZ -0.00001 0.00000 -0.00025 -0.00024 -0.00006 145 4XY 0.00001 0.00000 0.00009 0.00007 0.00002 146 4XZ -0.00003 -0.00004 -0.00004 -0.00001 0.00000 147 4YZ 0.00002 -0.00001 0.00017 0.00015 0.00000 148 16 C 1S -0.00001 0.00002 -0.00147 0.00153 0.00009 149 2S -0.00013 0.00014 0.00036 -0.00024 0.00005 150 2PX -0.00002 -0.00001 -0.00006 0.00010 -0.00005 151 2PY 0.00004 0.00009 -0.00011 -0.00006 -0.00002 152 2PZ -0.00002 -0.00001 -0.00007 0.00018 -0.00005 153 3S 0.00336 -0.00036 -0.01123 0.00282 0.00094 154 3PX -0.00126 0.00062 0.00387 -0.00143 -0.00009 155 3PY 0.00163 -0.00076 -0.00326 0.00048 0.00065 156 3PZ -0.00119 0.00062 0.00385 -0.00156 -0.00012 157 4XX 0.00002 0.00001 0.00016 -0.00020 0.00003 158 4YY 0.00009 -0.00003 0.00026 -0.00021 0.00004 159 4ZZ 0.00001 0.00000 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-0.030005 -0.000585 -0.001294 -0.001227 -0.003648 -0.008524 2 C -0.028236 -0.001259 0.000804 0.004816 -0.005183 0.000742 3 C -0.002853 -0.005183 0.004816 0.000805 -0.001259 0.000592 4 C 0.104989 -0.003648 -0.001227 -0.001294 -0.000585 0.000560 5 H 0.001992 -0.000005 -0.000030 0.000093 -0.001178 -0.000165 6 H -0.000308 -0.000054 0.000129 0.000540 0.000956 -0.000049 7 H -0.000038 0.000956 0.000540 0.000129 -0.000054 0.000005 8 H -0.014861 -0.001178 0.000093 -0.000030 -0.000005 -0.000070 9 C -0.026552 0.001508 0.000121 0.000121 0.001508 -0.003129 10 H -0.002933 0.000334 -0.000006 -0.000006 0.000334 0.001509 11 H 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 0.000053 12 C 0.298380 -0.005437 -0.001273 -0.112898 0.353402 0.343348 13 C 5.440537 0.353401 -0.112898 -0.001273 -0.005437 -0.033389 14 C 0.353401 4.384215 0.370909 -0.013093 -0.016945 0.002153 15 C -0.112898 0.370909 5.250492 0.418629 -0.013093 -0.000511 16 C -0.001273 -0.013093 0.418629 5.250492 0.370909 0.006578 17 C -0.005437 -0.016945 -0.013093 0.370909 4.384215 -0.027287 18 H -0.033389 0.002153 -0.000511 0.006578 -0.027287 0.557402 19 H 0.343348 -0.027287 0.006578 -0.000511 0.002153 -0.006739 20 H 0.007115 -0.031799 0.341332 -0.035023 0.003231 0.000017 21 H -0.000725 0.003231 -0.035023 0.341332 -0.031799 -0.000159 22 O 0.005149 -0.000098 0.005855 -0.067772 0.521195 0.002396 23 O -0.072884 0.521194 -0.067772 0.005855 -0.000098 -0.000055 19 20 21 22 23 1 C 0.000560 0.000009 -0.000037 -0.003074 -0.000009 2 C 0.000592 0.000056 -0.000106 -0.001457 0.000091 3 C 0.000742 -0.000106 0.000056 0.000091 -0.001457 4 C -0.008524 -0.000037 0.000009 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.002478 0.000000 6 H 0.000005 -0.000001 0.000064 0.000040 0.000000 7 H -0.000049 0.000064 -0.000001 0.000000 0.000040 8 H -0.000165 -0.000002 0.000000 0.000000 0.002478 9 C -0.003129 0.000000 0.000000 0.000126 0.000126 10 H 0.001509 0.000000 0.000000 0.000000 0.000000 11 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 12 C -0.033389 -0.000725 0.007115 -0.072884 0.005149 13 C 0.343348 0.007115 -0.000725 0.005149 -0.072884 14 C -0.027287 -0.031799 0.003231 -0.000098 0.521194 15 C 0.006578 0.341332 -0.035023 0.005855 -0.067772 16 C -0.000511 -0.035023 0.341332 -0.067772 0.005855 17 C 0.002153 0.003231 -0.031799 0.521195 -0.000098 18 H -0.006739 0.000017 -0.000159 0.002396 -0.000055 19 H 0.557402 -0.000159 0.000017 -0.000055 0.002396 20 H -0.000159 0.561665 -0.006952 -0.000069 0.001997 21 H 0.000017 -0.006952 0.561665 0.001997 -0.000069 22 O -0.000055 -0.000069 0.001997 8.104010 0.000000 23 O 0.002396 0.001997 -0.000069 0.000000 8.104010 Mulliken charges: 1 1 C -0.146424 2 C -0.093365 3 C -0.093365 4 C -0.146425 5 H 0.164723 6 H 0.151246 7 H 0.151246 8 H 0.164724 9 C -0.295670 10 H 0.159277 11 H 0.180460 12 C -0.225938 13 C -0.225939 14 C 0.468700 15 C -0.167171 16 C -0.167170 17 C 0.468699 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497917 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018299 2 C 0.057881 3 C 0.057882 4 C 0.018299 9 C 0.044068 12 C -0.061215 13 C -0.061215 14 C 0.468700 15 C -0.007782 16 C -0.007782 17 C 0.468699 22 O -0.497917 23 O -0.497917 APT charges: 1 1 C -0.528836 2 C -0.447925 3 C -0.447925 4 C -0.528835 5 H 0.546250 6 H 0.494045 7 H 0.494044 8 H 0.546249 9 C -1.002116 10 H 0.414384 11 H 0.622371 12 C -0.523531 13 C -0.523530 14 C -0.461036 15 C -0.505047 16 C -0.505046 17 C -0.461036 18 H 0.513773 19 H 0.513773 20 H 0.621413 21 H 0.621413 22 O 0.273574 23 O 0.273574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017414 2 C 0.046120 3 C 0.046119 4 C 0.017414 9 C 0.034638 12 C -0.009758 13 C -0.009757 14 C -0.461036 15 C 0.116365 16 C 0.116367 17 C -0.461036 22 O 0.273574 23 O 0.273574 Electronic spatial extent (au): = 1884.5986 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= 0.0000 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0000 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1678 YYY= -0.0001 ZZZ= -0.9498 XYY= -31.0558 XXY= 0.0001 XXZ= 1.2948 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9892 YYYY= -1090.7887 ZZZZ= -386.0638 XXXY= 0.0001 XXXZ= 34.4031 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 7.6172 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5964 XXYZ= -0.0001 YYXZ= 16.1757 ZZXY= 0.0000 N-N= 7.762867765768D+02 E-N=-2.891328928960D+03 KE= 5.702169994652D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132687 29.025290 2 O -19.132685 29.027018 3 O -10.274830 15.888067 4 O -10.274820 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880417 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031519 2.599185 15 O -1.029426 2.647077 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 1.554113 21 O -0.685766 1.855267 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 1.409408 28 O -0.482318 1.660284 29 O -0.467586 1.060921 30 O -0.467210 1.593700 31 O -0.446774 1.187496 32 O -0.417005 2.128804 33 O -0.407498 1.353669 34 O -0.406957 1.311343 35 O -0.400059 1.633195 36 O -0.395699 1.353826 37 O -0.393202 1.495937 38 O -0.390813 1.748583 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 1.592618 44 O -0.254001 1.804171 45 O -0.251416 1.980386 46 O -0.241143 2.008769 47 V -0.090796 1.805109 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 1.044283 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184663 59 V 0.159623 1.496467 60 V 0.173768 1.333279 61 V 0.174875 1.295634 62 V 0.196985 1.530974 63 V 0.198690 1.664812 64 V 0.206719 1.324330 65 V 0.219136 1.582708 66 V 0.252733 1.680443 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 2.189866 72 V 0.361944 2.304297 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 2.069203 81 V 0.544285 1.932927 82 V 0.547859 2.193094 83 V 0.561385 2.008998 84 V 0.566987 2.075029 85 V 0.584462 2.038064 86 V 0.602193 2.223715 87 V 0.617948 2.577736 88 V 0.624377 2.120977 89 V 0.649024 2.522772 90 V 0.656911 2.583011 91 V 0.664585 3.131465 92 V 0.675697 2.673758 93 V 0.692453 2.480182 94 V 0.724763 2.442884 95 V 0.728627 2.462212 96 V 0.745670 2.505154 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825083 103 V 0.826042 2.567084 104 V 0.826845 2.690119 105 V 0.839275 2.810816 106 V 0.842469 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677262 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539042 113 V 0.928624 2.452588 114 V 0.949060 2.710454 115 V 0.958531 2.419579 116 V 0.968060 2.616390 117 V 0.992044 2.807890 118 V 1.015221 2.381596 119 V 1.046394 3.018591 120 V 1.057888 2.983839 121 V 1.069808 2.755983 122 V 1.092671 2.428656 123 V 1.124894 3.029814 124 V 1.147136 2.334645 125 V 1.181473 2.455760 126 V 1.209170 2.415011 127 V 1.223885 2.486014 128 V 1.233204 2.544752 129 V 1.274250 2.459924 130 V 1.283298 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 2.603384 136 V 1.421227 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714486 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945706 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 2.922222 151 V 1.845106 3.083815 152 V 1.847203 3.289836 153 V 1.859490 3.252021 154 V 1.890062 3.198340 155 V 1.902548 3.164889 156 V 1.910443 3.312276 157 V 1.919812 3.029874 158 V 1.925173 3.385685 159 V 1.942458 3.435197 160 V 1.983066 3.607420 161 V 1.985866 3.369965 162 V 2.024510 3.655181 163 V 2.042208 3.471552 164 V 2.052206 3.533023 165 V 2.082742 3.426872 166 V 2.098585 3.496932 167 V 2.105076 3.475090 168 V 2.114880 3.611827 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204499 3.613990 172 V 2.217570 3.544398 173 V 2.242028 3.550178 174 V 2.277685 3.603607 175 V 2.282240 3.648776 176 V 2.307532 3.794207 177 V 2.320142 3.783193 178 V 2.344101 3.634115 179 V 2.368275 3.753896 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471261 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088743 185 V 2.579768 4.024918 186 V 2.597398 3.867443 187 V 2.628700 4.144973 188 V 2.628834 4.574867 189 V 2.634120 4.187866 190 V 2.655790 4.452508 191 V 2.668950 4.212014 192 V 2.680993 4.189326 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473325 198 V 2.969664 4.701167 199 V 2.979063 4.939994 200 V 3.016214 5.041233 201 V 3.182023 4.869534 202 V 3.254001 5.166847 203 V 3.993182 10.222296 204 V 4.031865 10.096382 205 V 4.088903 10.510133 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443014 210 V 4.365538 10.632056 211 V 4.524756 10.466126 212 V 4.544553 10.816244 213 V 4.638158 10.713853 214 V 4.662114 11.232239 215 V 4.945225 11.803391 Total kinetic energy from orbitals= 5.702169994652D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 188.511 0.000 294.695 -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 -0.000000174 -0.000006087 -0.000014597 2 6 -0.000006948 -0.000004777 -0.000005574 3 6 -0.000007370 0.000004491 -0.000004108 4 6 0.000000230 0.000006189 -0.000015688 5 1 0.000000511 0.000000917 0.000003800 6 1 -0.000001141 0.000000155 0.000000239 7 1 -0.000000908 0.000000248 -0.000000222 8 1 0.000000538 -0.000000906 0.000003942 9 6 0.000002697 -0.000000249 0.000000680 10 1 -0.000000906 -0.000000002 -0.000000846 11 1 -0.000000132 0.000000010 -0.000000346 12 6 0.000006046 0.000011608 0.000008769 13 6 0.000005554 -0.000011430 0.000009557 14 6 0.000000332 0.000002107 0.000002186 15 6 0.000002675 -0.000001769 0.000002009 16 6 0.000003093 0.000001857 0.000001914 17 6 0.000000147 -0.000002334 0.000002419 18 1 -0.000001244 -0.000000592 0.000000679 19 1 -0.000001034 0.000000284 -0.000000004 20 1 0.000000113 0.000000332 0.000001304 21 1 0.000000113 -0.000000424 0.000001165 22 8 -0.000001123 0.000000819 0.000001356 23 8 -0.000001068 -0.000000447 0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015688 RMS 0.000004405 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013214 RMS 0.000003030 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 0.81314 0.81378 Eigenvectors required to have negative eigenvalues: R4 R11 D58 D60 D35 1 -0.57024 -0.57024 -0.14771 0.14771 -0.14535 D7 D73 D67 R14 D37 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 RFO step: Lambda0=6.787404973D-09 Lambda=-1.67243178D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012443 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 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R2 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 4.16607 -0.00001 0.00000 0.00022 0.00022 4.16628 R5 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R6 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R7 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R10 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R11 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R12 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R13 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 R14 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R15 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R16 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R17 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R20 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R21 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R22 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R23 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 A1 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A2 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A3 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A4 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A5 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A6 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A7 1.90025 0.00000 0.00000 0.00000 0.00000 1.90026 A8 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A9 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A12 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A13 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A14 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A15 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A16 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A17 1.77785 0.00000 0.00000 0.00003 0.00003 1.77789 A18 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A19 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A20 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A21 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A22 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A23 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A24 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A25 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A26 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A27 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A28 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A29 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A30 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A31 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A32 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A33 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A34 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A35 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A36 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A37 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A38 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A39 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A40 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A41 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A42 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A45 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A46 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A47 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A48 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 D1 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D2 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D3 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D4 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D5 1.27541 0.00001 0.00000 0.00008 0.00008 1.27550 D6 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D7 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D8 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D9 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D10 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D11 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D12 1.23149 0.00000 0.00000 -0.00003 -0.00003 1.23147 D13 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D14 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D15 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D16 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D17 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D18 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D19 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D20 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D21 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D22 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D23 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D24 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D27 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D30 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D31 -1.27541 -0.00001 0.00000 -0.00008 -0.00008 -1.27550 D32 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D33 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D34 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D35 -0.51168 0.00000 0.00000 0.00014 0.00014 -0.51153 D36 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D37 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D38 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D39 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D40 -1.23149 0.00000 0.00000 0.00003 0.00003 -1.23147 D41 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D42 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D43 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D44 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D45 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D46 -2.99113 0.00000 0.00000 0.00007 0.00006 -2.99107 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D48 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D49 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D50 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D51 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D52 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D55 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D56 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.66305 0.00000 0.00000 0.00013 0.00013 2.66317 D59 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D60 -2.66305 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D63 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D64 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D65 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D66 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D67 -0.26903 0.00000 0.00000 0.00012 0.00012 -0.26890 D68 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D69 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D70 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D71 2.95818 0.00000 0.00000 0.00000 0.00000 2.95818 D72 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D73 0.26903 0.00000 0.00000 -0.00012 -0.00012 0.26890 D74 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D75 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D76 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D77 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D80 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D83 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D84 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D85 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.968455D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3993 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5122 -DE/DX = 0.0 ! ! R11 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1026 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4101 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4803 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0862 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4803 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4885 -DE/DX = 0.0 ! ! R20 R(14,23) 1.2273 -DE/DX = 0.0 ! ! R21 R(15,16) 1.345 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0873 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4885 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,22) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.4775 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.7446 -DE/DX = 0.0 ! ! A4 A(5,1,9) 123.7413 -DE/DX = 0.0 ! ! A5 A(5,1,12) 101.8636 -DE/DX = 0.0 ! ! A6 A(9,1,12) 89.1343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8766 -DE/DX = 0.0 ! ! A8 A(1,2,6) 125.1739 -DE/DX = 0.0 ! ! A9 A(3,2,6) 125.4945 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.8766 -DE/DX = 0.0 ! ! A11 A(2,3,7) 125.4944 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.1738 -DE/DX = 0.0 ! ! A13 A(3,4,8) 124.1177 -DE/DX = 0.0 ! ! A14 A(3,4,9) 106.4775 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.7447 -DE/DX = 0.0 ! ! A16 A(8,4,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(8,4,13) 101.8635 -DE/DX = 0.0 ! ! A18 A(9,4,13) 89.1344 -DE/DX = 0.0 ! ! A19 A(1,9,4) 99.5309 -DE/DX = 0.0 ! ! A20 A(1,9,10) 116.1379 -DE/DX = 0.0 ! ! A21 A(1,9,11) 108.3244 -DE/DX = 0.0 ! ! A22 A(4,9,10) 116.1379 -DE/DX = 0.0 ! ! A23 A(4,9,11) 108.3244 -DE/DX = 0.0 ! ! A24 A(10,9,11) 107.8709 -DE/DX = 0.0 ! ! A25 A(1,12,13) 101.7609 -DE/DX = 0.0 ! ! A26 A(1,12,17) 99.4674 -DE/DX = 0.0 ! ! A27 A(1,12,18) 91.633 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.7027 -DE/DX = 0.0 ! ! A29 A(13,12,18) 119.8868 -DE/DX = 0.0 ! ! A30 A(17,12,18) 114.0366 -DE/DX = 0.0 ! ! A31 A(4,13,12) 101.761 -DE/DX = 0.0 ! ! A32 A(4,13,14) 99.4673 -DE/DX = 0.0 ! ! A33 A(4,13,19) 91.6329 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A35 A(12,13,19) 119.8868 -DE/DX = 0.0 ! ! A36 A(14,13,19) 114.0366 -DE/DX = 0.0 ! ! A37 A(13,14,15) 116.5079 -DE/DX = 0.0 ! ! A38 A(13,14,23) 122.7772 -DE/DX = 0.0 ! ! A39 A(15,14,23) 120.7136 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.9823 -DE/DX = 0.0 ! ! A41 A(14,15,20) 115.6616 -DE/DX = 0.0 ! ! A42 A(16,15,20) 122.2791 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9822 -DE/DX = 0.0 ! ! A44 A(15,16,21) 122.2792 -DE/DX = 0.0 ! ! A45 A(17,16,21) 115.6616 -DE/DX = 0.0 ! ! A46 A(12,17,16) 116.5079 -DE/DX = 0.0 ! ! A47 A(12,17,22) 122.7772 -DE/DX = 0.0 ! ! A48 A(16,17,22) 120.7135 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.6904 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 13.7133 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -19.5265 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 167.8772 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 73.0757 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -99.5206 -DE/DX = 0.0 ! ! D7 D(2,1,9,4) 29.3168 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 154.7656 -DE/DX = 0.0 ! ! D9 D(2,1,9,11) -83.7269 -DE/DX = 0.0 ! ! D10 D(5,1,9,4) -176.397 -DE/DX = 0.0 ! ! D11 D(5,1,9,10) -50.9483 -DE/DX = 0.0 ! ! D12 D(5,1,9,11) 70.5593 -DE/DX = 0.0 ! ! D13 D(12,1,9,4) -72.6779 -DE/DX = 0.0 ! ! D14 D(12,1,9,10) 52.7709 -DE/DX = 0.0 ! ! D15 D(12,1,9,11) 174.2784 -DE/DX = 0.0 ! ! D16 D(2,1,12,13) -67.6155 -DE/DX = 0.0 ! ! D17 D(2,1,12,17) 56.6794 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 171.3794 -DE/DX = 0.0 ! ! D19 D(5,1,12,13) 163.4034 -DE/DX = 0.0 ! ! D20 D(5,1,12,17) -72.3018 -DE/DX = 0.0 ! ! D21 D(5,1,12,18) 42.3982 -DE/DX = 0.0 ! ! D22 D(9,1,12,13) 39.0387 -DE/DX = 0.0 ! ! D23 D(9,1,12,17) 163.3336 -DE/DX = 0.0 ! ! D24 D(9,1,12,18) -81.9664 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -172.5666 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 172.5667 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 173.6904 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 19.5265 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -73.0758 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -13.7134 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -167.8773 -DE/DX = 0.0 ! ! D34 D(7,3,4,13) 99.5204 -DE/DX = 0.0 ! ! D35 D(3,4,9,1) -29.3168 -DE/DX = 0.0 ! ! D36 D(3,4,9,10) -154.7656 -DE/DX = 0.0 ! ! D37 D(3,4,9,11) 83.7269 -DE/DX = 0.0 ! ! D38 D(8,4,9,1) 176.397 -DE/DX = 0.0 ! ! D39 D(8,4,9,10) 50.9483 -DE/DX = 0.0 ! ! D40 D(8,4,9,11) -70.5593 -DE/DX = 0.0 ! ! D41 D(13,4,9,1) 72.678 -DE/DX = 0.0 ! ! D42 D(13,4,9,10) -52.7708 -DE/DX = 0.0 ! ! D43 D(13,4,9,11) -174.2783 -DE/DX = 0.0 ! ! D44 D(3,4,13,12) 67.6155 -DE/DX = 0.0 ! ! D45 D(3,4,13,14) -56.6794 -DE/DX = 0.0 ! ! D46 D(3,4,13,19) -171.3794 -DE/DX = 0.0 ! ! D47 D(8,4,13,12) -163.4033 -DE/DX = 0.0 ! ! D48 D(8,4,13,14) 72.3018 -DE/DX = 0.0 ! ! D49 D(8,4,13,19) -42.3982 -DE/DX = 0.0 ! ! D50 D(9,4,13,12) -39.0388 -DE/DX = 0.0 ! ! D51 D(9,4,13,14) -163.3336 -DE/DX = 0.0 ! ! D52 D(9,4,13,19) 81.9664 -DE/DX = 0.0 ! ! D53 D(1,12,13,4) 0.0 -DE/DX = 0.0 ! ! D54 D(1,12,13,14) 108.6047 -DE/DX = 0.0 ! ! D55 D(1,12,13,19) -98.8141 -DE/DX = 0.0 ! ! D56 D(17,12,13,4) -108.6046 -DE/DX = 0.0 ! ! D57 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(17,12,13,19) 152.5813 -DE/DX = 0.0 ! ! D59 D(18,12,13,4) 98.8141 -DE/DX = 0.0 ! ! D60 D(18,12,13,14) -152.5813 -DE/DX = 0.0 ! ! D61 D(18,12,13,19) 0.0 -DE/DX = 0.0 ! ! D62 D(1,12,17,16) -99.7491 -DE/DX = 0.0 ! ! D63 D(1,12,17,22) 80.6711 -DE/DX = 0.0 ! ! D64 D(13,12,17,16) 10.0884 -DE/DX = 0.0 ! ! D65 D(13,12,17,22) -169.4914 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) 164.1657 -DE/DX = 0.0 ! ! D67 D(18,12,17,22) -15.4141 -DE/DX = 0.0 ! ! D68 D(4,13,14,15) 99.7492 -DE/DX = 0.0 ! ! D69 D(4,13,14,23) -80.671 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) -10.0885 -DE/DX = 0.0 ! ! D71 D(12,13,14,23) 169.4914 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -164.1658 -DE/DX = 0.0 ! ! D73 D(19,13,14,23) 15.4141 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 10.2281 -DE/DX = 0.0 ! ! D75 D(13,14,15,20) -172.8956 -DE/DX = 0.0 ! ! D76 D(23,14,15,16) -169.361 -DE/DX = 0.0 ! ! D77 D(23,14,15,20) 7.5153 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,15,16,21) 176.6696 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) -176.6696 -DE/DX = 0.0 ! ! D81 D(20,15,16,21) 0.0001 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -10.228 -DE/DX = 0.0 ! ! D83 D(15,16,17,22) 169.361 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) 172.8955 -DE/DX = 0.0 ! ! D85 D(21,16,17,22) -7.5154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706182 1.154402 0.042863 2 6 0 1.376648 0.699630 1.331441 3 6 0 1.376649 -0.699626 1.331439 4 6 0 1.706183 -1.154395 0.042861 5 1 0 1.872877 2.195786 -0.210639 6 1 0 1.049072 1.329274 2.151336 7 1 0 1.049073 -1.329273 2.151333 8 1 0 1.872880 -2.195778 -0.210644 9 6 0 2.385846 0.000005 -0.658615 10 1 0 2.330581 0.000006 -1.748582 11 1 0 3.451035 0.000005 -0.373830 12 6 0 -0.138819 0.705040 -1.077070 13 6 0 -0.138815 -0.705039 -1.077070 14 6 0 -1.111893 -1.460871 -0.256580 15 6 0 -1.910095 -0.672479 0.721655 16 6 0 -1.910099 0.672471 0.721655 17 6 0 -1.111900 1.460867 -0.256580 18 1 0 0.220717 1.246274 -1.947472 19 1 0 0.220723 -1.246271 -1.947471 20 1 0 -2.531682 -1.253173 1.398966 21 1 0 -2.531688 1.253162 1.398967 22 8 0 -1.273939 2.672462 -0.366122 23 8 0 -1.273926 -2.672467 -0.366122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405647 0.000000 3 C 2.281762 1.399256 0.000000 4 C 2.308797 2.281763 1.405646 0.000000 5 H 1.084680 2.205161 3.317779 3.363891 0.000000 6 H 2.215408 1.084429 2.212685 3.323563 2.647343 7 H 3.323564 2.212685 1.084430 2.215407 4.322454 8 H 3.363891 3.317779 2.205161 1.084680 4.391564 9 C 1.512166 2.338435 2.338435 1.512167 2.298972 10 H 2.220761 3.299394 3.299394 2.220762 2.719598 11 H 2.133255 2.774979 2.774978 2.133256 2.708998 12 C 2.204587 2.845627 3.173428 2.848820 2.649518 13 C 2.848822 3.173428 2.845624 2.204582 3.634886 14 C 3.856276 3.658198 3.048629 2.850464 4.720392 15 C 4.108006 3.613475 3.342942 3.710859 4.838077 16 C 3.710863 3.342945 3.613475 4.108004 4.183368 17 C 2.850469 3.048633 3.658198 3.856274 3.074266 18 H 2.485253 3.519413 3.984214 3.454164 2.578332 19 H 3.454164 3.984213 3.519409 2.485247 4.194515 20 H 5.059143 4.369559 3.947914 4.450649 5.821193 21 H 4.450653 3.947917 4.369558 5.059141 4.783259 22 O 3.369406 3.714754 4.612842 4.867569 3.186510 23 O 4.867570 4.612841 3.714749 3.369400 5.798830 6 7 8 9 10 6 H 0.000000 7 H 2.658547 0.000000 8 H 4.322453 2.647343 0.000000 9 C 3.383747 3.383748 2.298973 0.000000 10 H 4.314925 4.314926 2.719598 1.091367 0.000000 11 H 3.729993 3.729993 2.708997 1.102602 1.773516 12 C 3.496192 3.996511 3.634883 2.654451 2.654419 13 C 3.996512 3.496188 2.649512 2.654450 2.654418 14 C 4.272322 3.238076 3.074259 3.811820 4.026271 15 C 3.848074 3.351423 4.183362 4.562071 4.953548 16 C 3.351428 3.848072 4.838074 4.562072 4.953549 17 C 3.238082 4.272321 4.720389 3.811821 4.026271 18 H 4.182498 4.911193 4.194513 2.811071 2.458509 19 H 4.911193 4.182493 2.578324 2.811069 2.458508 20 H 4.478492 3.659734 4.783254 5.475964 5.926138 21 H 3.659740 4.478490 5.821190 5.475964 5.926139 22 O 3.679420 5.267623 5.798828 4.541102 4.695294 23 O 5.267622 3.679412 3.186502 4.541100 4.695293 11 12 13 14 15 11 H 0.000000 12 C 3.725409 0.000000 13 C 3.725407 1.410079 0.000000 14 C 4.792517 2.512220 1.480327 0.000000 15 C 5.513079 2.875828 2.524659 1.488500 0.000000 16 C 5.513080 2.524659 2.875829 2.478956 1.344950 17 C 4.792519 1.480326 2.512220 2.921738 2.478956 18 H 3.803221 1.086186 2.166676 3.458844 3.917424 19 H 3.803218 2.166676 1.086185 2.163569 3.463215 20 H 6.364445 3.961205 3.486692 2.190838 1.087348 21 H 6.364447 3.486692 3.961206 3.481757 2.133828 22 O 5.428394 2.380062 3.633382 4.137958 3.574435 23 O 5.428390 3.633383 2.380062 1.227281 2.363879 16 17 18 19 20 16 C 0.000000 17 C 1.488500 0.000000 18 H 3.463216 2.163570 0.000000 19 H 3.917423 3.458843 2.492545 0.000000 20 H 2.133828 3.481756 5.002158 4.332946 0.000000 21 H 1.087348 2.190839 4.332948 5.002157 2.506335 22 O 2.363879 1.227281 2.601668 4.482315 4.484202 23 O 3.574435 4.137959 4.482316 2.601668 2.590730 21 22 23 21 H 0.000000 22 O 2.590730 0.000000 23 O 4.484202 5.344929 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 -1.706183 -1.154401 0.042863 2 6 0 -1.376649 -0.699629 1.331441 3 6 0 -1.376649 0.699627 1.331439 4 6 0 -1.706182 1.154396 0.042861 5 1 0 -1.872878 -2.195785 -0.210639 6 1 0 -1.049073 -1.329273 2.151336 7 1 0 -1.049072 1.329274 2.151333 8 1 0 -1.872879 2.195779 -0.210644 9 6 0 -2.385846 -0.000004 -0.658615 10 1 0 -2.330581 -0.000005 -1.748582 11 1 0 -3.451035 -0.000003 -0.373830 12 6 0 0.138818 -0.705040 -1.077070 13 6 0 0.138815 0.705039 -1.077070 14 6 0 1.111894 1.460870 -0.256580 15 6 0 1.910095 0.672478 0.721655 16 6 0 1.910098 -0.672472 0.721655 17 6 0 1.111899 -1.460868 -0.256580 18 1 0 -0.220718 -1.246274 -1.947472 19 1 0 -0.220722 1.246271 -1.947471 20 1 0 2.531683 1.253171 1.398966 21 1 0 2.531687 -1.253164 1.398967 22 8 0 1.273937 -2.672463 -0.366122 23 8 0 1.273927 2.672466 -0.366122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889842 0.6659482 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C11H10O2|JFA14|04-N ov-2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity gfp rint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,1.70 6182,1.154402,0.042863|C,1.376648,0.69963,1.331441|C,1.376649,-0.69962 6,1.331439|C,1.706183,-1.154395,0.042861|H,1.872877,2.195786,-0.210639 |H,1.049072,1.329274,2.151336|H,1.049073,-1.329273,2.151333|H,1.87288, -2.195778,-0.210644|C,2.385846,0.000005,-0.658615|H,2.330581,0.000006, -1.748582|H,3.451035,0.000005,-0.37383|C,-0.138819,0.70504,-1.07707|C, -0.138815,-0.705039,-1.07707|C,-1.111893,-1.460871,-0.25658|C,-1.91009 5,-0.672479,0.721655|C,-1.910099,0.672471,0.721655|C,-1.1119,1.460867, -0.25658|H,0.220717,1.246274,-1.947472|H,0.220723,-1.246271,-1.947471| H,-2.531682,-1.253173,1.398966|H,-2.531688,1.253162,1.398967|O,-1.2739 39,2.672462,-0.366122|O,-1.273926,-2.672467,-0.366122||Version=EM64W-G 09RevD.01|State=1-A|HF=-575.5291475|RMSD=7.394e-009|RMSF=4.405e-006|Di pole=1.1922916,0.0000013,0.3993153|Polar=0.,0.,0.,0.,0.,0.|Quadrupole= 4.4737909,-10.4281373,5.9543463,0.0000417,-3.8371843,0.0000004|PG=C01 [X(C11H10O2)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 17 minutes 21.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 09:06:07 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: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\2\endo\JFA14 DA TS endo REAL.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.706182,1.154402,0.042863 C,0,1.376648,0.69963,1.331441 C,0,1.376649,-0.699626,1.331439 C,0,1.706183,-1.154395,0.042861 H,0,1.872877,2.195786,-0.210639 H,0,1.049072,1.329274,2.151336 H,0,1.049073,-1.329273,2.151333 H,0,1.87288,-2.195778,-0.210644 C,0,2.385846,0.000005,-0.658615 H,0,2.330581,0.000006,-1.748582 H,0,3.451035,0.000005,-0.37383 C,0,-0.138819,0.70504,-1.07707 C,0,-0.138815,-0.705039,-1.07707 C,0,-1.111893,-1.460871,-0.25658 C,0,-1.910095,-0.672479,0.721655 C,0,-1.910099,0.672471,0.721655 C,0,-1.1119,1.460867,-0.25658 H,0,0.220717,1.246274,-1.947472 H,0,0.220723,-1.246271,-1.947471 H,0,-2.531682,-1.253173,1.398966 H,0,-2.531688,1.253162,1.398967 O,0,-1.273939,2.672462,-0.366122 O,0,-1.273926,-2.672467,-0.366122 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0847 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5122 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2046 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3993 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5122 calculate D2E/DX2 analytically ! ! R11 R(4,13) 2.2046 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4101 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.4803 calculate D2E/DX2 analytically ! ! R16 R(12,18) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4803 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0862 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4885 calculate D2E/DX2 analytically ! ! R20 R(14,23) 1.2273 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.345 calculate D2E/DX2 analytically ! ! R22 R(15,20) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4885 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0873 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.2273 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.1176 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.4775 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 101.7446 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 123.7413 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 101.8636 calculate D2E/DX2 analytically ! ! A6 A(9,1,12) 89.1343 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.8766 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 125.1739 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 125.4945 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 108.8766 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 125.4944 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 125.1738 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 124.1177 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 106.4775 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 101.7447 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 123.7412 calculate D2E/DX2 analytically ! ! A17 A(8,4,13) 101.8635 calculate D2E/DX2 analytically ! ! A18 A(9,4,13) 89.1344 calculate D2E/DX2 analytically ! ! A19 A(1,9,4) 99.5309 calculate D2E/DX2 analytically ! ! A20 A(1,9,10) 116.1379 calculate D2E/DX2 analytically ! ! A21 A(1,9,11) 108.3244 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 116.1379 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 108.3244 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 107.8709 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 101.7609 calculate D2E/DX2 analytically ! ! A26 A(1,12,17) 99.4674 calculate D2E/DX2 analytically ! ! A27 A(1,12,18) 91.633 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 120.7027 calculate D2E/DX2 analytically ! ! A29 A(13,12,18) 119.8868 calculate D2E/DX2 analytically ! ! A30 A(17,12,18) 114.0366 calculate D2E/DX2 analytically ! ! A31 A(4,13,12) 101.761 calculate D2E/DX2 analytically ! ! A32 A(4,13,14) 99.4673 calculate D2E/DX2 analytically ! ! A33 A(4,13,19) 91.6329 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 120.7027 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 119.8868 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 114.0366 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 116.5079 calculate D2E/DX2 analytically ! ! A38 A(13,14,23) 122.7772 calculate D2E/DX2 analytically ! ! A39 A(15,14,23) 120.7136 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.9823 calculate D2E/DX2 analytically ! ! A41 A(14,15,20) 115.6616 calculate D2E/DX2 analytically ! ! A42 A(16,15,20) 122.2791 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 121.9822 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 122.2792 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 115.6616 calculate D2E/DX2 analytically ! ! A46 A(12,17,16) 116.5079 calculate D2E/DX2 analytically ! ! A47 A(12,17,22) 122.7772 calculate D2E/DX2 analytically ! ! A48 A(16,17,22) 120.7135 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -173.6904 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) 13.7133 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -19.5265 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,6) 167.8772 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 73.0757 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) -99.5206 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,4) 29.3168 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,10) 154.7656 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,11) -83.7269 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,4) -176.397 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,10) -50.9483 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,11) 70.5593 calculate D2E/DX2 analytically ! ! D13 D(12,1,9,4) -72.6779 calculate D2E/DX2 analytically ! ! D14 D(12,1,9,10) 52.7709 calculate D2E/DX2 analytically ! ! D15 D(12,1,9,11) 174.2784 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,13) -67.6155 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,17) 56.6794 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,18) 171.3794 calculate D2E/DX2 analytically ! ! D19 D(5,1,12,13) 163.4034 calculate D2E/DX2 analytically ! ! D20 D(5,1,12,17) -72.3018 calculate D2E/DX2 analytically ! ! D21 D(5,1,12,18) 42.3982 calculate D2E/DX2 analytically ! ! D22 D(9,1,12,13) 39.0387 calculate D2E/DX2 analytically ! ! D23 D(9,1,12,17) 163.3336 calculate D2E/DX2 analytically ! ! D24 D(9,1,12,18) -81.9664 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -172.5666 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 172.5667 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) 173.6904 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 19.5265 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -73.0758 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) -13.7134 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -167.8773 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,13) 99.5204 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,1) -29.3168 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,10) -154.7656 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,11) 83.7269 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,1) 176.397 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,10) 50.9483 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,11) -70.5593 calculate D2E/DX2 analytically ! ! D41 D(13,4,9,1) 72.678 calculate D2E/DX2 analytically ! ! D42 D(13,4,9,10) -52.7708 calculate D2E/DX2 analytically ! ! D43 D(13,4,9,11) -174.2783 calculate D2E/DX2 analytically ! ! D44 D(3,4,13,12) 67.6155 calculate D2E/DX2 analytically ! ! D45 D(3,4,13,14) -56.6794 calculate D2E/DX2 analytically ! ! D46 D(3,4,13,19) -171.3794 calculate D2E/DX2 analytically ! ! D47 D(8,4,13,12) -163.4033 calculate D2E/DX2 analytically ! ! D48 D(8,4,13,14) 72.3018 calculate D2E/DX2 analytically ! ! D49 D(8,4,13,19) -42.3982 calculate D2E/DX2 analytically ! ! D50 D(9,4,13,12) -39.0388 calculate D2E/DX2 analytically ! ! D51 D(9,4,13,14) -163.3336 calculate D2E/DX2 analytically ! ! D52 D(9,4,13,19) 81.9664 calculate D2E/DX2 analytically ! ! D53 D(1,12,13,4) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,12,13,14) 108.6047 calculate D2E/DX2 analytically ! ! D55 D(1,12,13,19) -98.8141 calculate D2E/DX2 analytically ! ! D56 D(17,12,13,4) -108.6046 calculate D2E/DX2 analytically ! ! D57 D(17,12,13,14) 0.0 calculate D2E/DX2 analytically ! ! D58 D(17,12,13,19) 152.5813 calculate D2E/DX2 analytically ! ! D59 D(18,12,13,4) 98.8141 calculate D2E/DX2 analytically ! ! D60 D(18,12,13,14) -152.5813 calculate D2E/DX2 analytically ! ! D61 D(18,12,13,19) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,12,17,16) -99.7491 calculate D2E/DX2 analytically ! ! D63 D(1,12,17,22) 80.6711 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,16) 10.0884 calculate D2E/DX2 analytically ! ! D65 D(13,12,17,22) -169.4914 calculate D2E/DX2 analytically ! ! D66 D(18,12,17,16) 164.1657 calculate D2E/DX2 analytically ! ! D67 D(18,12,17,22) -15.4141 calculate D2E/DX2 analytically ! ! D68 D(4,13,14,15) 99.7492 calculate D2E/DX2 analytically ! ! D69 D(4,13,14,23) -80.671 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) -10.0885 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,23) 169.4914 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,15) -164.1658 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,23) 15.4141 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,16) 10.2281 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,20) -172.8956 calculate D2E/DX2 analytically ! ! D76 D(23,14,15,16) -169.361 calculate D2E/DX2 analytically ! ! D77 D(23,14,15,20) 7.5153 calculate D2E/DX2 analytically ! ! D78 D(14,15,16,17) -0.0001 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,21) 176.6696 calculate D2E/DX2 analytically ! ! D80 D(20,15,16,17) -176.6696 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,21) 0.0001 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,12) -10.228 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,22) 169.361 calculate D2E/DX2 analytically ! ! D84 D(21,16,17,12) 172.8955 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,22) -7.5154 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 1.706182 1.154402 0.042863 2 6 0 1.376648 0.699630 1.331441 3 6 0 1.376649 -0.699626 1.331439 4 6 0 1.706183 -1.154395 0.042861 5 1 0 1.872877 2.195786 -0.210639 6 1 0 1.049072 1.329274 2.151336 7 1 0 1.049073 -1.329273 2.151333 8 1 0 1.872880 -2.195778 -0.210644 9 6 0 2.385846 0.000005 -0.658615 10 1 0 2.330581 0.000006 -1.748582 11 1 0 3.451035 0.000005 -0.373830 12 6 0 -0.138819 0.705040 -1.077070 13 6 0 -0.138815 -0.705039 -1.077070 14 6 0 -1.111893 -1.460871 -0.256580 15 6 0 -1.910095 -0.672479 0.721655 16 6 0 -1.910099 0.672471 0.721655 17 6 0 -1.111900 1.460867 -0.256580 18 1 0 0.220717 1.246274 -1.947472 19 1 0 0.220723 -1.246271 -1.947471 20 1 0 -2.531682 -1.253173 1.398966 21 1 0 -2.531688 1.253162 1.398967 22 8 0 -1.273939 2.672462 -0.366122 23 8 0 -1.273926 -2.672467 -0.366122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405647 0.000000 3 C 2.281762 1.399256 0.000000 4 C 2.308797 2.281763 1.405646 0.000000 5 H 1.084680 2.205161 3.317779 3.363891 0.000000 6 H 2.215408 1.084429 2.212685 3.323563 2.647343 7 H 3.323564 2.212685 1.084430 2.215407 4.322454 8 H 3.363891 3.317779 2.205161 1.084680 4.391564 9 C 1.512166 2.338435 2.338435 1.512167 2.298972 10 H 2.220761 3.299394 3.299394 2.220762 2.719598 11 H 2.133255 2.774979 2.774978 2.133256 2.708998 12 C 2.204587 2.845627 3.173428 2.848820 2.649518 13 C 2.848822 3.173428 2.845624 2.204582 3.634886 14 C 3.856276 3.658198 3.048629 2.850464 4.720392 15 C 4.108006 3.613475 3.342942 3.710859 4.838077 16 C 3.710863 3.342945 3.613475 4.108004 4.183368 17 C 2.850469 3.048633 3.658198 3.856274 3.074266 18 H 2.485253 3.519413 3.984214 3.454164 2.578332 19 H 3.454164 3.984213 3.519409 2.485247 4.194515 20 H 5.059143 4.369559 3.947914 4.450649 5.821193 21 H 4.450653 3.947917 4.369558 5.059141 4.783259 22 O 3.369406 3.714754 4.612842 4.867569 3.186510 23 O 4.867570 4.612841 3.714749 3.369400 5.798830 6 7 8 9 10 6 H 0.000000 7 H 2.658547 0.000000 8 H 4.322453 2.647343 0.000000 9 C 3.383747 3.383748 2.298973 0.000000 10 H 4.314925 4.314926 2.719598 1.091367 0.000000 11 H 3.729993 3.729993 2.708997 1.102602 1.773516 12 C 3.496192 3.996511 3.634883 2.654451 2.654419 13 C 3.996512 3.496188 2.649512 2.654450 2.654418 14 C 4.272322 3.238076 3.074259 3.811820 4.026271 15 C 3.848074 3.351423 4.183362 4.562071 4.953548 16 C 3.351428 3.848072 4.838074 4.562072 4.953549 17 C 3.238082 4.272321 4.720389 3.811821 4.026271 18 H 4.182498 4.911193 4.194513 2.811071 2.458509 19 H 4.911193 4.182493 2.578324 2.811069 2.458508 20 H 4.478492 3.659734 4.783254 5.475964 5.926138 21 H 3.659740 4.478490 5.821190 5.475964 5.926139 22 O 3.679420 5.267623 5.798828 4.541102 4.695294 23 O 5.267622 3.679412 3.186502 4.541100 4.695293 11 12 13 14 15 11 H 0.000000 12 C 3.725409 0.000000 13 C 3.725407 1.410079 0.000000 14 C 4.792517 2.512220 1.480327 0.000000 15 C 5.513079 2.875828 2.524659 1.488500 0.000000 16 C 5.513080 2.524659 2.875829 2.478956 1.344950 17 C 4.792519 1.480326 2.512220 2.921738 2.478956 18 H 3.803221 1.086186 2.166676 3.458844 3.917424 19 H 3.803218 2.166676 1.086185 2.163569 3.463215 20 H 6.364445 3.961205 3.486692 2.190838 1.087348 21 H 6.364447 3.486692 3.961206 3.481757 2.133828 22 O 5.428394 2.380062 3.633382 4.137958 3.574435 23 O 5.428390 3.633383 2.380062 1.227281 2.363879 16 17 18 19 20 16 C 0.000000 17 C 1.488500 0.000000 18 H 3.463216 2.163570 0.000000 19 H 3.917423 3.458843 2.492545 0.000000 20 H 2.133828 3.481756 5.002158 4.332946 0.000000 21 H 1.087348 2.190839 4.332948 5.002157 2.506335 22 O 2.363879 1.227281 2.601668 4.482315 4.484202 23 O 3.574435 4.137959 4.482316 2.601668 2.590730 21 22 23 21 H 0.000000 22 O 2.590730 0.000000 23 O 4.484202 5.344929 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 -1.706183 -1.154401 0.042863 2 6 0 -1.376649 -0.699629 1.331441 3 6 0 -1.376649 0.699627 1.331439 4 6 0 -1.706182 1.154396 0.042861 5 1 0 -1.872878 -2.195785 -0.210639 6 1 0 -1.049073 -1.329273 2.151336 7 1 0 -1.049072 1.329274 2.151333 8 1 0 -1.872879 2.195779 -0.210644 9 6 0 -2.385846 -0.000004 -0.658615 10 1 0 -2.330581 -0.000005 -1.748582 11 1 0 -3.451035 -0.000003 -0.373830 12 6 0 0.138818 -0.705040 -1.077070 13 6 0 0.138815 0.705039 -1.077070 14 6 0 1.111894 1.460870 -0.256580 15 6 0 1.910095 0.672478 0.721655 16 6 0 1.910098 -0.672472 0.721655 17 6 0 1.111899 -1.460868 -0.256580 18 1 0 -0.220718 -1.246274 -1.947472 19 1 0 -0.220722 1.246271 -1.947471 20 1 0 2.531683 1.253171 1.398966 21 1 0 2.531687 -1.253164 1.398967 22 8 0 1.273937 -2.672463 -0.366122 23 8 0 1.273927 2.672466 -0.366122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448458 0.9889842 0.6659482 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.224218229757 -2.181501647814 0.080999207991 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 -3.224218229757 -2.181501647814 0.080999207991 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 -3.224218229757 -2.181501647814 0.080999207991 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.224218229757 -2.181501647814 0.080999207991 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.601488701625 -1.322107489286 2.516058728852 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 C2 Shell 6 SP 3 bf 17 - 20 -2.601488701625 -1.322107489286 2.516058728852 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 C2 Shell 7 SP 1 bf 21 - 24 -2.601488701625 -1.322107489286 2.516058728852 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.601488701625 -1.322107489286 2.516058728852 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.601489001684 1.322103140511 2.516054949400 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 10 SP 3 bf 32 - 35 -2.601489001684 1.322103140511 2.516054949400 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 11 SP 1 bf 36 - 39 -2.601489001684 1.322103140511 2.516054949400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.601489001684 1.322103140511 2.516054949400 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.224217496504 2.181492378614 0.080995428539 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 C4 Shell 14 SP 3 bf 47 - 50 -3.224217496504 2.181492378614 0.080995428539 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 C4 Shell 15 SP 1 bf 51 - 54 -3.224217496504 2.181492378614 0.080995428539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.224217496504 2.181492378614 0.080995428539 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -3.539227310574 -4.149432017604 -0.398050146148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -3.539227310574 -4.149432017604 -0.398050146148 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.982460489246 -2.511962582654 4.065435736575 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.982460489246 -2.511962582654 4.065435736575 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.982459358648 2.511963158751 4.065430067396 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 -1.982459358648 2.511963158751 4.065430067396 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -3.539227990583 4.149421237438 -0.398059594779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -3.539227990583 4.149421237438 -0.398059594779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -4.508595740651 -0.000006697036 -1.244602100253 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 C9 Shell 26 SP 3 bf 70 - 73 -4.508595740651 -0.000006697036 -1.244602100253 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 C9 Shell 27 SP 1 bf 74 - 77 -4.508595740651 -0.000006697036 -1.244602100253 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -4.508595740651 -0.000006697036 -1.244602100253 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -4.404160025918 -0.000008649548 -3.304341224136 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -4.404160025918 -0.000008649548 -3.304341224136 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -6.521511230412 -0.000005486896 -0.706436443500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -6.521511230412 -0.000005486896 -0.706436443500 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 0.262328885654 -1.332332629358 -2.035367449190 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 C12 Shell 34 SP 3 bf 89 - 92 0.262328885654 -1.332332629358 -2.035367449190 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 C12 Shell 35 SP 1 bf 93 - 96 0.262328885654 -1.332332629358 -2.035367449190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 0.262328885654 -1.332332629358 -2.035367449190 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 0.262322928713 1.332330506379 -2.035367449190 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 38 SP 3 bf 104 - 107 0.262322928713 1.332330506379 -2.035367449190 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 39 SP 1 bf 108 - 111 0.262322928713 1.332330506379 -2.035367449190 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 0.262322928713 1.332330506379 -2.035367449190 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 2.101174713334 2.760644883355 -0.484866054419 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 42 SP 3 bf 119 - 122 2.101174713334 2.760644883355 -0.484866054419 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 43 SP 1 bf 123 - 126 2.101174713334 2.760644883355 -0.484866054419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 2.101174713334 2.760644883355 -0.484866054419 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 45 S 6 bf 133 - 133 3.609556996379 1.270799011176 1.363730189185 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 46 SP 3 bf 134 - 137 3.609556996379 1.270799011176 1.363730189185 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 47 SP 1 bf 138 - 141 3.609556996379 1.270799011176 1.363730189185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 48 D 1 bf 142 - 147 3.609556996379 1.270799011176 1.363730189185 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 49 S 6 bf 148 - 148 3.609563027312 -1.270788151253 1.363730189185 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 50 SP 3 bf 149 - 152 3.609563027312 -1.270788151253 1.363730189185 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 51 SP 1 bf 153 - 156 3.609563027312 -1.270788151253 1.363730189185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 52 D 1 bf 157 - 162 3.609563027312 -1.270788151253 1.363730189185 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 53 S 6 bf 163 - 163 2.101184622088 -2.760639768697 -0.484866054419 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 C17 Shell 54 SP 3 bf 164 - 167 2.101184622088 -2.760639768697 -0.484866054419 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 C17 Shell 55 SP 1 bf 168 - 171 2.101184622088 -2.760639768697 -0.484866054419 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 56 D 1 bf 172 - 177 2.101184622088 -2.760639768697 -0.484866054419 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.417096304145 -2.355116254702 -3.680188854706 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.417096304145 -2.355116254702 -3.680188854706 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.417104810770 2.355111169197 -3.680186964980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.417104810770 2.355111169197 -3.680186964980 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 4.784186853856 2.368150932013 2.643662485975 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 4.784186853856 2.368150932013 2.643662485975 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 4.784195344814 -2.368135815259 2.643664375702 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 4.784195344814 -2.368135815259 2.643664375702 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 65 S 6 bf 186 - 186 2.407392578465 -5.050222686759 -0.691870434467 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 O22 Shell 66 SP 3 bf 187 - 190 2.407392578465 -5.050222686759 -0.691870434467 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 O22 Shell 67 SP 1 bf 191 - 194 2.407392578465 -5.050222686759 -0.691870434467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 68 D 1 bf 195 - 200 2.407392578465 -5.050222686759 -0.691870434467 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 69 S 6 bf 201 - 201 2.407374084295 5.050229322972 -0.691870434467 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 O23 Shell 70 SP 3 bf 202 - 205 2.407374084295 5.050229322972 -0.691870434467 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 O23 Shell 71 SP 1 bf 206 - 209 2.407374084295 5.050229322972 -0.691870434467 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 72 D 1 bf 210 - 215 2.407374084295 5.050229322972 -0.691870434467 0.8000000000D+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 776.2867765768 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: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\2\endo\JFA14 DA TS endo REAL.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. 65 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.42D-08 1.90D-05. 4 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 1.45D-11 5.61D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.13D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 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 2.36828 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 -10.22603 1 1 C 1S 0.00003 -0.00003 0.00005 0.00000 0.70418 2 2S 0.00015 -0.00012 -0.00009 0.00011 0.03650 3 2PX 0.00000 -0.00003 0.00015 -0.00008 0.00022 4 2PY 0.00000 -0.00002 -0.00001 0.00008 0.00053 5 2PZ 0.00000 -0.00001 0.00006 0.00001 -0.00016 6 3S -0.00099 0.00073 0.00180 -0.00129 -0.01960 7 3PX -0.00029 0.00017 0.00013 0.00025 -0.00184 8 3PY -0.00032 0.00034 0.00116 -0.00128 -0.00608 9 3PZ -0.00028 0.00011 0.00074 -0.00042 -0.00147 10 4XX 0.00001 -0.00003 0.00010 0.00001 -0.00611 11 4YY 0.00004 -0.00005 0.00007 -0.00004 -0.00608 12 4ZZ 0.00004 -0.00004 0.00007 -0.00003 -0.00600 13 4XY -0.00002 0.00000 0.00003 0.00002 -0.00007 14 4XZ 0.00001 0.00001 0.00001 -0.00003 0.00005 15 4YZ -0.00001 0.00000 -0.00001 0.00002 0.00008 16 2 C 1S -0.00001 0.00000 0.00018 -0.00009 0.00961 17 2S -0.00007 0.00002 0.00044 -0.00017 0.00015 18 2PX 0.00001 -0.00002 0.00011 -0.00009 0.00010 19 2PY 0.00000 0.00003 -0.00005 0.00001 0.00009 20 2PZ -0.00001 0.00003 -0.00008 0.00001 0.00007 21 3S 0.00107 -0.00029 -0.00415 0.00121 0.00980 22 3PX -0.00009 0.00005 -0.00013 0.00004 -0.00114 23 3PY 0.00022 -0.00007 -0.00102 -0.00005 0.00138 24 3PZ -0.00044 0.00017 0.00173 -0.00058 -0.00466 25 4XX -0.00002 -0.00001 0.00021 -0.00008 -0.00020 26 4YY 0.00001 -0.00001 0.00016 -0.00009 -0.00026 27 4ZZ 0.00000 -0.00002 0.00009 -0.00002 -0.00033 28 4XY 0.00000 0.00000 -0.00003 -0.00003 -0.00006 29 4XZ -0.00001 0.00000 -0.00002 0.00002 -0.00010 30 4YZ 0.00000 0.00001 0.00002 0.00000 -0.00006 31 3 C 1S 0.00001 0.00000 -0.00018 -0.00008 -0.00956 32 2S 0.00007 0.00001 -0.00044 -0.00017 -0.00015 33 2PX -0.00002 -0.00001 -0.00011 -0.00009 -0.00010 34 2PY 0.00000 -0.00003 -0.00005 -0.00001 0.00009 35 2PZ 0.00002 0.00003 0.00008 0.00000 -0.00007 36 3S -0.00109 -0.00020 0.00416 0.00116 -0.00977 37 3PX 0.00010 0.00004 0.00013 0.00003 0.00114 38 3PY 0.00023 0.00005 -0.00102 0.00006 0.00139 39 3PZ 0.00045 0.00014 -0.00174 -0.00056 0.00465 40 4XX 0.00002 -0.00001 -0.00021 -0.00008 0.00020 41 4YY -0.00001 -0.00001 -0.00016 -0.00009 0.00026 42 4ZZ 0.00000 -0.00002 -0.00009 -0.00001 0.00032 43 4XY 0.00000 0.00000 -0.00003 0.00003 -0.00006 44 4XZ 0.00001 0.00000 0.00002 0.00002 0.00010 45 4YZ 0.00000 -0.00001 0.00002 0.00000 -0.00006 46 4 C 1S -0.00003 -0.00003 -0.00005 0.00001 -0.70051 47 2S -0.00016 -0.00011 0.00009 0.00011 -0.03632 48 2PX 0.00000 -0.00003 -0.00015 -0.00007 -0.00022 49 2PY 0.00000 0.00002 -0.00001 -0.00008 0.00053 50 2PZ 0.00000 -0.00001 -0.00006 0.00001 0.00017 51 3S 0.00105 0.00065 -0.00182 -0.00126 0.01952 52 3PX 0.00030 0.00014 -0.00013 0.00025 0.00184 53 3PY -0.00034 -0.00032 0.00118 0.00126 -0.00607 54 3PZ 0.00029 0.00009 -0.00074 -0.00041 0.00147 55 4XX -0.00001 -0.00003 -0.00010 0.00001 0.00607 56 4YY -0.00004 -0.00005 -0.00007 -0.00004 0.00605 57 4ZZ -0.00004 -0.00004 -0.00007 -0.00003 0.00597 58 4XY -0.00002 0.00000 0.00003 -0.00002 -0.00007 59 4XZ -0.00001 0.00001 -0.00001 -0.00003 -0.00005 60 4YZ -0.00001 0.00000 -0.00001 -0.00002 0.00008 61 5 H 1S 0.00001 0.00001 0.00004 -0.00007 -0.00024 62 2S -0.00005 0.00007 0.00042 -0.00051 -0.00004 63 6 H 1S 0.00002 -0.00002 0.00004 -0.00005 0.00002 64 2S 0.00005 -0.00002 -0.00030 0.00004 0.00087 65 7 H 1S -0.00002 -0.00002 -0.00004 -0.00005 -0.00002 66 2S -0.00005 -0.00002 0.00030 0.00003 -0.00087 67 8 H 1S -0.00001 0.00001 -0.00004 -0.00007 0.00024 68 2S 0.00006 0.00006 -0.00043 -0.00051 0.00005 69 9 C 1S 0.00000 0.00000 0.00000 -0.00002 0.00004 70 2S 0.00000 0.00003 0.00000 -0.00015 0.00000 71 2PX 0.00000 -0.00001 0.00000 0.00006 0.00000 72 2PY -0.00003 0.00000 0.00008 0.00000 -0.00029 73 2PZ 0.00000 -0.00003 0.00000 0.00003 0.00000 74 3S -0.00002 -0.00045 0.00001 0.00162 0.00002 75 3PX -0.00001 -0.00024 0.00000 0.00043 0.00000 76 3PY 0.00002 0.00000 0.00020 0.00000 -0.00296 77 3PZ 0.00000 -0.00012 0.00001 0.00090 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00003 0.00000 79 4YY 0.00000 0.00001 0.00000 0.00002 0.00000 80 4ZZ 0.00000 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0.004816 -0.001227 -0.000030 0.000129 16 C -0.001227 0.004816 0.000805 -0.001294 0.000093 0.000540 17 C -0.003648 -0.005183 -0.001259 -0.000585 -0.001178 0.000956 18 H -0.008524 0.000742 0.000592 0.000560 -0.000165 -0.000049 19 H 0.000560 0.000592 0.000742 -0.008524 -0.000070 0.000005 20 H 0.000009 0.000056 -0.000106 -0.000037 0.000000 -0.000001 21 H -0.000037 -0.000106 0.000056 0.000009 -0.000002 0.000064 22 O -0.003074 -0.001457 0.000091 -0.000009 0.002478 0.000040 23 O -0.000009 0.000091 -0.001457 -0.003074 0.000000 0.000000 7 8 9 10 11 12 1 C 0.006253 0.004904 0.361802 -0.034352 -0.026297 0.104989 2 C -0.046842 0.007082 -0.067752 0.005414 -0.002228 -0.002852 3 C 0.370581 -0.039634 -0.067753 0.005414 -0.002228 -0.028236 4 C -0.049441 0.366381 0.361801 -0.034352 -0.026297 -0.030005 5 H -0.000109 -0.000131 -0.039364 -0.001140 0.000077 -0.014861 6 H -0.003208 -0.000109 0.006373 -0.000115 -0.000212 -0.000038 7 H 0.567625 -0.003435 0.006373 -0.000115 -0.000212 -0.000308 8 H -0.003435 0.552391 -0.039364 -0.001140 0.000077 0.001992 9 C 0.006373 -0.039364 5.117049 0.368122 0.344235 -0.026552 10 H -0.000115 -0.001140 0.368122 0.566598 -0.031425 -0.002933 11 H -0.000212 0.000077 0.344235 -0.031425 0.557172 0.003419 12 C -0.000308 0.001992 -0.026552 -0.002933 0.003419 5.440536 13 C -0.000038 -0.014861 -0.026552 -0.002933 0.003419 0.298380 14 C 0.000956 -0.001178 0.001508 0.000334 -0.000029 -0.005437 15 C 0.000540 0.000093 0.000121 -0.000006 -0.000002 -0.001273 16 C 0.000129 -0.000030 0.000121 -0.000006 -0.000002 -0.112898 17 C -0.000054 -0.000005 0.001508 0.000334 -0.000029 0.353402 18 H 0.000005 -0.000070 -0.003129 0.001509 0.000053 0.343348 19 H -0.000049 -0.000165 -0.003129 0.001509 0.000053 -0.033389 20 H 0.000064 -0.000002 0.000000 0.000000 0.000000 -0.000725 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.007115 22 O 0.000000 0.000000 0.000126 0.000000 -0.000001 -0.072884 23 O 0.000040 0.002478 0.000126 0.000000 -0.000001 0.005149 13 14 15 16 17 18 1 C -0.030005 -0.000585 -0.001294 -0.001227 -0.003648 -0.008524 2 C -0.028236 -0.001259 0.000804 0.004816 -0.005183 0.000742 3 C -0.002853 -0.005183 0.004816 0.000805 -0.001259 0.000592 4 C 0.104989 -0.003648 -0.001227 -0.001294 -0.000585 0.000560 5 H 0.001992 -0.000005 -0.000030 0.000093 -0.001178 -0.000165 6 H -0.000308 -0.000054 0.000129 0.000540 0.000956 -0.000049 7 H -0.000038 0.000956 0.000540 0.000129 -0.000054 0.000005 8 H -0.014861 -0.001178 0.000093 -0.000030 -0.000005 -0.000070 9 C -0.026552 0.001508 0.000121 0.000121 0.001508 -0.003129 10 H -0.002933 0.000334 -0.000006 -0.000006 0.000334 0.001509 11 H 0.003419 -0.000029 -0.000002 -0.000002 -0.000029 0.000053 12 C 0.298380 -0.005437 -0.001273 -0.112898 0.353402 0.343348 13 C 5.440537 0.353401 -0.112898 -0.001273 -0.005437 -0.033389 14 C 0.353401 4.384214 0.370909 -0.013093 -0.016945 0.002153 15 C -0.112898 0.370909 5.250493 0.418629 -0.013093 -0.000511 16 C -0.001273 -0.013093 0.418629 5.250492 0.370909 0.006578 17 C -0.005437 -0.016945 -0.013093 0.370909 4.384214 -0.027287 18 H -0.033389 0.002153 -0.000511 0.006578 -0.027287 0.557402 19 H 0.343348 -0.027287 0.006578 -0.000511 0.002153 -0.006739 20 H 0.007115 -0.031799 0.341332 -0.035023 0.003231 0.000017 21 H -0.000725 0.003231 -0.035023 0.341332 -0.031799 -0.000159 22 O 0.005149 -0.000098 0.005855 -0.067772 0.521195 0.002396 23 O -0.072884 0.521194 -0.067772 0.005855 -0.000098 -0.000055 19 20 21 22 23 1 C 0.000560 0.000009 -0.000037 -0.003074 -0.000009 2 C 0.000592 0.000056 -0.000106 -0.001457 0.000091 3 C 0.000742 -0.000106 0.000056 0.000091 -0.001457 4 C -0.008524 -0.000037 0.000009 -0.000009 -0.003074 5 H -0.000070 0.000000 -0.000002 0.002478 0.000000 6 H 0.000005 -0.000001 0.000064 0.000040 0.000000 7 H -0.000049 0.000064 -0.000001 0.000000 0.000040 8 H -0.000165 -0.000002 0.000000 0.000000 0.002478 9 C -0.003129 0.000000 0.000000 0.000126 0.000126 10 H 0.001509 0.000000 0.000000 0.000000 0.000000 11 H 0.000053 0.000000 0.000000 -0.000001 -0.000001 12 C -0.033389 -0.000725 0.007115 -0.072884 0.005149 13 C 0.343348 0.007115 -0.000725 0.005149 -0.072884 14 C -0.027287 -0.031799 0.003231 -0.000098 0.521194 15 C 0.006578 0.341332 -0.035023 0.005855 -0.067772 16 C -0.000511 -0.035023 0.341332 -0.067772 0.005855 17 C 0.002153 0.003231 -0.031799 0.521195 -0.000098 18 H -0.006739 0.000017 -0.000159 0.002396 -0.000055 19 H 0.557402 -0.000159 0.000017 -0.000055 0.002396 20 H -0.000159 0.561666 -0.006952 -0.000069 0.001997 21 H 0.000017 -0.006952 0.561665 0.001997 -0.000069 22 O -0.000055 -0.000069 0.001997 8.104010 0.000000 23 O 0.002396 0.001997 -0.000069 0.000000 8.104010 Mulliken charges: 1 1 C -0.146425 2 C -0.093365 3 C -0.093365 4 C -0.146425 5 H 0.164724 6 H 0.151246 7 H 0.151246 8 H 0.164724 9 C -0.295670 10 H 0.159278 11 H 0.180460 12 C -0.225938 13 C -0.225939 14 C 0.468700 15 C -0.167171 16 C -0.167171 17 C 0.468700 18 H 0.164724 19 H 0.164724 20 H 0.159389 21 H 0.159389 22 O -0.497917 23 O -0.497917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018299 2 C 0.057881 3 C 0.057882 4 C 0.018298 9 C 0.044067 12 C -0.061215 13 C -0.061215 14 C 0.468700 15 C -0.007782 16 C -0.007782 17 C 0.468700 22 O -0.497917 23 O -0.497917 APT charges: 1 1 C 0.124161 2 C -0.101141 3 C -0.101140 4 C 0.124159 5 H 0.016032 6 H 0.058043 7 H 0.058043 8 H 0.016032 9 C -0.011958 10 H 0.008593 11 H -0.005283 12 C -0.163493 13 C -0.163492 14 C 0.793351 15 C -0.074233 16 C -0.074232 17 C 0.793351 18 H 0.013763 19 H 0.013763 20 H 0.027416 21 H 0.027416 22 O -0.689576 23 O -0.689576 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.140193 2 C -0.043098 3 C -0.043097 4 C 0.140192 9 C -0.008648 12 C -0.149730 13 C -0.149729 14 C 0.793351 15 C -0.046817 16 C -0.046816 17 C 0.793351 22 O -0.689576 23 O -0.689576 Electronic spatial extent (au): = 1884.5986 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= 0.0000 XZ= 5.1611 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0174 YY= -14.0262 ZZ= 8.0088 XY= 0.0000 XZ= 5.1611 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1677 YYY= -0.0001 ZZZ= -0.9498 XYY= -31.0558 XXY= 0.0001 XXZ= 1.2947 XZZ= 3.5491 YZZ= 0.0000 YYZ= 10.3251 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1077.9893 YYYY= -1090.7887 ZZZZ= -386.0638 XXXY= 0.0001 XXXZ= 34.4032 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 7.6172 ZZZY= 0.0000 XXYY= -360.7432 XXZZ= -246.9334 YYZZ= -210.5963 XXYZ= -0.0001 YYXZ= 16.1757 ZZXY= 0.0000 N-N= 7.762867765768D+02 E-N=-2.891328928757D+03 KE= 5.702169990523D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.132686 29.025290 2 O -19.132684 29.027018 3 O -10.274830 15.888067 4 O -10.274819 15.885391 5 O -10.226025 15.889404 6 O -10.226013 15.886173 7 O -10.214672 15.872835 8 O -10.213865 15.886965 9 O -10.213565 15.884226 10 O -10.209365 15.880417 11 O -10.208867 15.891830 12 O -10.207659 15.875955 13 O -10.207120 15.886299 14 O -1.031519 2.599185 15 O -1.029426 2.647077 16 O -0.889677 1.403030 17 O -0.833708 1.611693 18 O -0.769956 1.577952 19 O -0.728819 1.512709 20 O -0.727858 1.554113 21 O -0.685766 1.855267 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 1.660283 29 O -0.467586 1.060922 30 O -0.467210 1.593700 31 O -0.446774 1.187496 32 O -0.417005 2.128803 33 O -0.407498 1.353670 34 O -0.406957 1.311343 35 O -0.400059 1.633187 36 O -0.395699 1.353826 37 O -0.393202 1.495936 38 O -0.390813 1.748591 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 1.592615 44 O -0.254001 1.804149 45 O -0.251416 1.980408 46 O -0.241143 2.008773 47 V -0.090796 1.805109 48 V -0.037407 1.483855 49 V -0.021621 1.392540 50 V 0.040899 1.917993 51 V 0.068740 1.618414 52 V 0.080164 0.951101 53 V 0.108376 1.001839 54 V 0.120686 0.990394 55 V 0.135534 1.044283 56 V 0.135805 1.294267 57 V 0.150975 1.218454 58 V 0.151360 1.184661 59 V 0.159623 1.496468 60 V 0.173768 1.333279 61 V 0.174875 1.295633 62 V 0.196985 1.530975 63 V 0.198690 1.664812 64 V 0.206719 1.324330 65 V 0.219136 1.582710 66 V 0.252733 1.680443 67 V 0.269476 1.445152 68 V 0.295165 1.713894 69 V 0.318334 1.935739 70 V 0.335721 1.539316 71 V 0.345348 2.189866 72 V 0.361944 2.304298 73 V 0.379294 1.639520 74 V 0.430795 1.700105 75 V 0.448571 2.610006 76 V 0.484252 2.208746 77 V 0.485588 1.819331 78 V 0.503505 1.824259 79 V 0.519246 2.031912 80 V 0.528328 2.069203 81 V 0.544285 1.932927 82 V 0.547859 2.193094 83 V 0.561385 2.008999 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 2.120977 89 V 0.649024 2.522770 90 V 0.656911 2.583011 91 V 0.664586 3.131463 92 V 0.675697 2.673760 93 V 0.692453 2.480183 94 V 0.724763 2.442885 95 V 0.728627 2.462212 96 V 0.745670 2.505153 97 V 0.750020 2.587639 98 V 0.768379 2.422718 99 V 0.792238 2.601136 100 V 0.804182 2.416617 101 V 0.815425 2.547663 102 V 0.821304 2.825082 103 V 0.826042 2.567084 104 V 0.826845 2.690119 105 V 0.839275 2.810815 106 V 0.842470 2.799255 107 V 0.865706 2.481240 108 V 0.873004 2.677262 109 V 0.882906 2.465068 110 V 0.893390 2.565394 111 V 0.915746 2.467205 112 V 0.923460 2.539043 113 V 0.928624 2.452588 114 V 0.949060 2.710453 115 V 0.958531 2.419579 116 V 0.968060 2.616390 117 V 0.992044 2.807890 118 V 1.015221 2.381596 119 V 1.046395 3.018590 120 V 1.057888 2.983839 121 V 1.069808 2.755984 122 V 1.092671 2.428657 123 V 1.124894 3.029814 124 V 1.147136 2.334645 125 V 1.181473 2.455760 126 V 1.209170 2.415010 127 V 1.223885 2.486014 128 V 1.233204 2.544752 129 V 1.274250 2.459924 130 V 1.283298 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 2.603384 136 V 1.421226 2.621828 137 V 1.437169 2.689856 138 V 1.453594 2.654189 139 V 1.486327 2.714486 140 V 1.522515 2.877141 141 V 1.539916 2.719025 142 V 1.545160 2.743116 143 V 1.629005 2.869585 144 V 1.640414 2.861978 145 V 1.652418 2.945706 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 2.922222 151 V 1.845106 3.083815 152 V 1.847203 3.289836 153 V 1.859490 3.252022 154 V 1.890062 3.198340 155 V 1.902548 3.164889 156 V 1.910443 3.312276 157 V 1.919812 3.029874 158 V 1.925173 3.385684 159 V 1.942458 3.435197 160 V 1.983066 3.607419 161 V 1.985866 3.369964 162 V 2.024510 3.655182 163 V 2.042208 3.471552 164 V 2.052206 3.533024 165 V 2.082742 3.426872 166 V 2.098585 3.496932 167 V 2.105075 3.475089 168 V 2.114880 3.611828 169 V 2.136632 3.522539 170 V 2.202006 3.776082 171 V 2.204499 3.613990 172 V 2.217570 3.544398 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 3.753896 180 V 2.403911 3.736082 181 V 2.452217 4.004577 182 V 2.471261 3.860357 183 V 2.507147 4.166219 184 V 2.572421 4.088743 185 V 2.579768 4.024919 186 V 2.597398 3.867443 187 V 2.628700 4.144975 188 V 2.628834 4.574867 189 V 2.634120 4.187864 190 V 2.655789 4.452508 191 V 2.668950 4.212013 192 V 2.680993 4.189326 193 V 2.711678 4.496283 194 V 2.763696 4.538813 195 V 2.832340 4.520263 196 V 2.911431 4.763391 197 V 2.955407 4.473325 198 V 2.969664 4.701168 199 V 2.979063 4.939993 200 V 3.016215 5.041233 201 V 3.182023 4.869534 202 V 3.254001 5.166847 203 V 3.993183 10.222296 204 V 4.031865 10.096382 205 V 4.088903 10.510133 206 V 4.186587 10.275245 207 V 4.256597 10.344810 208 V 4.306650 10.413370 209 V 4.354093 10.443014 210 V 4.365538 10.632056 211 V 4.524756 10.466126 212 V 4.544553 10.816244 213 V 4.638157 10.713853 214 V 4.662114 11.232239 215 V 4.945225 11.803390 Total kinetic energy from orbitals= 5.702169990523D+02 Exact polarizability: 119.753 0.000 136.314 3.580 0.000 96.774 Approx polarizability: 188.511 0.000 294.695 -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 --- -439.7991 0.0007 0.0009 0.0012 3.4855 5.1854 Low frequencies --- 8.6017 83.5671 101.0784 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.7539843 13.4206098 18.0044827 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 -- -439.7991 83.5665 101.0777 Red. masses -- 9.7706 4.8337 7.7663 Frc consts -- 1.1135 0.0199 0.0467 IR Inten -- 2.9458 0.6127 11.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.05 -0.24 0.03 0.02 0.18 -0.02 0.00 0.05 2 6 0.02 0.07 0.02 0.02 0.22 0.10 0.00 0.00 0.05 3 6 0.02 -0.07 0.02 -0.02 0.22 -0.10 0.00 0.00 0.05 4 6 0.35 -0.05 -0.24 -0.03 0.02 -0.18 -0.02 0.00 0.05 5 1 0.13 0.04 -0.08 0.07 -0.02 0.33 -0.04 0.00 0.06 6 1 -0.11 0.03 0.04 0.04 0.36 0.20 0.00 0.00 0.05 7 1 -0.11 -0.03 0.04 -0.04 0.36 -0.20 0.00 0.00 0.05 8 1 0.13 -0.04 -0.08 -0.07 -0.02 -0.33 -0.04 0.00 0.06 9 6 0.01 0.00 -0.04 0.00 -0.10 0.00 -0.02 0.00 0.06 10 1 -0.18 0.00 -0.05 0.00 -0.27 0.00 -0.04 0.00 0.06 11 1 0.08 0.00 0.21 0.00 -0.08 0.00 -0.02 0.00 0.07 12 6 -0.36 -0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 13 6 -0.36 0.10 0.26 0.00 -0.03 0.00 -0.04 0.00 0.01 14 6 -0.05 0.02 0.02 -0.04 -0.05 0.08 0.01 -0.03 -0.03 15 6 0.00 0.00 -0.02 -0.02 -0.08 0.04 -0.25 0.00 0.20 16 6 0.00 0.00 -0.02 0.02 -0.08 -0.04 -0.25 0.00 0.20 17 6 -0.05 -0.02 0.02 0.04 -0.05 -0.08 0.01 0.03 -0.03 18 1 0.10 0.05 -0.03 -0.06 -0.02 0.02 -0.03 0.01 0.00 19 1 0.10 -0.05 -0.03 0.06 -0.02 -0.02 -0.03 -0.01 0.00 20 1 0.04 -0.01 -0.06 -0.04 -0.10 0.07 -0.37 0.00 0.31 21 1 0.04 0.01 -0.06 0.04 -0.10 -0.07 -0.37 0.00 0.31 22 8 0.02 0.00 -0.01 0.10 -0.03 -0.18 0.26 0.08 -0.26 23 8 0.02 0.00 -0.01 -0.10 -0.03 0.18 0.26 -0.08 -0.26 4 5 6 A A A Frequencies -- 126.9658 132.7618 185.4197 Red. masses -- 4.5339 5.3490 6.5376 Frc consts -- 0.0431 0.0555 0.1324 IR Inten -- 0.8165 0.2022 5.4268 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.04 0.02 0.13 0.00 -0.01 0.22 0.17 -0.18 2 6 -0.14 -0.03 0.00 0.26 0.00 -0.04 0.08 0.06 -0.08 3 6 0.14 -0.03 0.00 0.26 0.00 -0.04 -0.08 0.06 0.08 4 6 0.25 0.04 -0.02 0.13 0.00 -0.01 -0.22 0.17 0.18 5 1 -0.41 0.07 -0.02 0.12 0.00 0.00 0.13 0.19 -0.20 6 1 -0.25 -0.10 0.00 0.35 0.00 -0.08 0.14 0.00 -0.16 7 1 0.25 -0.10 0.00 0.35 0.00 -0.08 -0.14 0.00 0.16 8 1 0.41 0.07 0.02 0.12 0.00 0.00 -0.13 0.19 0.20 9 6 0.00 0.17 0.00 0.06 0.00 0.06 0.00 0.19 0.00 10 1 0.00 0.13 0.00 -0.05 0.00 0.05 0.00 0.38 0.00 11 1 0.00 0.40 0.00 0.09 0.00 0.16 0.00 -0.10 0.00 12 6 0.03 -0.09 -0.01 0.04 0.00 -0.14 -0.11 -0.13 0.12 13 6 -0.03 -0.09 0.01 0.04 0.00 -0.14 0.11 -0.13 -0.12 14 6 -0.06 -0.03 0.00 -0.08 0.01 -0.02 -0.05 -0.09 -0.06 15 6 -0.02 0.02 0.00 -0.21 0.00 0.08 -0.02 -0.05 -0.04 16 6 0.02 0.02 0.00 -0.21 0.00 0.08 0.02 -0.05 0.04 17 6 0.06 -0.03 0.00 -0.08 -0.01 -0.02 0.05 -0.09 0.06 18 1 0.01 -0.11 0.02 0.05 -0.01 -0.14 -0.02 -0.17 0.10 19 1 -0.01 -0.11 -0.02 0.05 0.01 -0.14 0.02 -0.17 -0.10 20 1 -0.04 0.05 -0.01 -0.31 0.00 0.18 -0.04 0.00 -0.06 21 1 0.04 0.05 0.01 -0.31 0.00 0.18 0.04 0.00 0.06 22 8 0.19 -0.01 -0.01 -0.14 -0.03 0.07 0.17 -0.06 -0.02 23 8 -0.19 -0.01 0.01 -0.14 0.03 0.07 -0.17 -0.06 0.02 7 8 9 A A A Frequencies -- 273.0479 284.5229 403.1468 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 0.00 -0.03 0.01 0.14 0.00 0.06 -0.04 -0.01 0.01 2 6 -0.01 -0.02 0.01 -0.15 0.00 0.14 0.09 -0.01 -0.05 3 6 0.01 -0.02 -0.01 -0.15 0.00 0.14 0.09 0.01 -0.05 4 6 0.00 -0.03 -0.01 0.14 0.00 0.06 -0.04 0.01 0.01 5 1 0.00 -0.03 0.02 0.18 0.00 0.04 0.00 0.00 -0.02 6 1 -0.03 -0.01 0.03 -0.39 0.00 0.24 0.22 -0.01 -0.10 7 1 0.03 -0.01 -0.03 -0.39 0.00 0.24 0.22 0.01 -0.10 8 1 0.00 -0.03 -0.02 0.18 0.00 0.04 0.00 0.00 -0.02 9 6 0.00 -0.04 0.00 0.24 0.00 -0.04 0.10 0.00 -0.10 10 1 0.00 -0.06 0.00 0.41 0.00 -0.03 0.33 0.00 -0.09 11 1 0.00 -0.03 0.00 0.20 0.00 -0.22 0.03 0.00 -0.36 12 6 -0.03 0.01 0.00 0.05 0.00 -0.06 0.04 0.04 0.17 13 6 0.03 0.01 0.00 0.05 0.00 -0.06 0.04 -0.04 0.17 14 6 0.13 0.01 -0.08 0.00 0.02 -0.05 -0.01 -0.05 0.11 15 6 0.25 -0.01 -0.21 -0.05 0.00 -0.03 0.12 0.02 0.16 16 6 -0.25 -0.01 0.21 -0.05 0.00 -0.03 0.12 -0.02 0.16 17 6 -0.13 0.01 0.08 0.00 -0.02 -0.05 -0.01 0.05 0.11 18 1 -0.01 0.01 -0.01 0.00 0.00 -0.03 0.06 -0.01 0.20 19 1 0.01 0.01 0.01 0.00 0.00 -0.03 0.06 0.01 0.20 20 1 0.45 -0.03 -0.38 -0.10 -0.01 0.03 0.18 0.02 0.10 21 1 -0.45 -0.03 0.38 -0.10 0.01 0.03 0.18 -0.02 0.10 22 8 0.07 0.05 -0.08 -0.08 -0.03 -0.05 -0.23 0.06 -0.26 23 8 -0.07 0.05 0.08 -0.08 0.03 -0.05 -0.23 -0.06 -0.26 10 11 12 A A A Frequencies -- 436.0786 455.7281 472.8265 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 -0.01 -0.06 0.01 0.05 0.00 0.02 0.07 0.01 -0.05 2 6 -0.11 -0.05 0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 3 6 0.11 -0.05 -0.05 -0.01 0.00 0.02 -0.08 0.00 0.00 4 6 0.01 -0.06 -0.01 0.05 0.00 0.02 0.07 -0.01 -0.05 5 1 -0.09 -0.05 0.04 0.06 0.00 0.01 0.08 0.00 -0.06 6 1 -0.25 -0.05 0.10 -0.07 0.00 0.05 -0.18 0.01 0.05 7 1 0.25 -0.05 -0.10 -0.07 0.00 0.05 -0.18 -0.01 0.05 8 1 0.09 -0.05 -0.04 0.06 0.00 0.01 0.08 0.00 -0.06 9 6 0.00 -0.06 0.00 0.10 0.00 -0.03 -0.15 0.00 0.13 10 1 0.00 -0.07 0.00 0.18 0.00 -0.02 -0.58 0.00 0.11 11 1 0.00 -0.05 0.00 0.07 0.00 -0.11 -0.02 0.00 0.60 12 6 -0.22 -0.05 0.24 -0.12 0.04 -0.18 0.08 0.01 -0.05 13 6 0.22 -0.05 -0.24 -0.12 -0.04 -0.18 0.08 -0.01 -0.05 14 6 0.05 0.05 -0.09 -0.07 -0.34 0.00 0.06 -0.03 -0.01 15 6 -0.09 0.07 0.03 0.08 -0.04 0.04 0.05 0.00 0.06 16 6 0.09 0.07 -0.03 0.08 0.04 0.04 0.05 0.00 0.06 17 6 -0.05 0.05 0.09 -0.07 0.34 0.00 0.06 0.03 -0.01 18 1 -0.19 -0.19 0.32 -0.04 -0.18 -0.07 0.15 -0.01 -0.07 19 1 0.19 -0.19 -0.32 -0.04 0.18 -0.07 0.15 0.01 -0.07 20 1 -0.18 0.13 0.06 0.11 0.19 -0.20 -0.02 0.02 0.12 21 1 0.18 0.13 -0.06 0.11 -0.19 -0.20 -0.02 -0.02 0.12 22 8 -0.08 0.07 -0.12 0.00 0.38 0.10 -0.06 0.02 -0.04 23 8 0.08 0.07 0.12 0.00 -0.38 0.10 -0.06 -0.02 -0.04 13 14 15 A A A Frequencies -- 477.8555 569.7958 585.8122 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 -0.03 0.01 0.00 -0.13 -0.02 0.05 -0.02 0.00 0.01 2 6 0.02 0.00 -0.02 0.23 -0.01 -0.07 0.01 0.00 0.00 3 6 -0.02 0.00 0.02 -0.23 -0.01 0.07 0.01 0.00 0.00 4 6 0.03 0.01 0.00 0.13 -0.02 -0.05 -0.02 0.00 0.01 5 1 0.02 0.02 -0.03 -0.11 -0.02 0.05 -0.04 0.00 0.02 6 1 0.05 -0.01 -0.04 0.54 0.00 -0.19 0.06 0.00 -0.02 7 1 -0.05 -0.01 0.04 -0.54 0.00 0.19 0.06 0.00 -0.02 8 1 -0.02 0.02 0.03 0.11 -0.02 -0.05 -0.04 0.00 0.02 9 6 0.00 0.02 0.00 0.00 0.03 0.00 -0.01 0.00 -0.02 10 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.08 0.00 -0.02 11 1 0.00 0.05 0.00 0.00 0.27 0.00 -0.04 0.00 -0.12 12 6 0.22 0.06 0.08 -0.04 -0.06 0.02 -0.05 0.00 0.04 13 6 -0.22 0.06 -0.08 0.04 -0.06 -0.02 -0.05 0.00 0.04 14 6 -0.15 -0.02 -0.16 0.04 0.00 -0.01 0.16 -0.04 -0.14 15 6 -0.11 -0.05 -0.18 0.00 0.05 0.02 0.03 0.00 0.01 16 6 0.11 -0.05 0.18 0.00 0.05 -0.02 0.03 0.00 0.01 17 6 0.15 -0.02 0.16 -0.04 0.00 0.01 0.16 0.04 -0.14 18 1 0.32 -0.12 0.15 -0.09 -0.11 0.07 -0.19 -0.02 0.11 19 1 -0.32 -0.12 -0.15 0.09 -0.11 -0.07 -0.19 0.02 0.11 20 1 -0.19 0.19 -0.32 -0.01 0.06 0.02 -0.45 0.03 0.42 21 1 0.19 0.19 0.32 0.01 0.06 -0.02 -0.45 -0.03 0.42 22 8 -0.09 -0.03 -0.11 -0.02 0.01 -0.04 -0.04 0.00 0.04 23 8 0.09 -0.03 0.11 0.02 0.01 0.04 -0.04 0.00 0.04 16 17 18 A A A Frequencies -- 630.0224 761.8220 776.1387 Red. masses -- 5.8629 3.7694 3.6844 Frc consts -- 1.3711 1.2889 1.3077 IR Inten -- 0.6644 5.9524 0.2080 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 0.00 -0.12 -0.01 -0.02 0.02 0.04 2 6 -0.05 0.03 0.00 -0.03 -0.03 -0.11 0.01 -0.05 0.05 3 6 0.05 0.03 0.00 -0.03 0.03 -0.11 -0.01 -0.05 -0.05 4 6 -0.07 0.02 0.03 0.00 0.12 -0.01 0.02 0.02 -0.04 5 1 -0.02 0.02 0.01 0.09 -0.09 -0.17 0.17 0.03 -0.12 6 1 -0.13 0.02 0.03 -0.04 0.08 -0.03 0.06 -0.03 0.04 7 1 0.13 0.02 -0.03 -0.04 -0.08 -0.03 -0.06 -0.03 -0.04 8 1 0.02 0.02 -0.01 0.09 0.09 -0.17 -0.17 0.03 0.12 9 6 0.00 0.01 0.00 0.16 0.00 0.11 0.00 0.02 0.00 10 1 0.00 0.10 0.00 -0.22 0.00 0.10 0.00 -0.09 0.00 11 1 0.00 -0.14 0.00 0.24 0.00 0.46 0.00 0.12 0.00 12 6 0.05 -0.24 -0.14 0.10 0.06 0.16 -0.07 0.18 0.06 13 6 -0.05 -0.24 0.14 0.10 -0.06 0.16 0.07 0.18 -0.06 14 6 -0.03 -0.04 0.07 -0.01 -0.05 0.01 -0.04 -0.12 0.05 15 6 0.07 0.29 -0.01 -0.11 -0.02 -0.14 0.01 0.13 -0.04 16 6 -0.07 0.29 0.01 -0.11 0.02 -0.14 -0.01 0.13 0.04 17 6 0.03 -0.04 -0.07 -0.01 0.05 0.01 0.04 -0.12 -0.05 18 1 0.11 -0.21 -0.18 -0.20 0.08 0.28 -0.31 0.34 0.06 19 1 -0.11 -0.21 0.18 -0.20 -0.08 0.28 0.31 0.33 -0.06 20 1 0.09 0.38 -0.11 -0.16 -0.07 -0.06 -0.01 0.30 -0.16 21 1 -0.09 0.38 0.11 -0.16 0.07 -0.06 0.01 0.30 0.16 22 8 -0.12 -0.06 -0.10 0.00 0.07 0.01 0.03 -0.16 0.00 23 8 0.12 -0.06 0.10 0.00 -0.07 0.01 -0.03 -0.16 0.00 19 20 21 A A A Frequencies -- 777.4052 792.6483 808.2614 Red. masses -- 1.9716 6.5844 1.5892 Frc consts -- 0.7020 2.4374 0.6117 IR Inten -- 14.3725 0.6098 25.4908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 0.00 0.01 -0.01 0.02 -0.06 0.01 2 6 0.04 0.00 -0.07 -0.03 0.02 -0.01 -0.07 -0.02 -0.03 3 6 0.04 0.00 -0.07 0.03 0.02 0.01 -0.07 0.02 -0.03 4 6 -0.03 0.08 -0.01 0.00 0.01 0.01 0.02 0.06 0.01 5 1 -0.45 -0.04 0.10 0.27 0.00 -0.11 0.30 -0.06 -0.16 6 1 -0.40 0.03 0.13 0.01 0.01 -0.03 0.36 0.08 -0.12 7 1 -0.40 -0.03 0.13 -0.01 0.01 0.03 0.36 -0.08 -0.12 8 1 -0.45 0.04 0.10 -0.27 0.00 0.11 0.30 0.06 -0.16 9 6 0.15 0.00 0.07 0.00 -0.02 0.00 0.04 0.00 0.04 10 1 -0.06 0.00 0.06 0.00 0.00 0.00 0.01 0.00 0.04 11 1 0.19 0.00 0.24 0.00 -0.02 0.00 0.05 0.00 0.05 12 6 -0.07 -0.02 -0.05 0.10 0.05 -0.11 -0.05 0.00 -0.05 13 6 -0.07 0.02 -0.05 -0.10 0.05 0.11 -0.05 0.00 -0.05 14 6 0.00 0.03 0.00 0.32 -0.10 -0.26 0.00 0.03 -0.02 15 6 0.05 0.01 0.06 -0.11 0.07 0.12 0.03 0.01 0.08 16 6 0.05 -0.01 0.06 0.11 0.07 -0.12 0.03 -0.01 0.08 17 6 0.00 -0.03 0.00 -0.32 -0.10 0.26 0.00 -0.03 -0.02 18 1 -0.07 -0.05 -0.03 0.12 0.06 -0.13 -0.38 -0.08 0.14 19 1 -0.07 0.05 -0.03 -0.12 0.06 0.13 -0.38 0.08 0.14 20 1 0.03 0.04 0.07 -0.26 0.13 0.21 0.17 0.04 -0.07 21 1 0.03 -0.04 0.07 0.26 0.13 -0.21 0.17 -0.04 -0.07 22 8 0.00 -0.03 0.00 0.08 -0.04 -0.06 0.01 -0.04 0.00 23 8 0.00 0.03 0.00 -0.08 -0.04 0.06 0.01 0.04 0.00 22 23 24 A A A Frequencies -- 808.5855 849.3942 855.7210 Red. masses -- 2.8388 1.4357 1.5630 Frc consts -- 1.0936 0.6103 0.6743 IR Inten -- 1.5147 7.2089 1.9777 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.11 -0.01 -0.07 0.00 0.07 0.01 0.03 2 6 0.01 -0.14 0.17 -0.05 0.00 0.00 0.08 -0.06 0.06 3 6 -0.01 -0.14 -0.17 -0.05 0.00 0.00 -0.08 -0.06 -0.06 4 6 -0.03 0.09 -0.11 -0.01 0.07 0.00 -0.07 0.01 -0.03 5 1 0.40 0.15 -0.32 -0.02 -0.05 -0.05 -0.57 0.05 0.21 6 1 0.21 -0.03 0.17 0.32 0.11 -0.05 -0.13 0.00 0.20 7 1 -0.21 -0.03 -0.17 0.32 -0.11 -0.05 0.13 0.00 -0.20 8 1 -0.40 0.14 0.32 -0.02 0.05 -0.05 0.57 0.05 -0.21 9 6 0.00 0.12 0.00 0.04 0.00 0.06 0.00 0.08 0.00 10 1 0.00 -0.13 0.00 0.14 0.00 0.07 0.00 0.08 0.00 11 1 0.00 0.18 0.00 0.00 0.00 -0.06 0.00 -0.13 0.00 12 6 0.04 -0.06 0.00 -0.02 -0.01 -0.01 -0.02 0.02 -0.03 13 6 -0.04 -0.06 0.00 -0.02 0.01 -0.01 0.02 0.02 0.03 14 6 0.00 0.03 0.00 -0.05 0.01 0.04 0.02 -0.01 -0.02 15 6 0.01 -0.02 0.01 0.06 0.00 -0.04 -0.03 0.00 -0.01 16 6 -0.01 -0.02 -0.02 0.06 0.00 -0.04 0.03 0.00 0.01 17 6 0.00 0.03 0.00 -0.05 -0.01 0.04 -0.02 -0.01 0.02 18 1 0.00 -0.14 0.06 0.37 0.07 -0.24 0.09 0.09 -0.12 19 1 0.00 -0.14 -0.06 0.37 -0.07 -0.24 -0.09 0.09 0.12 20 1 0.03 -0.08 0.04 -0.28 0.01 0.26 -0.05 0.04 -0.02 21 1 -0.03 -0.08 -0.04 -0.28 -0.01 0.26 0.05 0.04 0.02 22 8 -0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 8 0.01 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 885.0223 917.3022 931.1909 Red. masses -- 1.6846 1.7413 2.0610 Frc consts -- 0.7774 0.8633 1.0530 IR Inten -- 50.6591 3.7004 3.0087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.03 0.13 -0.03 0.01 0.04 0.01 2 6 -0.03 0.01 0.01 -0.04 0.00 0.05 0.05 -0.01 -0.03 3 6 -0.03 -0.01 0.01 -0.04 0.00 0.05 -0.05 -0.01 0.03 4 6 -0.01 0.05 -0.01 -0.03 -0.13 -0.03 -0.01 0.04 -0.01 5 1 -0.23 -0.03 0.04 -0.35 0.20 -0.06 -0.13 0.06 0.04 6 1 0.21 0.10 -0.01 0.32 -0.12 -0.19 -0.29 -0.11 0.03 7 1 0.21 -0.10 -0.01 0.32 0.12 -0.19 0.29 -0.11 -0.03 8 1 -0.23 0.03 0.04 -0.35 -0.20 -0.06 0.13 0.06 -0.04 9 6 0.02 0.00 0.05 0.14 0.00 -0.02 0.00 -0.02 0.00 10 1 0.14 0.00 0.06 -0.26 0.00 -0.03 0.00 -0.07 0.00 11 1 -0.02 0.00 -0.09 0.24 0.00 0.38 0.00 -0.28 0.00 12 6 0.00 -0.02 0.03 0.01 0.00 -0.01 0.13 0.03 0.08 13 6 0.00 0.02 0.03 0.01 0.00 -0.01 -0.13 0.03 -0.08 14 6 0.09 -0.02 -0.08 0.00 0.00 0.01 0.01 0.00 0.00 15 6 -0.08 0.00 0.04 0.00 0.00 -0.01 0.09 0.03 0.09 16 6 -0.08 0.00 0.04 0.00 0.00 -0.01 -0.09 0.03 -0.09 17 6 0.09 0.02 -0.08 0.00 0.00 0.01 -0.01 0.00 0.00 18 1 0.32 0.09 -0.18 -0.05 -0.04 0.04 -0.20 -0.22 0.38 19 1 0.32 -0.09 -0.18 -0.05 0.04 0.04 0.20 -0.22 -0.38 20 1 0.32 -0.02 -0.31 -0.02 0.00 0.01 0.16 -0.12 0.15 21 1 0.32 0.02 -0.31 -0.02 0.00 0.01 -0.16 -0.12 -0.15 22 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 23 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 28 29 30 A A A Frequencies -- 968.8331 980.3942 984.5651 Red. masses -- 1.3749 1.8589 1.6861 Frc consts -- 0.7604 1.0527 0.9630 IR Inten -- 13.2058 6.0752 1.2533 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.03 -0.14 -0.01 0.04 -0.09 0.03 2 6 -0.10 -0.01 0.03 0.01 0.02 0.02 -0.02 0.03 0.02 3 6 0.10 -0.01 -0.03 -0.01 0.02 -0.02 -0.02 -0.03 0.02 4 6 -0.03 0.00 0.02 -0.03 -0.14 0.01 0.04 0.09 0.03 5 1 -0.28 0.02 0.09 0.14 -0.19 0.08 -0.10 -0.18 0.46 6 1 0.58 0.05 -0.19 0.02 0.20 0.16 0.20 0.15 0.03 7 1 -0.58 0.05 0.19 -0.02 0.20 -0.16 0.20 -0.15 0.03 8 1 0.28 0.02 -0.09 -0.14 -0.19 -0.08 -0.10 0.18 0.46 9 6 0.00 -0.01 0.00 0.00 0.15 0.00 -0.03 0.00 -0.19 10 1 0.00 0.00 0.00 0.00 0.67 0.00 -0.44 0.00 -0.22 11 1 0.00 -0.14 0.00 0.00 0.41 0.00 0.08 0.00 0.22 12 6 0.03 0.02 0.03 0.03 0.01 0.04 0.01 -0.01 -0.01 13 6 -0.03 0.02 -0.03 -0.03 0.01 -0.04 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 15 6 0.03 0.01 0.03 0.03 0.01 0.04 0.00 0.00 -0.01 16 6 -0.03 0.01 -0.03 -0.03 0.01 -0.04 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 18 1 0.08 -0.02 0.03 0.06 -0.04 0.06 -0.04 -0.05 0.05 19 1 -0.08 -0.02 -0.03 -0.06 -0.04 -0.06 -0.04 0.05 0.05 20 1 0.05 -0.03 0.05 0.07 -0.05 0.06 -0.01 -0.01 0.01 21 1 -0.05 -0.03 -0.05 -0.07 -0.05 -0.06 -0.01 0.01 0.01 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1005.1699 1017.9267 1029.6366 Red. masses -- 1.4828 1.2997 1.2827 Frc consts -- 0.8827 0.7935 0.8012 IR Inten -- 14.0678 1.0572 0.9193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 -0.02 0.01 -0.01 0.00 0.00 0.00 2 6 0.03 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 0.00 0.04 0.02 0.01 0.01 0.00 0.00 0.00 5 1 0.38 -0.02 -0.16 0.02 0.03 -0.09 0.00 0.01 -0.02 6 1 -0.10 -0.10 0.00 -0.09 0.01 0.05 -0.02 0.00 0.01 7 1 -0.10 0.10 0.00 0.09 0.01 -0.05 0.02 0.00 -0.01 8 1 0.38 0.02 -0.16 -0.02 0.03 0.09 0.00 0.01 0.02 9 6 0.07 0.00 -0.09 0.00 -0.03 0.00 0.00 -0.01 0.00 10 1 -0.33 0.00 -0.11 0.00 -0.23 0.00 0.00 -0.04 0.00 11 1 0.17 0.00 0.31 0.00 0.12 0.00 0.00 0.03 0.00 12 6 -0.04 0.02 0.02 -0.02 0.01 0.07 0.00 0.00 0.01 13 6 -0.04 -0.02 0.02 0.02 0.01 -0.07 0.00 0.00 -0.01 14 6 -0.01 0.00 -0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.01 0.01 0.03 0.03 0.02 0.06 0.09 0.01 -0.06 16 6 0.01 -0.01 0.03 -0.03 0.02 -0.06 -0.09 0.01 0.06 17 6 -0.01 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.00 18 1 0.21 0.25 -0.23 0.58 0.09 -0.23 0.11 0.02 -0.04 19 1 0.21 -0.25 -0.23 -0.58 0.09 0.23 -0.11 0.02 0.04 20 1 0.02 0.09 -0.04 0.18 -0.06 -0.01 -0.49 0.00 0.48 21 1 0.02 -0.09 -0.04 -0.18 -0.06 0.01 0.49 0.00 -0.48 22 8 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 23 8 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1082.3465 1099.0052 1109.1345 Red. masses -- 1.5309 1.1950 1.1894 Frc consts -- 1.0567 0.8504 0.8621 IR Inten -- 22.9896 0.4688 19.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.04 0.04 0.05 -0.02 -0.01 -0.03 2 6 -0.02 0.01 -0.03 -0.02 -0.03 -0.03 0.03 0.03 0.05 3 6 -0.02 -0.01 -0.03 0.02 -0.03 0.03 0.03 -0.03 0.05 4 6 0.05 -0.03 0.00 -0.04 0.04 -0.05 -0.02 0.01 -0.03 5 1 -0.12 0.00 0.24 0.15 -0.08 0.49 -0.11 0.08 -0.34 6 1 0.02 -0.04 -0.09 -0.05 -0.31 -0.24 0.06 0.44 0.35 7 1 0.02 0.04 -0.09 0.05 -0.31 0.24 0.06 -0.44 0.35 8 1 -0.12 0.00 0.24 -0.15 -0.08 -0.49 -0.11 -0.08 -0.34 9 6 -0.02 0.00 0.03 0.00 0.02 0.00 -0.01 0.00 -0.03 10 1 0.10 0.00 0.04 0.00 0.00 0.00 -0.05 0.00 -0.04 11 1 -0.05 0.00 -0.09 0.00 0.37 0.00 -0.01 0.00 -0.01 12 6 0.04 0.06 0.03 0.00 0.00 0.00 0.03 0.01 0.01 13 6 0.04 -0.06 0.03 0.00 0.00 0.00 0.03 -0.01 0.01 14 6 -0.07 0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 15 6 0.04 0.03 0.04 0.00 0.00 0.00 0.01 0.01 0.01 16 6 0.04 -0.03 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 17 6 -0.07 -0.01 -0.06 0.00 0.00 0.00 -0.02 0.00 -0.01 18 1 -0.17 0.44 -0.11 0.06 0.01 -0.03 -0.10 0.05 0.03 19 1 -0.17 -0.44 -0.11 -0.06 0.01 0.03 -0.10 -0.05 0.03 20 1 -0.11 0.35 -0.10 0.01 0.00 0.01 -0.05 0.15 -0.05 21 1 -0.11 -0.35 -0.10 -0.01 0.00 -0.01 -0.05 -0.15 -0.05 22 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1129.6452 1145.7206 1165.0065 Red. masses -- 2.3269 1.1513 1.1242 Frc consts -- 1.7495 0.8904 0.8990 IR Inten -- 4.0040 1.6971 13.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.06 0.05 -0.01 -0.05 -0.01 0.00 0.01 2 6 -0.03 0.14 -0.12 -0.01 0.00 0.00 0.00 0.01 -0.01 3 6 -0.03 -0.14 -0.12 0.01 0.00 0.00 0.00 -0.01 -0.01 4 6 -0.02 -0.13 0.06 -0.05 -0.01 0.05 -0.01 0.00 0.01 5 1 0.27 0.05 0.29 -0.17 0.03 -0.09 0.07 -0.02 0.04 6 1 -0.01 0.48 0.11 -0.01 0.11 0.08 -0.02 -0.05 -0.05 7 1 -0.01 -0.48 0.11 0.01 0.11 -0.08 -0.02 0.05 -0.05 8 1 0.27 -0.05 0.29 0.17 0.03 0.09 0.07 0.02 0.04 9 6 0.05 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 0.01 10 1 0.07 0.00 0.06 0.00 -0.47 0.00 0.00 0.00 0.01 11 1 0.07 0.00 0.10 0.00 0.78 0.00 0.02 0.00 0.04 12 6 -0.02 0.00 0.00 0.02 0.00 -0.02 0.01 -0.05 0.02 13 6 -0.02 0.00 0.00 -0.02 0.00 0.02 0.01 0.05 0.02 14 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 18 1 0.09 -0.04 -0.03 -0.13 -0.04 0.07 0.18 -0.36 0.14 19 1 0.09 0.04 -0.03 0.13 -0.04 -0.07 0.18 0.36 0.14 20 1 0.04 -0.10 0.04 0.01 -0.01 0.01 -0.18 0.47 -0.21 21 1 0.04 0.10 0.04 -0.01 -0.01 -0.01 -0.18 -0.47 -0.21 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 40 41 42 A A A Frequencies -- 1246.1228 1297.9140 1322.9624 Red. masses -- 1.9885 1.6910 1.5897 Frc consts -- 1.8193 1.6784 1.6393 IR Inten -- 0.0076 3.0851 1.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.06 0.00 0.06 -0.08 0.10 2 6 0.00 0.00 -0.01 0.02 0.01 0.06 0.00 0.07 -0.01 3 6 0.00 0.00 0.01 -0.02 0.01 -0.06 0.00 0.07 0.01 4 6 -0.01 -0.01 0.01 0.01 0.06 0.00 -0.06 -0.08 -0.10 5 1 -0.01 -0.01 0.01 -0.11 0.11 -0.12 -0.18 0.09 -0.44 6 1 -0.01 0.02 0.01 -0.01 -0.15 -0.05 -0.07 -0.37 -0.32 7 1 0.01 0.02 -0.01 0.01 -0.15 0.05 0.07 -0.37 0.32 8 1 0.01 -0.01 -0.01 0.11 0.11 0.12 0.18 0.09 0.44 9 6 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.06 0.00 10 1 0.00 -0.07 0.00 0.00 0.82 0.00 0.00 -0.04 0.00 11 1 0.00 0.05 0.00 0.00 0.37 0.00 0.00 0.03 0.00 12 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.12 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.00 15 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.12 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.29 -0.37 0.17 0.02 -0.03 0.01 0.00 0.03 -0.02 19 1 -0.29 -0.37 -0.17 -0.02 -0.03 -0.01 0.00 0.03 0.02 20 1 -0.18 0.35 -0.21 -0.01 0.02 -0.01 0.00 0.00 0.00 21 1 0.18 0.35 0.21 0.01 0.02 0.01 0.00 0.00 0.00 22 8 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1323.1233 1391.4268 1392.5058 Red. masses -- 2.8087 1.5610 3.2578 Frc consts -- 2.8970 1.7806 3.7219 IR Inten -- 159.2364 0.9480 22.6352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 0.03 0.19 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.12 -0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.12 -0.12 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.12 -0.03 0.19 5 1 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.32 0.25 -0.35 6 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.11 0.03 7 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.11 0.03 8 1 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.32 -0.25 -0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.10 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 -0.11 11 1 0.00 0.00 -0.01 0.00 0.03 0.00 -0.02 0.00 0.07 12 6 -0.06 0.02 -0.06 0.07 -0.07 0.07 -0.05 0.10 0.00 13 6 -0.06 -0.02 -0.06 -0.07 -0.07 -0.07 -0.05 -0.10 0.00 14 6 0.17 -0.01 0.19 0.01 -0.01 0.01 0.01 0.00 0.00 15 6 -0.05 0.01 -0.06 0.04 -0.05 0.06 0.00 0.01 0.00 16 6 -0.05 -0.01 -0.06 -0.04 -0.05 -0.06 0.00 -0.01 0.00 17 6 0.17 0.01 0.19 -0.01 -0.01 -0.01 0.01 0.00 0.00 18 1 -0.21 0.34 -0.20 -0.17 0.47 -0.15 0.24 -0.16 0.05 19 1 -0.21 -0.34 -0.20 0.17 0.47 0.15 0.24 0.16 0.05 20 1 -0.19 0.36 -0.23 -0.14 0.40 -0.16 0.00 0.02 -0.01 21 1 -0.19 -0.36 -0.23 0.14 0.40 0.16 0.00 -0.02 -0.01 22 8 -0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.02 0.00 23 8 -0.02 0.01 -0.03 0.00 0.04 0.00 0.01 0.02 0.00 46 47 48 A A A Frequencies -- 1409.7070 1464.4843 1497.1439 Red. masses -- 2.3983 3.1469 1.5027 Frc consts -- 2.8081 3.9765 1.9844 IR Inten -- 0.7329 13.2143 4.6913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.03 -0.13 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.01 -0.12 0.04 0.00 -0.10 -0.02 3 6 0.00 0.00 0.00 0.01 0.12 0.04 0.00 0.10 -0.02 4 6 0.01 0.00 -0.01 -0.04 -0.03 -0.13 -0.01 -0.02 0.00 5 1 0.02 0.00 -0.01 0.12 -0.12 0.38 0.03 -0.01 0.09 6 1 0.00 -0.01 -0.01 0.08 0.15 0.25 0.04 0.08 0.12 7 1 0.00 -0.01 0.01 0.08 -0.15 0.25 0.04 -0.08 0.12 8 1 -0.02 0.00 0.01 0.12 0.12 0.38 0.03 0.01 0.09 9 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.06 0.00 -0.05 10 1 0.00 -0.01 0.00 0.20 0.00 0.05 0.66 0.00 0.01 11 1 0.00 -0.05 0.00 0.06 0.00 0.14 0.15 0.00 0.64 12 6 -0.08 0.06 -0.10 -0.05 0.24 -0.01 0.01 -0.09 0.01 13 6 0.08 0.06 0.10 -0.05 -0.24 -0.01 0.01 0.09 0.01 14 6 -0.09 0.00 -0.09 0.02 -0.01 0.01 0.00 0.01 0.00 15 6 0.10 -0.07 0.11 -0.01 0.03 0.00 0.00 -0.01 0.00 16 6 -0.10 -0.07 -0.11 -0.01 -0.03 0.00 0.00 0.01 0.00 17 6 0.09 0.00 0.09 0.02 0.01 0.01 0.00 -0.01 0.00 18 1 0.06 -0.37 0.10 0.20 -0.19 0.16 -0.08 0.08 -0.07 19 1 -0.06 -0.37 -0.10 0.20 0.19 0.16 -0.08 -0.08 -0.07 20 1 -0.12 0.50 -0.16 0.00 0.02 0.00 0.00 0.00 0.00 21 1 0.12 0.50 0.16 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.01 -0.04 0.00 0.00 0.02 0.00 23 8 0.01 0.00 0.01 0.01 0.04 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1509.0753 1509.5962 1670.3086 Red. masses -- 3.2082 2.0361 7.8220 Frc consts -- 4.3046 2.7338 12.8577 IR Inten -- 15.2190 0.7043 22.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.18 0.00 -0.05 0.01 0.00 0.00 0.00 2 6 -0.06 -0.09 -0.22 0.01 0.17 0.03 0.00 0.00 0.00 3 6 0.06 -0.09 0.22 0.01 -0.17 0.03 0.00 0.00 0.00 4 6 -0.06 0.04 -0.18 0.00 0.05 0.01 0.00 0.00 0.00 5 1 -0.09 0.17 -0.16 -0.06 0.00 -0.19 0.01 0.00 0.00 6 1 0.03 0.50 0.17 -0.05 -0.17 -0.22 0.00 0.00 0.00 7 1 -0.03 0.50 -0.17 -0.05 0.17 -0.22 0.00 0.00 0.00 8 1 0.09 0.17 0.16 -0.06 0.00 -0.19 0.01 0.00 0.00 9 6 0.00 -0.04 0.00 -0.06 0.00 -0.05 0.00 0.00 0.00 10 1 0.00 0.31 0.00 0.60 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.08 0.00 0.10 0.00 0.52 0.01 0.00 0.01 12 6 -0.01 0.00 0.00 -0.01 0.10 -0.01 0.00 -0.03 0.00 13 6 0.01 0.00 0.00 -0.01 -0.10 -0.01 0.00 0.03 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.09 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.53 -0.05 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.53 -0.05 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.09 0.00 18 1 0.04 0.00 -0.02 0.04 -0.06 0.07 -0.03 0.02 -0.02 19 1 -0.04 0.00 0.02 0.04 0.06 0.07 -0.03 -0.02 -0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 -0.12 0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.12 0.33 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.12 0.02 23 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.12 0.02 52 53 54 A A A Frequencies -- 1748.6282 1750.6757 3018.9338 Red. masses -- 10.7583 9.9711 1.0716 Frc consts -- 19.3815 18.0055 5.7545 IR Inten -- 397.1859 82.1319 16.0065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.03 0.00 0.01 0.03 -0.01 0.00 0.00 -0.01 -0.01 6 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 0.03 0.00 -0.01 0.03 0.01 0.00 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 10 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 0.16 11 1 0.00 0.02 0.00 0.00 0.00 -0.02 0.95 0.00 -0.26 12 6 0.01 -0.06 0.01 -0.02 0.08 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.06 -0.01 -0.02 -0.08 -0.01 0.00 0.00 0.00 14 6 0.07 0.52 -0.04 0.07 0.49 -0.04 0.00 0.00 0.00 15 6 0.00 -0.05 0.00 0.01 -0.16 0.02 0.00 0.00 0.00 16 6 0.00 -0.05 0.00 0.01 0.16 0.02 0.00 0.00 0.00 17 6 -0.07 0.52 0.04 0.07 -0.49 -0.04 0.00 0.00 0.00 18 1 -0.09 0.18 -0.08 0.10 -0.18 0.07 0.00 0.00 0.00 19 1 0.09 0.18 0.08 0.10 0.18 0.07 0.00 0.00 0.00 20 1 -0.08 0.18 -0.10 -0.11 0.19 -0.16 0.00 0.00 0.00 21 1 0.08 0.18 0.10 -0.11 -0.19 -0.16 0.00 0.00 0.00 22 8 0.04 -0.33 -0.03 -0.04 0.30 0.03 0.00 0.00 0.00 23 8 -0.04 -0.33 0.03 -0.04 -0.30 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3140.6539 3189.0865 3189.9364 Red. masses -- 1.0910 1.0875 1.0869 Frc consts -- 6.3404 6.5168 6.5161 IR Inten -- 14.1151 3.7582 2.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.01 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 9 6 0.01 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.00 0.98 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.14 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.02 -0.03 -0.05 0.00 -0.01 -0.01 13 6 0.00 0.00 0.00 0.02 -0.03 0.05 0.00 -0.01 0.01 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 -0.01 -0.01 -0.01 0.03 0.03 0.04 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.03 0.24 0.34 0.55 0.04 0.06 0.10 19 1 -0.01 0.02 -0.03 -0.24 0.34 -0.55 -0.04 0.06 -0.10 20 1 0.00 0.00 0.00 0.08 0.07 0.08 -0.40 -0.37 -0.43 21 1 0.00 0.00 0.00 -0.08 0.07 -0.08 0.40 -0.37 0.43 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3202.8750 3208.8222 3220.9507 Red. masses -- 1.0927 1.0979 1.0866 Frc consts -- 6.6044 6.6605 6.6419 IR Inten -- 7.0795 8.2304 0.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 5 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.06 0.39 0.10 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.17 -0.33 0.44 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.17 -0.33 -0.44 8 1 -0.01 0.04 -0.01 0.00 -0.01 0.00 -0.06 0.39 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.05 0.01 0.01 0.01 0.00 0.00 0.00 13 6 -0.02 0.03 -0.05 0.01 -0.01 0.01 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 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.00 0.00 0.00 16 6 -0.01 0.01 -0.01 -0.03 0.04 -0.04 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 0.34 0.54 -0.06 -0.08 -0.13 0.01 0.01 0.02 19 1 0.23 -0.34 0.54 -0.06 0.08 -0.13 -0.01 0.01 -0.02 20 1 0.09 0.09 0.10 0.39 0.36 0.43 0.00 0.00 0.00 21 1 0.09 -0.09 0.10 0.39 -0.36 0.43 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3228.7807 3237.0308 3247.0043 Red. masses -- 1.0915 1.0954 1.1038 Frc consts -- 6.7040 6.7627 6.8564 IR Inten -- 3.7562 6.6468 3.2331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.03 0.01 2 6 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.02 0.03 -0.04 3 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 -0.04 4 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 5 1 0.09 0.58 0.14 0.08 0.55 0.14 -0.05 -0.34 -0.09 6 1 0.11 -0.21 0.27 -0.12 0.23 -0.31 0.18 -0.35 0.46 7 1 0.11 0.21 0.27 0.12 0.23 0.31 0.18 0.35 0.46 8 1 0.09 -0.58 0.14 -0.08 0.55 -0.14 -0.05 0.34 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 19 1 0.01 -0.02 0.03 -0.01 0.01 -0.02 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1727.279971824.843322710.03261 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 1595.80 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 4343.57 4518.69 4588.38 4589.60 4608.22 4616.77 4634.22 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 0.147926D-66 -66.829955 -153.881658 Total V=0 0.312430D+17 16.494753 37.980571 Vib (Bot) 0.156633D-80 -80.805117 -186.060657 Vib (Bot) 1 0.246304D+01 0.391471 0.901395 Vib (Bot) 2 0.202997D+01 0.307490 0.708021 Vib (Bot) 3 0.160688D+01 0.205983 0.474294 Vib (Bot) 4 0.153450D+01 0.185966 0.428204 Vib (Bot) 5 0.108117D+01 0.033894 0.078043 Vib (Bot) 6 0.706689D+00 -0.150772 -0.347165 Vib (Bot) 7 0.674111D+00 -0.171268 -0.394360 Vib (Bot) 8 0.441092D+00 -0.355471 -0.818501 Vib (Bot) 9 0.397656D+00 -0.400492 -0.922167 Vib (Bot) 10 0.374538D+00 -0.426504 -0.982061 Vib (Bot) 11 0.355885D+00 -0.448690 -1.033146 Vib (Bot) 12 0.350637D+00 -0.455142 -1.048003 Vib (Bot) 13 0.270161D+00 -0.568378 -1.308738 Vib (Bot) 14 0.258605D+00 -0.587362 -1.352452 Vib (V=0) 0.330819D+03 2.519591 5.801572 Vib (V=0) 1 0.301327D+01 0.479039 1.103027 Vib (V=0) 2 0.259064D+01 0.413407 0.951905 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 0.228192 0.525431 Vib (V=0) 6 0.136568D+01 0.135350 0.311656 Vib (V=0) 7 0.133930D+01 0.126878 0.292148 Vib (V=0) 8 0.116676D+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 -0.000000182 -0.000006007 -0.000014639 2 6 -0.000006952 -0.000004644 -0.000005503 3 6 -0.000007374 0.000004358 -0.000004038 4 6 0.000000222 0.000006109 -0.000015730 5 1 0.000000518 0.000000914 0.000003799 6 1 -0.000001143 0.000000158 0.000000240 7 1 -0.000000910 0.000000245 -0.000000221 8 1 0.000000545 -0.000000904 0.000003941 9 6 0.000002715 -0.000000249 0.000000601 10 1 -0.000000911 -0.000000002 -0.000000841 11 1 -0.000000109 0.000000010 -0.000000325 12 6 0.000005977 0.000011592 0.000008782 13 6 0.000005485 -0.000011415 0.000009570 14 6 0.000000313 0.000001897 0.000002182 15 6 0.000002703 -0.000001785 0.000001967 16 6 0.000003121 0.000001873 0.000001871 17 6 0.000000128 -0.000002123 0.000002415 18 1 -0.000001226 -0.000000602 0.000000685 19 1 -0.000001016 0.000000295 0.000000002 20 1 0.000000109 0.000000341 0.000001312 21 1 0.000000108 -0.000000433 0.000001173 22 8 -0.000001088 0.000000570 0.000001374 23 8 -0.000001034 -0.000000198 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015730 RMS 0.000004393 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013197 RMS 0.000003024 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: R4 R11 D58 D60 D35 1 -0.57024 -0.57024 -0.14771 0.14771 -0.14535 D7 D73 D67 R14 D37 1 0.14535 0.11654 -0.11654 0.10920 -0.10844 Angle between quadratic step and forces= 69.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012430 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 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R2 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R3 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R4 4.16607 -0.00001 0.00000 0.00022 0.00022 4.16628 R5 2.64421 -0.00001 0.00000 0.00001 0.00001 2.64422 R6 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R7 2.65629 0.00000 0.00000 -0.00004 -0.00004 2.65625 R8 2.04927 0.00000 0.00000 0.00000 0.00000 2.04928 R9 2.04975 0.00000 0.00000 0.00000 0.00000 2.04975 R10 2.85758 0.00000 0.00000 -0.00002 -0.00002 2.85756 R11 4.16606 -0.00001 0.00000 0.00022 0.00022 4.16628 R12 2.06239 0.00000 0.00000 0.00000 0.00000 2.06239 R13 2.08361 0.00000 0.00000 0.00000 0.00000 2.08362 R14 2.66466 0.00001 0.00000 -0.00003 -0.00003 2.66464 R15 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R16 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R17 2.79741 0.00000 0.00000 -0.00001 -0.00001 2.79741 R18 2.05259 0.00000 0.00000 0.00000 0.00000 2.05259 R19 2.81286 0.00000 0.00000 0.00000 0.00000 2.81285 R20 2.31923 0.00000 0.00000 0.00000 0.00000 2.31923 R21 2.54159 0.00000 0.00000 0.00000 0.00000 2.54159 R22 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R23 2.81286 0.00000 0.00000 -0.00001 -0.00001 2.81285 R24 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R25 2.31922 0.00000 0.00000 0.00000 0.00000 2.31923 A1 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A2 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A3 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A4 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A5 1.77786 0.00000 0.00000 0.00003 0.00003 1.77789 A6 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A7 1.90025 0.00000 0.00000 0.00000 0.00000 1.90026 A8 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A9 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A10 1.90026 0.00000 0.00000 0.00000 0.00000 1.90026 A11 2.19029 0.00000 0.00000 -0.00001 -0.00001 2.19029 A12 2.18470 0.00000 0.00000 0.00000 0.00000 2.18470 A13 2.16626 0.00000 0.00000 -0.00002 -0.00002 2.16624 A14 1.85838 0.00000 0.00000 0.00004 0.00004 1.85842 A15 1.77578 -0.00001 0.00000 -0.00018 -0.00018 1.77560 A16 2.15969 0.00000 0.00000 0.00004 0.00004 2.15973 A17 1.77785 0.00000 0.00000 0.00003 0.00003 1.77789 A18 1.55569 0.00001 0.00000 0.00003 0.00003 1.55572 A19 1.73714 0.00000 0.00000 0.00002 0.00002 1.73716 A20 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A21 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A22 2.02699 0.00000 0.00000 0.00000 0.00000 2.02699 A23 1.89062 0.00000 0.00000 -0.00001 -0.00001 1.89060 A24 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A25 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77606 A26 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A27 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A28 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A29 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A30 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A31 1.77607 0.00000 0.00000 -0.00001 -0.00001 1.77606 A32 1.73603 0.00000 0.00000 -0.00007 -0.00007 1.73596 A33 1.59930 0.00000 0.00000 -0.00003 -0.00003 1.59927 A34 2.10666 0.00000 0.00000 0.00000 0.00000 2.10666 A35 2.09242 0.00000 0.00000 0.00002 0.00002 2.09244 A36 1.99031 0.00000 0.00000 0.00003 0.00003 1.99034 A37 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A38 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A39 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A40 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A41 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A42 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A43 2.12899 0.00000 0.00000 0.00000 0.00000 2.12899 A44 2.13417 0.00000 0.00000 0.00000 0.00000 2.13417 A45 2.01868 0.00000 0.00000 0.00000 0.00000 2.01868 A46 2.03345 0.00000 0.00000 0.00000 0.00000 2.03344 A47 2.14287 0.00000 0.00000 0.00001 0.00001 2.14287 A48 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 D1 -3.03147 0.00000 0.00000 -0.00003 -0.00003 -3.03150 D2 0.23934 0.00000 0.00000 -0.00001 -0.00001 0.23933 D3 -0.34080 0.00000 0.00000 0.00009 0.00009 -0.34071 D4 2.93001 0.00000 0.00000 0.00012 0.00012 2.93013 D5 1.27541 0.00001 0.00000 0.00008 0.00008 1.27550 D6 -1.73696 0.00000 0.00000 0.00010 0.00010 -1.73686 D7 0.51168 0.00000 0.00000 -0.00014 -0.00014 0.51153 D8 2.70117 0.00000 0.00000 -0.00012 -0.00012 2.70105 D9 -1.46131 0.00000 0.00000 -0.00013 -0.00013 -1.46144 D10 -3.07871 0.00000 0.00000 -0.00004 -0.00004 -3.07874 D11 -0.88921 0.00000 0.00000 -0.00002 -0.00002 -0.88923 D12 1.23149 0.00000 0.00000 -0.00003 -0.00003 1.23147 D13 -1.26847 0.00001 0.00000 0.00003 0.00003 -1.26844 D14 0.92103 0.00001 0.00000 0.00005 0.00005 0.92108 D15 3.04173 0.00001 0.00000 0.00004 0.00004 3.04178 D16 -1.18011 0.00000 0.00000 -0.00006 -0.00006 -1.18017 D17 0.98924 0.00000 0.00000 -0.00008 -0.00008 0.98916 D18 2.99113 0.00000 0.00000 -0.00007 -0.00007 2.99107 D19 2.85193 0.00000 0.00000 0.00003 0.00003 2.85196 D20 -1.26190 0.00000 0.00000 0.00001 0.00001 -1.26189 D21 0.73999 0.00000 0.00000 0.00002 0.00002 0.74001 D22 0.68135 0.00000 0.00000 -0.00002 -0.00002 0.68134 D23 2.85071 0.00000 0.00000 -0.00004 -0.00004 2.85067 D24 -1.43058 0.00000 0.00000 -0.00003 -0.00003 -1.43061 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.01186 0.00000 0.00000 0.00002 0.00002 -3.01184 D27 3.01186 0.00000 0.00000 -0.00002 -0.00002 3.01184 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.03147 0.00000 0.00000 0.00003 0.00003 3.03150 D30 0.34080 0.00000 0.00000 -0.00009 -0.00009 0.34071 D31 -1.27541 -0.00001 0.00000 -0.00008 -0.00008 -1.27550 D32 -0.23934 0.00000 0.00000 0.00001 0.00001 -0.23933 D33 -2.93001 0.00000 0.00000 -0.00011 -0.00011 -2.93013 D34 1.73696 0.00000 0.00000 -0.00010 -0.00010 1.73686 D35 -0.51168 0.00000 0.00000 0.00014 0.00014 -0.51153 D36 -2.70117 0.00000 0.00000 0.00012 0.00012 -2.70105 D37 1.46131 0.00000 0.00000 0.00013 0.00013 1.46144 D38 3.07871 0.00000 0.00000 0.00004 0.00004 3.07874 D39 0.88921 0.00000 0.00000 0.00002 0.00002 0.88923 D40 -1.23149 0.00000 0.00000 0.00003 0.00003 -1.23147 D41 1.26847 -0.00001 0.00000 -0.00003 -0.00003 1.26844 D42 -0.92102 -0.00001 0.00000 -0.00005 -0.00005 -0.92108 D43 -3.04173 -0.00001 0.00000 -0.00005 -0.00005 -3.04178 D44 1.18011 0.00000 0.00000 0.00006 0.00006 1.18017 D45 -0.98924 0.00000 0.00000 0.00008 0.00008 -0.98916 D46 -2.99113 0.00000 0.00000 0.00006 0.00006 -2.99107 D47 -2.85193 0.00000 0.00000 -0.00003 -0.00003 -2.85196 D48 1.26190 0.00000 0.00000 -0.00001 -0.00001 1.26189 D49 -0.73999 0.00000 0.00000 -0.00002 -0.00002 -0.74001 D50 -0.68135 0.00000 0.00000 0.00002 0.00002 -0.68134 D51 -2.85071 0.00000 0.00000 0.00004 0.00004 -2.85067 D52 1.43058 0.00000 0.00000 0.00003 0.00003 1.43061 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 1.89551 0.00000 0.00000 -0.00009 -0.00009 1.89542 D55 -1.72463 0.00000 0.00000 0.00003 0.00003 -1.72460 D56 -1.89551 0.00000 0.00000 0.00009 0.00009 -1.89542 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.66305 0.00000 0.00000 0.00013 0.00013 2.66317 D59 1.72463 0.00000 0.00000 -0.00003 -0.00003 1.72460 D60 -2.66305 0.00000 0.00000 -0.00013 -0.00013 -2.66317 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.74095 0.00000 0.00000 0.00006 0.00006 -1.74089 D63 1.40798 0.00000 0.00000 0.00006 0.00006 1.40804 D64 0.17608 0.00000 0.00000 0.00000 0.00000 0.17608 D65 -2.95818 0.00000 0.00000 0.00000 0.00000 -2.95818 D66 2.86523 0.00000 0.00000 0.00012 0.00012 2.86535 D67 -0.26903 0.00000 0.00000 0.00012 0.00012 -0.26890 D68 1.74095 0.00000 0.00000 -0.00006 -0.00006 1.74089 D69 -1.40797 0.00000 0.00000 -0.00006 -0.00006 -1.40804 D70 -0.17608 0.00000 0.00000 0.00000 0.00000 -0.17608 D71 2.95818 0.00000 0.00000 0.00000 0.00000 2.95818 D72 -2.86523 0.00000 0.00000 -0.00012 -0.00012 -2.86535 D73 0.26903 0.00000 0.00000 -0.00012 -0.00012 0.26890 D74 0.17851 0.00000 0.00000 0.00000 0.00000 0.17851 D75 -3.01760 0.00000 0.00000 -0.00002 -0.00002 -3.01762 D76 -2.95591 0.00000 0.00000 0.00000 0.00000 -2.95590 D77 0.13117 0.00000 0.00000 -0.00002 -0.00002 0.13115 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 3.08347 0.00000 0.00000 -0.00002 -0.00002 3.08344 D80 -3.08347 0.00000 0.00000 0.00002 0.00002 -3.08344 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -0.17851 0.00000 0.00000 0.00000 0.00000 -0.17851 D83 2.95591 0.00000 0.00000 0.00000 0.00000 2.95590 D84 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D85 -0.13117 0.00000 0.00000 0.00002 0.00002 -0.13115 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-4.962414D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4056 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0847 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5122 -DE/DX = 0.0 ! ! R4 R(1,12) 2.2046 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3993 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0847 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5122 -DE/DX = 0.0 ! ! R11 R(4,13) 2.2046 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0914 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1026 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4101 -DE/DX = 0.0 ! ! R15 R(12,17) 1.4803 -DE/DX = 0.0 ! ! R16 R(12,18) 1.0862 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4803 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0862 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4885 -DE/DX = 0.0 ! ! R20 R(14,23) 1.2273 -DE/DX = 0.0 ! ! R21 R(15,16) 1.345 -DE/DX = 0.0 ! ! R22 R(15,20) 1.0873 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4885 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0873 -DE/DX = 0.0 ! ! R25 R(17,22) 1.2273 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1176 -DE/DX = 0.0 ! ! A2 A(2,1,9) 106.4775 -DE/DX = 0.0 ! ! A3 A(2,1,12) 101.7446 -DE/DX = 0.0 ! ! A4 A(5,1,9) 123.7413 -DE/DX = 0.0 ! ! A5 A(5,1,12) 101.8636 -DE/DX = 0.0 ! ! A6 A(9,1,12) 89.1343 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8766 -DE/DX = 0.0 ! ! A8 A(1,2,6) 125.1739 -DE/DX = 0.0 ! ! A9 A(3,2,6) 125.4945 -DE/DX = 0.0 ! ! A10 A(2,3,4) 108.8766 -DE/DX = 0.0 ! ! A11 A(2,3,7) 125.4944 -DE/DX = 0.0 ! ! A12 A(4,3,7) 125.1738 -DE/DX = 0.0 ! ! A13 A(3,4,8) 124.1177 -DE/DX = 0.0 ! ! A14 A(3,4,9) 106.4775 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.7447 -DE/DX = 0.0 ! ! A16 A(8,4,9) 123.7412 -DE/DX = 0.0 ! ! A17 A(8,4,13) 101.8635 -DE/DX = 0.0 ! ! A18 A(9,4,13) 89.1344 -DE/DX = 0.0 ! ! A19 A(1,9,4) 99.5309 -DE/DX = 0.0 ! ! A20 A(1,9,10) 116.1379 -DE/DX = 0.0 ! ! A21 A(1,9,11) 108.3244 -DE/DX = 0.0 ! ! A22 A(4,9,10) 116.1379 -DE/DX = 0.0 ! ! A23 A(4,9,11) 108.3244 -DE/DX = 0.0 ! ! A24 A(10,9,11) 107.8709 -DE/DX = 0.0 ! ! A25 A(1,12,13) 101.7609 -DE/DX = 0.0 ! ! A26 A(1,12,17) 99.4674 -DE/DX = 0.0 ! ! A27 A(1,12,18) 91.633 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.7027 -DE/DX = 0.0 ! ! A29 A(13,12,18) 119.8868 -DE/DX = 0.0 ! ! A30 A(17,12,18) 114.0366 -DE/DX = 0.0 ! ! A31 A(4,13,12) 101.761 -DE/DX = 0.0 ! ! A32 A(4,13,14) 99.4673 -DE/DX = 0.0 ! ! A33 A(4,13,19) 91.6329 -DE/DX = 0.0 ! ! A34 A(12,13,14) 120.7027 -DE/DX = 0.0 ! ! A35 A(12,13,19) 119.8868 -DE/DX = 0.0 ! ! A36 A(14,13,19) 114.0366 -DE/DX = 0.0 ! ! A37 A(13,14,15) 116.5079 -DE/DX = 0.0 ! ! A38 A(13,14,23) 122.7772 -DE/DX = 0.0 ! ! A39 A(15,14,23) 120.7136 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.9823 -DE/DX = 0.0 ! ! A41 A(14,15,20) 115.6616 -DE/DX = 0.0 ! ! A42 A(16,15,20) 122.2791 -DE/DX = 0.0 ! ! A43 A(15,16,17) 121.9822 -DE/DX = 0.0 ! ! A44 A(15,16,21) 122.2792 -DE/DX = 0.0 ! ! A45 A(17,16,21) 115.6616 -DE/DX = 0.0 ! ! A46 A(12,17,16) 116.5079 -DE/DX = 0.0 ! ! A47 A(12,17,22) 122.7772 -DE/DX = 0.0 ! ! A48 A(16,17,22) 120.7135 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -173.6904 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) 13.7133 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -19.5265 -DE/DX = 0.0 ! ! D4 D(9,1,2,6) 167.8772 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 73.0757 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) -99.5206 -DE/DX = 0.0 ! ! D7 D(2,1,9,4) 29.3168 -DE/DX = 0.0 ! ! D8 D(2,1,9,10) 154.7656 -DE/DX = 0.0 ! ! D9 D(2,1,9,11) -83.7269 -DE/DX = 0.0 ! ! D10 D(5,1,9,4) -176.397 -DE/DX = 0.0 ! ! D11 D(5,1,9,10) -50.9483 -DE/DX = 0.0 ! ! D12 D(5,1,9,11) 70.5593 -DE/DX = 0.0 ! ! D13 D(12,1,9,4) -72.6779 -DE/DX = 0.0 ! ! D14 D(12,1,9,10) 52.7709 -DE/DX = 0.0 ! ! D15 D(12,1,9,11) 174.2784 -DE/DX = 0.0 ! ! D16 D(2,1,12,13) -67.6155 -DE/DX = 0.0 ! ! D17 D(2,1,12,17) 56.6794 -DE/DX = 0.0 ! ! D18 D(2,1,12,18) 171.3794 -DE/DX = 0.0 ! ! D19 D(5,1,12,13) 163.4034 -DE/DX = 0.0 ! ! D20 D(5,1,12,17) -72.3018 -DE/DX = 0.0 ! ! D21 D(5,1,12,18) 42.3982 -DE/DX = 0.0 ! ! D22 D(9,1,12,13) 39.0387 -DE/DX = 0.0 ! ! D23 D(9,1,12,17) 163.3336 -DE/DX = 0.0 ! ! D24 D(9,1,12,18) -81.9664 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -172.5666 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 172.5667 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) 173.6904 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 19.5265 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -73.0758 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) -13.7134 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -167.8773 -DE/DX = 0.0 ! ! D34 D(7,3,4,13) 99.5204 -DE/DX = 0.0 ! ! D35 D(3,4,9,1) -29.3168 -DE/DX = 0.0 ! ! D36 D(3,4,9,10) -154.7656 -DE/DX = 0.0 ! ! D37 D(3,4,9,11) 83.7269 -DE/DX = 0.0 ! ! D38 D(8,4,9,1) 176.397 -DE/DX = 0.0 ! ! D39 D(8,4,9,10) 50.9483 -DE/DX = 0.0 ! ! D40 D(8,4,9,11) -70.5593 -DE/DX = 0.0 ! ! D41 D(13,4,9,1) 72.678 -DE/DX = 0.0 ! ! D42 D(13,4,9,10) -52.7708 -DE/DX = 0.0 ! ! D43 D(13,4,9,11) -174.2783 -DE/DX = 0.0 ! ! D44 D(3,4,13,12) 67.6155 -DE/DX = 0.0 ! ! D45 D(3,4,13,14) -56.6794 -DE/DX = 0.0 ! ! D46 D(3,4,13,19) -171.3794 -DE/DX = 0.0 ! ! D47 D(8,4,13,12) -163.4033 -DE/DX = 0.0 ! ! D48 D(8,4,13,14) 72.3018 -DE/DX = 0.0 ! ! D49 D(8,4,13,19) -42.3982 -DE/DX = 0.0 ! ! D50 D(9,4,13,12) -39.0388 -DE/DX = 0.0 ! ! D51 D(9,4,13,14) -163.3336 -DE/DX = 0.0 ! ! D52 D(9,4,13,19) 81.9664 -DE/DX = 0.0 ! ! D53 D(1,12,13,4) 0.0 -DE/DX = 0.0 ! ! D54 D(1,12,13,14) 108.6047 -DE/DX = 0.0 ! ! D55 D(1,12,13,19) -98.8141 -DE/DX = 0.0 ! ! D56 D(17,12,13,4) -108.6046 -DE/DX = 0.0 ! ! D57 D(17,12,13,14) 0.0 -DE/DX = 0.0 ! ! D58 D(17,12,13,19) 152.5813 -DE/DX = 0.0 ! ! D59 D(18,12,13,4) 98.8141 -DE/DX = 0.0 ! ! D60 D(18,12,13,14) -152.5813 -DE/DX = 0.0 ! ! D61 D(18,12,13,19) 0.0 -DE/DX = 0.0 ! ! D62 D(1,12,17,16) -99.7491 -DE/DX = 0.0 ! ! D63 D(1,12,17,22) 80.6711 -DE/DX = 0.0 ! ! D64 D(13,12,17,16) 10.0884 -DE/DX = 0.0 ! ! D65 D(13,12,17,22) -169.4914 -DE/DX = 0.0 ! ! D66 D(18,12,17,16) 164.1657 -DE/DX = 0.0 ! ! D67 D(18,12,17,22) -15.4141 -DE/DX = 0.0 ! ! D68 D(4,13,14,15) 99.7492 -DE/DX = 0.0 ! ! D69 D(4,13,14,23) -80.671 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) -10.0885 -DE/DX = 0.0 ! ! D71 D(12,13,14,23) 169.4914 -DE/DX = 0.0 ! ! D72 D(19,13,14,15) -164.1658 -DE/DX = 0.0 ! ! D73 D(19,13,14,23) 15.4141 -DE/DX = 0.0 ! ! D74 D(13,14,15,16) 10.2281 -DE/DX = 0.0 ! ! D75 D(13,14,15,20) -172.8956 -DE/DX = 0.0 ! ! D76 D(23,14,15,16) -169.361 -DE/DX = 0.0 ! ! D77 D(23,14,15,20) 7.5153 -DE/DX = 0.0 ! ! D78 D(14,15,16,17) -0.0001 -DE/DX = 0.0 ! ! D79 D(14,15,16,21) 176.6696 -DE/DX = 0.0 ! ! D80 D(20,15,16,17) -176.6696 -DE/DX = 0.0 ! ! D81 D(20,15,16,21) 0.0001 -DE/DX = 0.0 ! ! D82 D(15,16,17,12) -10.228 -DE/DX = 0.0 ! ! D83 D(15,16,17,22) 169.361 -DE/DX = 0.0 ! ! D84 D(21,16,17,12) 172.8955 -DE/DX = 0.0 ! ! 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00000022,-0.00000055,0.00000090,-0.00000394,-0.00000271,0.00000025,-0. 00000060,0.00000091,0.,0.00000084,0.00000011,-0.00000001,0.00000032,-0 .00000598,-0.00001159,-0.00000878,-0.00000549,0.00001141,-0.00000957,- 0.00000031,-0.00000190,-0.00000218,-0.00000270,0.00000178,-0.00000197, -0.00000312,-0.00000187,-0.00000187,-0.00000013,0.00000212,-0.00000242 ,0.00000123,0.00000060,-0.00000069,0.00000102,-0.00000029,0.,-0.000000 11,-0.00000034,-0.00000131,-0.00000011,0.00000043,-0.00000117,0.000001 09,-0.00000057,-0.00000137,0.00000103,0.00000020,-0.00000138|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 15 minutes 34.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 09:21:41 2016.