Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12024. 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 24-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2endotsmos.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.0198 1.19792 -0.01568 C -1.80128 1.89735 -1.29979 C -1.8013 0.49799 -1.29947 H -0.18617 1.19805 1.0695 H -2.12866 2.61194 -2.03055 H -2.12879 -0.21684 -2.02996 H 1.02577 1.19795 -0.34815 O -0.67446 0.03356 -0.58759 O -0.67464 2.36207 -0.58784 C -3.02431 1.90248 1.10845 C -3.02393 0.49454 1.10903 C -3.41402 -0.15876 -0.05226 C -4.50464 0.426 -0.91771 C -4.50495 1.96856 -0.91845 C -3.41477 2.55462 -0.05334 H -2.56263 2.44835 1.92596 H -2.56202 -0.05042 1.927 H -3.2594 -1.23216 -0.15384 H -4.44197 0.0398 -1.95187 H -4.44226 2.35377 -1.95298 H -3.26067 3.628 -0.15588 H -5.47866 2.33418 -0.52708 H -5.47811 0.06035 -0.52579 Add virtual bond connecting atoms C12 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3557 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7153 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7127 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0657 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0665 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7576 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2172 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8588 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5752 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8303 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 101.9288 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7511 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2166 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8647 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.576 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8426 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9196 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1295 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1307 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0436 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1464 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.889 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0433 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1472 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8888 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.5403 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 95.2402 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 98.1046 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0051 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1224 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.51 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8086 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.091 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.645 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4163 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2094 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3423 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.81 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4159 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.209 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0924 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6443 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3408 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.5251 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 95.2405 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 98.107 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0091 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1248 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2202 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6561 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7554 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2313 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6462 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7461 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0037 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4161 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -103.5758 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4357 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0159 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.9922 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 103.5482 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -110.0319 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.0239 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5194 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1892 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.4079 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.2788 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -63.9674 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 179.2959 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -169.2501 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 69.5038 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -47.2329 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.6513 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -178.8974 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.3658 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5446 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.2023 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.3847 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.2367 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 64.0082 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -179.2545 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 169.2926 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -69.4625 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 47.2748 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.6909 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 178.9357 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.327 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0014 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1199 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1148 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0036 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -65.1033 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4229 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0555 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 103.9284 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5454 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0238 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 65.1029 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4314 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0611 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -103.9312 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5345 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.027 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -68.1156 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 56.4812 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 171.3325 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7215 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3183 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8305 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6895 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0926 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7586 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0124 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9551 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.665 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9773 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0098 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.3701 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6405 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3921 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0121 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 68.1187 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7015 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6953 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -56.4796 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.2998 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0969 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -171.3294 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.8504 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7528 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019802 1.197917 -0.015682 2 6 0 -1.801277 1.897351 -1.299792 3 6 0 -1.801302 0.497987 -1.299468 4 1 0 -0.186170 1.198045 1.069495 5 1 0 -2.128657 2.611938 -2.030553 6 1 0 -2.128791 -0.216842 -2.029957 7 1 0 1.025765 1.197951 -0.348151 8 8 0 -0.674457 0.033562 -0.587595 9 8 0 -0.674636 2.362071 -0.587837 10 6 0 -3.024315 1.902483 1.108453 11 6 0 -3.023935 0.494541 1.109030 12 6 0 -3.414017 -0.158763 -0.052256 13 6 0 -4.504636 0.425995 -0.917712 14 6 0 -4.504950 1.968555 -0.918454 15 6 0 -3.414771 2.554622 -0.053338 16 1 0 -2.562635 2.448352 1.925956 17 1 0 -2.562018 -0.050421 1.927000 18 1 0 -3.259405 -1.232165 -0.153844 19 1 0 -4.441971 0.039801 -1.951871 20 1 0 -4.442264 2.353771 -1.952977 21 1 0 -3.260675 3.628001 -0.155881 22 1 0 -5.478661 2.334176 -0.527084 23 1 0 -5.478110 0.060349 -0.525786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304734 0.000000 3 C 2.304724 1.399364 0.000000 4 H 1.097856 2.951461 2.951393 0.000000 5 H 3.241362 1.073231 2.260627 3.922072 0.000000 6 H 3.241401 2.260579 1.073240 3.922026 2.828780 7 H 1.097154 3.063813 3.063864 1.865076 3.844504 8 O 1.453059 2.291431 1.411465 2.083361 3.293152 9 O 1.453074 1.411441 2.291420 2.083340 2.063502 10 C 3.284386 2.701017 3.044085 2.924520 3.340492 11 C 3.283981 3.043878 2.701056 2.923934 3.891256 12 C 3.655491 2.895666 2.141894 3.676717 3.639037 13 C 4.639317 3.101455 2.731105 4.816036 3.414973 14 C 4.639551 2.731362 3.101202 4.816377 2.701384 15 C 3.656211 2.142199 2.895837 3.677624 2.359397 16 H 3.435047 3.359869 3.845375 2.818577 3.983599 17 H 3.434417 3.845092 3.359990 2.817558 4.789382 18 H 4.052088 3.637747 2.536128 4.104540 4.424676 19 H 4.964437 3.293777 2.758387 5.346216 3.460275 20 H 4.964603 2.758583 3.293279 5.346529 2.329259 21 H 4.053174 2.536439 3.637932 4.105949 2.414176 22 H 5.599264 3.782994 4.182241 5.643609 3.682404 23 H 5.598874 4.182435 3.782728 5.643040 4.471439 6 7 8 9 10 6 H 0.000000 7 H 3.844650 0.000000 8 O 2.063540 2.074582 0.000000 9 O 3.293185 2.074606 2.328509 0.000000 10 C 3.891416 4.361331 3.448373 2.934214 0.000000 11 C 3.340747 4.360990 2.934465 3.447641 1.407942 12 C 2.359339 4.651870 2.797993 3.761072 2.397467 13 C 2.700920 5.612989 3.864357 4.304197 2.911479 14 C 3.414313 5.613188 4.304224 3.864643 2.510975 15 C 3.638926 4.652508 3.761714 2.798411 1.388344 16 H 4.789648 4.428508 3.964135 3.145018 1.086017 17 H 3.984080 4.427971 3.145334 3.963172 2.167388 18 H 2.414326 4.930102 2.910698 4.448361 3.387430 19 H 2.328683 5.814582 4.006925 4.631019 3.852910 20 H 3.459210 5.814699 4.630767 4.007330 3.403909 21 H 4.424493 4.931093 4.449145 2.911488 2.152166 22 H 4.470788 6.605345 5.326994 4.804490 2.980798 23 H 3.682024 6.605004 4.804125 5.326832 3.476392 11 12 13 14 15 11 C 0.000000 12 C 1.388364 0.000000 13 C 2.510947 1.510101 0.000000 14 C 2.911497 2.542816 1.542560 0.000000 15 C 2.397454 2.713385 2.542833 1.510096 0.000000 16 H 2.167382 3.381601 3.993463 3.477565 2.157553 17 H 1.086014 2.157567 3.477517 3.993477 3.381594 18 H 2.152164 1.089228 2.209884 3.518610 3.791305 19 H 3.403929 2.169021 1.105693 2.189066 3.314196 20 H 3.852828 3.314040 2.189060 1.105694 2.169035 21 H 3.387420 3.791284 3.518617 2.209864 1.089221 22 H 3.476608 3.271538 2.177721 1.111289 2.129008 23 H 2.980624 2.129019 1.111285 2.177723 3.271387 16 17 18 19 20 16 H 0.000000 17 H 2.498773 0.000000 18 H 4.284538 2.492545 0.000000 19 H 4.936655 4.311381 2.499852 0.000000 20 H 4.311389 4.936566 4.182699 2.313970 0.000000 21 H 2.492564 4.284542 4.860167 4.182848 2.499874 22 H 3.812302 4.496180 4.217012 2.892905 1.762859 23 H 4.495953 3.812089 2.594530 1.762874 2.893032 21 22 23 21 H 0.000000 22 H 2.594463 0.000000 23 H 4.216870 2.273827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403983 0.000086 0.328128 2 6 0 0.622508 0.699520 -0.955982 3 6 0 0.622483 -0.699844 -0.955658 4 1 0 2.237615 0.000214 1.413305 5 1 0 0.295128 1.414107 -1.686743 6 1 0 0.294994 -1.414673 -1.686147 7 1 0 3.449550 0.000120 -0.004341 8 8 0 1.749328 -1.164269 -0.243785 9 8 0 1.749149 1.164240 -0.244027 10 6 0 -0.600530 0.704652 1.452263 11 6 0 -0.600150 -0.703290 1.452840 12 6 0 -0.990232 -1.356594 0.291554 13 6 0 -2.080851 -0.771836 -0.573902 14 6 0 -2.081165 0.770724 -0.574644 15 6 0 -0.990986 1.356791 0.290472 16 1 0 -0.138850 1.250521 2.269766 17 1 0 -0.138233 -1.248252 2.270810 18 1 0 -0.835620 -2.429996 0.189966 19 1 0 -2.018186 -1.158030 -1.608061 20 1 0 -2.018479 1.155940 -1.609167 21 1 0 -0.836890 2.430170 0.187929 22 1 0 -3.054876 1.136345 -0.183274 23 1 0 -3.054325 -1.137482 -0.181976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533264 1.0814287 0.9942890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542869405929 0.000162442769 0.620072125668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.176369524553 1.321901102930 -1.806544098832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.176322319000 -1.322513617290 -1.805931827565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 4.228479448649 0.000404323244 2.670759461374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.557710963968 2.672274822254 -3.187482257426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.557457816675 -2.673344667934 -3.186355980650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.518704689511 0.000226721552 -0.008203232007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.305750775690 -2.200149646277 -0.460686816169 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.305412452146 2.200094661677 -0.461144129893 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134837345697 1.331599144581 2.744379412059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.134119211936 -1.329025646396 2.745469784038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.871267343750 -2.563591298396 0.550957282084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.932238584784 -1.458558853686 -1.084517537979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.932832000238 1.456457089849 -1.085919714770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.872692270162 2.563963244664 0.548912598408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.262388599334 2.363142071419 4.289236194872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.261222571169 -2.358854566814 4.291209068954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.579092978050 -4.592027104733 0.358983783696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -3.813818886290 -2.188359746166 -3.038794825838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -3.814372638222 2.184409833539 -3.040884862941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.581493060830 4.592355595595 0.355134411563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.772879132640 2.147380622118 -0.346337598142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.771837832444 -2.149529681429 -0.343884733622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1413478254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376905256E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95367 1 1 C 1S 0.32743 -0.12254 0.00003 0.32569 0.30512 2 1PX -0.15187 0.02441 0.00001 0.02601 0.03263 3 1PY -0.00002 0.00000 -0.24857 -0.00001 0.00003 4 1PZ -0.11809 0.03799 0.00002 0.03216 0.00052 5 2 C 1S 0.29772 0.08227 -0.15946 -0.33997 -0.26055 6 1PX 0.13708 -0.09795 -0.12178 0.00283 -0.00098 7 1PY -0.07172 -0.01744 -0.11269 0.07174 0.05844 8 1PZ 0.09576 -0.00357 -0.07637 0.05879 0.00781 9 3 C 1S 0.29772 0.08232 0.15946 -0.34002 -0.26051 10 1PX 0.13708 -0.09795 0.12180 0.00285 -0.00102 11 1PY 0.07176 0.01741 -0.11265 -0.07167 -0.05846 12 1PZ 0.09571 -0.00356 0.07638 0.05883 0.00783 13 4 H 1S 0.10656 -0.03309 0.00001 0.16307 0.12544 14 5 H 1S 0.07465 0.05562 -0.06660 -0.15756 -0.09800 15 6 H 1S 0.07465 0.05565 0.06660 -0.15761 -0.09795 16 7 H 1S 0.09841 -0.04773 0.00001 0.15046 0.14918 17 8 O 1S 0.46979 -0.14653 0.62344 0.04732 0.07249 18 1PX -0.06626 -0.03277 -0.06258 0.16023 0.15769 19 1PY 0.21021 -0.05235 0.08800 0.04663 0.05146 20 1PZ -0.02414 -0.00930 -0.02663 0.13805 0.10544 21 9 O 1S 0.46981 -0.14657 -0.62342 0.04728 0.07256 22 1PX -0.06623 -0.03277 0.06257 0.16019 0.15772 23 1PY -0.21023 0.05235 0.08799 -0.04656 -0.05142 24 1PZ -0.02412 -0.00930 0.02665 0.13806 0.10547 25 10 C 1S 0.07831 0.31889 -0.02258 0.34747 -0.26088 26 1PX 0.00693 -0.04180 -0.00276 0.00627 -0.03272 27 1PY -0.01520 -0.05633 -0.01635 -0.08244 0.06026 28 1PZ -0.03268 -0.10648 0.01278 0.00627 -0.00112 29 11 C 1S 0.07833 0.31888 0.02253 0.34738 -0.26081 30 1PX 0.00692 -0.04183 0.00277 0.00624 -0.03269 31 1PY 0.01517 0.05622 -0.01638 0.08251 -0.06032 32 1PZ -0.03270 -0.10653 -0.01276 0.00625 -0.00109 33 12 C 1S 0.07848 0.34277 0.04738 0.07187 -0.02297 34 1PX 0.01942 -0.03426 0.01568 0.03923 -0.12761 35 1PY 0.02806 0.10654 -0.00220 0.03789 -0.01324 36 1PZ -0.00059 0.01489 -0.00398 0.14893 -0.11331 37 13 C 1S 0.05197 0.35855 0.01636 -0.16246 0.36130 38 1PX 0.01963 0.06176 0.00807 0.01089 -0.05265 39 1PY 0.00819 0.05605 -0.01025 -0.02742 0.06882 40 1PZ 0.00952 0.05331 0.00312 0.05530 -0.03080 41 14 C 1S 0.05196 0.35854 -0.01637 -0.16235 0.36127 42 1PX 0.01963 0.06177 -0.00806 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16 7 H 1S 0.87190 17 8 O 1S 1.85724 18 1PX 1.45275 19 1PY 1.40149 20 1PZ 1.71440 21 9 O 1S 1.85724 22 1PX 1.45281 23 1PY 1.40152 24 1PZ 1.71428 25 10 C 1S 1.10352 26 1PX 1.05078 27 1PY 1.00042 28 1PZ 1.01970 29 11 C 1S 1.10352 30 1PX 1.05087 31 1PY 1.00037 32 1PZ 1.01977 33 12 C 1S 1.12079 34 1PX 0.95947 35 1PY 1.04873 36 1PZ 0.96764 37 13 C 1S 1.08632 38 1PX 1.07750 39 1PY 1.00096 40 1PZ 1.09979 41 14 C 1S 1.08631 42 1PX 1.07753 43 1PY 1.00091 44 1PZ 1.09980 45 15 C 1S 1.12079 46 1PX 0.95951 47 1PY 1.04871 48 1PZ 0.96770 49 16 H 1S 0.85669 50 17 H 1S 0.85669 51 18 H 1S 0.86794 52 19 H 1S 0.87074 53 20 H 1S 0.87074 54 21 H 1S 0.86794 55 22 H 1S 0.85782 56 23 H 1S 0.85782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993871 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825324 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264543 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856689 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870738 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870738 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867944 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857822 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857819 Mulliken charges: 1 1 C 0.213449 2 C 0.006135 3 C 0.006129 4 H 0.126328 5 H 0.174676 6 H 0.174674 7 H 0.128099 8 O -0.425881 9 O -0.425856 10 C -0.174413 11 C -0.174524 12 C -0.096625 13 C -0.264563 14 C -0.264543 15 C -0.096708 16 H 0.143311 17 H 0.143312 18 H 0.132060 19 H 0.129262 20 H 0.129262 21 H 0.132056 22 H 0.142178 23 H 0.142181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467877 2 C 0.180811 3 C 0.180803 8 O -0.425881 9 O -0.425856 10 C -0.031102 11 C -0.031212 12 C 0.035435 13 C 0.006880 14 C 0.006897 15 C 0.035348 APT charges: 1 1 C 0.213449 2 C 0.006135 3 C 0.006129 4 H 0.126328 5 H 0.174676 6 H 0.174674 7 H 0.128099 8 O -0.425881 9 O -0.425856 10 C -0.174413 11 C -0.174524 12 C -0.096625 13 C -0.264563 14 C -0.264543 15 C -0.096708 16 H 0.143311 17 H 0.143312 18 H 0.132060 19 H 0.129262 20 H 0.129262 21 H 0.132056 22 H 0.142178 23 H 0.142181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.467877 2 C 0.180811 3 C 0.180803 8 O -0.425881 9 O -0.425856 10 C -0.031102 11 C -0.031212 12 C 0.035435 13 C 0.006880 14 C 0.006897 15 C 0.035348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= -0.0003 Z= -0.8204 Tot= 1.4153 N-N= 3.821413478254D+02 E-N=-6.880752577492D+02 KE=-3.752889816845D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023680 2 O -1.086770 -1.118409 3 O -1.057417 -0.868341 4 O -0.964277 -0.969637 5 O -0.953675 -0.967451 6 O -0.944925 -0.984037 7 O -0.867809 -0.803186 8 O -0.801064 -0.736007 9 O -0.787718 -0.817646 10 O -0.765504 -0.794923 11 O -0.658269 -0.633349 12 O -0.634236 -0.606757 13 O -0.621559 -0.602770 14 O -0.602479 -0.640950 15 O -0.583673 -0.555583 16 O -0.567810 -0.543482 17 O -0.552636 -0.507338 18 O -0.528808 -0.499505 19 O -0.502931 -0.527579 20 O -0.499279 -0.494019 21 O -0.493849 -0.487772 22 O -0.486211 -0.342750 23 O -0.463798 -0.415817 24 O -0.461722 -0.470802 25 O -0.443942 -0.403936 26 O -0.429388 -0.448087 27 O -0.423918 -0.445395 28 O -0.388797 -0.382060 29 O -0.308446 -0.370858 30 O -0.298953 -0.302323 31 V 0.016324 -0.300422 32 V 0.017884 -0.285179 33 V 0.061140 -0.190744 34 V 0.083464 -0.151132 35 V 0.089341 -0.257397 36 V 0.113459 -0.133733 37 V 0.143961 -0.214548 38 V 0.148814 -0.227470 39 V 0.162426 -0.159894 40 V 0.168105 -0.154068 41 V 0.173744 -0.219007 42 V 0.184886 -0.270748 43 V 0.185583 -0.196645 44 V 0.188628 -0.267246 45 V 0.192292 -0.245691 46 V 0.199758 -0.226001 47 V 0.207497 -0.259823 48 V 0.208361 -0.240236 49 V 0.212161 -0.257049 50 V 0.217982 -0.270277 51 V 0.219137 -0.261652 52 V 0.227080 -0.263243 53 V 0.230030 -0.261824 54 V 0.236028 -0.243487 55 V 0.239532 -0.246723 56 V 0.241072 -0.215542 Total kinetic energy from orbitals=-3.752889816845D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.128 -0.007 83.076 -0.859 -0.005 68.594 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 -0.000000076 0.000000337 -0.000002950 2 6 0.000003465 -0.000017048 -0.000005112 3 6 0.000005234 0.000018122 -0.000001623 4 1 -0.000000202 -0.000000155 0.000000389 5 1 0.000001213 -0.000001384 -0.000000394 6 1 0.000009350 -0.000000714 -0.000001976 7 1 -0.000000236 0.000000036 0.000000218 8 8 -0.000005128 0.000000443 0.000002011 9 8 -0.000000976 0.000001302 -0.000001904 10 6 -0.000002679 0.000010094 -0.000010486 11 6 -0.000003644 -0.000013901 -0.000011039 12 6 -0.000002797 0.000002399 0.000017754 13 6 0.000001102 0.000001206 -0.000000064 14 6 0.000001089 0.000001070 0.000000817 15 6 0.000001179 -0.000002697 0.000012066 16 1 -0.000001763 0.000000790 0.000000427 17 1 -0.000000246 -0.000000214 -0.000000739 18 1 -0.000000331 0.000000491 0.000000208 19 1 -0.000004518 0.000000661 -0.000000994 20 1 -0.000000257 0.000000271 0.000000094 21 1 -0.000000356 -0.000000460 0.000001697 22 1 0.000000470 -0.000000550 0.000000833 23 1 0.000000108 -0.000000099 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018122 RMS 0.000005243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014307 RMS 0.000002494 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 --- -0.09657 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05696 0.05785 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31241 0.32359 Eigenvalues --- 0.32604 0.34189 0.34694 0.38083 0.42073 Eigenvalues --- 0.49366 0.51816 0.57761 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R12 R15 1 -0.59103 -0.59092 0.15914 -0.15653 0.14130 R13 D8 D10 D29 D17 1 0.14126 -0.13942 0.13939 -0.11095 0.11094 RFO step: Lambda0=2.496759542D-09 Lambda=-1.76879213D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023402 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R2 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R3 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 R4 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R5 2.64441 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R6 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R7 2.66724 0.00000 0.00000 0.00003 0.00003 2.66726 R8 4.04817 0.00001 0.00000 -0.00032 -0.00032 4.04785 R9 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R10 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R11 4.04759 0.00001 0.00000 0.00026 0.00026 4.04785 R12 2.66063 0.00001 0.00000 0.00001 0.00001 2.66063 R13 2.62359 -0.00001 0.00000 0.00001 0.00001 2.62360 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62363 -0.00001 0.00000 -0.00003 -0.00003 2.62360 R16 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R17 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R18 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.85367 0.00000 0.00000 0.00001 0.00001 2.85367 R23 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R24 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A3 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A4 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A5 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A6 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A7 2.29960 0.00000 0.00000 -0.00007 -0.00007 2.29954 A8 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A9 1.88249 0.00000 0.00000 0.00005 0.00005 1.88255 A10 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94733 A11 1.53293 0.00000 0.00000 0.00021 0.00021 1.53314 A12 1.77899 0.00000 0.00000 -0.00013 -0.00013 1.77887 A13 2.29949 0.00000 0.00000 0.00005 0.00005 2.29954 A14 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A15 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88255 A16 1.94737 0.00000 0.00000 -0.00004 -0.00004 1.94733 A17 1.53314 0.00000 0.00000 0.00000 0.00000 1.53314 A18 1.77883 0.00000 0.00000 0.00003 0.00003 1.77887 A19 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A20 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A21 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A22 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A23 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A24 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A25 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A26 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A27 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A28 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A29 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A30 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A31 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A32 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.93890 0.00000 0.00000 0.00004 0.00004 1.93894 A35 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A36 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A37 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A38 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A39 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96889 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A42 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A43 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A44 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A45 1.70213 0.00000 0.00000 0.00014 0.00014 1.70227 A46 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A47 1.71229 0.00000 0.00000 -0.00002 -0.00002 1.71228 A48 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A49 2.09657 0.00000 0.00000 -0.00002 -0.00002 2.09655 A50 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 D1 1.88880 0.00000 0.00000 0.00016 0.00016 1.88896 D2 -2.17566 0.00000 0.00000 0.00015 0.00015 -2.17551 D3 -0.15281 0.00000 0.00000 0.00015 0.00015 -0.15266 D4 -1.88899 0.00000 0.00000 0.00003 0.00003 -1.88896 D5 2.17549 0.00000 0.00000 0.00003 0.00003 2.17551 D6 0.15265 0.00000 0.00000 0.00001 0.00001 0.15266 D7 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D8 2.55544 0.00000 0.00000 0.00007 0.00007 2.55551 D9 -1.80774 0.00000 0.00000 0.00009 0.00009 -1.80765 D10 -2.55579 0.00000 0.00000 0.00027 0.00027 -2.55551 D11 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D12 1.91973 0.00000 0.00000 0.00030 0.00030 1.92002 D13 1.80726 0.00000 0.00000 0.00039 0.00039 1.80765 D14 -1.92042 0.00000 0.00000 0.00040 0.00040 -1.92002 D15 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D16 -0.09633 0.00000 0.00000 -0.00018 -0.00018 -0.09651 D17 -2.77838 0.00000 0.00000 0.00000 0.00000 -2.77837 D18 1.89207 0.00000 0.00000 -0.00018 -0.00018 1.89190 D19 0.99970 0.00000 0.00000 -0.00037 -0.00037 0.99933 D20 -1.11644 0.00000 0.00000 -0.00034 -0.00034 -1.11678 D21 3.12930 0.00000 0.00000 -0.00036 -0.00036 3.12894 D22 -2.95397 0.00000 0.00000 -0.00034 -0.00034 -2.95431 D23 1.21307 0.00000 0.00000 -0.00031 -0.00031 1.21276 D24 -0.82437 0.00000 0.00000 -0.00033 -0.00033 -0.82470 D25 -1.00621 0.00000 0.00000 -0.00033 -0.00033 -1.00654 D26 -3.12235 0.00000 0.00000 -0.00030 -0.00030 -3.12265 D27 1.12339 0.00000 0.00000 -0.00032 -0.00032 1.12307 D28 0.09677 0.00000 0.00000 -0.00026 -0.00026 0.09651 D29 2.77860 0.00000 0.00000 -0.00023 -0.00023 2.77837 D30 -1.89167 0.00000 0.00000 -0.00023 -0.00023 -1.89190 D31 -0.99897 0.00000 0.00000 -0.00037 -0.00037 -0.99933 D32 1.11715 0.00000 0.00000 -0.00037 -0.00037 1.11678 D33 -3.12858 0.00000 0.00000 -0.00036 -0.00036 -3.12894 D34 2.95471 0.00000 0.00000 -0.00040 -0.00040 2.95431 D35 -1.21235 0.00000 0.00000 -0.00041 -0.00041 -1.21276 D36 0.82510 0.00000 0.00000 -0.00040 -0.00040 0.82470 D37 1.00690 0.00000 0.00000 -0.00036 -0.00036 1.00654 D38 3.12302 0.00000 0.00000 -0.00036 -0.00036 3.12265 D39 -1.12272 0.00000 0.00000 -0.00036 -0.00036 -1.12307 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 2.95170 0.00000 0.00000 -0.00003 -0.00003 2.95167 D42 -2.95161 0.00000 0.00000 -0.00006 -0.00006 -2.95167 D43 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D44 -1.13627 0.00000 0.00000 0.00001 0.00001 -1.13626 D45 0.61825 0.00000 0.00000 0.00012 0.00012 0.61837 D46 -2.95058 0.00000 0.00000 -0.00005 -0.00005 -2.95063 D47 1.81389 0.00000 0.00000 0.00005 0.00005 1.81394 D48 -2.71478 0.00000 0.00000 0.00016 0.00016 -2.71462 D49 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D50 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D51 -0.61839 0.00000 0.00000 0.00003 0.00003 -0.61837 D52 2.95067 0.00000 0.00000 -0.00005 -0.00005 2.95063 D53 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D54 2.71459 0.00000 0.00000 0.00003 0.00003 2.71462 D55 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D56 -1.18884 0.00000 0.00000 -0.00001 -0.00001 -1.18885 D57 0.98578 0.00000 0.00000 0.00003 0.00003 0.98582 D58 2.99032 0.00000 0.00000 0.00002 0.00002 2.99033 D59 0.58855 0.00000 0.00000 -0.00013 -0.00013 0.58842 D60 2.76318 0.00000 0.00000 -0.00009 -0.00009 2.76308 D61 -1.51548 0.00000 0.00000 -0.00011 -0.00011 -1.51558 D62 -2.96164 0.00000 0.00000 -0.00006 -0.00006 -2.96170 D63 -0.78702 0.00000 0.00000 -0.00002 -0.00002 -0.78703 D64 1.21752 0.00000 0.00000 -0.00003 -0.00003 1.21749 D65 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D66 2.18088 0.00000 0.00000 0.00023 0.00023 2.18111 D67 -2.08855 0.00000 0.00000 0.00024 0.00024 -2.08831 D68 -2.18127 0.00000 0.00000 0.00016 0.00016 -2.18111 D69 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D70 2.01359 0.00000 0.00000 0.00018 0.00018 2.01377 D71 2.08812 0.00000 0.00000 0.00019 0.00019 2.08831 D72 -2.01397 0.00000 0.00000 0.00020 0.00020 -2.01377 D73 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D74 1.18890 0.00000 0.00000 -0.00005 -0.00005 1.18885 D75 -0.58820 0.00000 0.00000 -0.00022 -0.00022 -0.58842 D76 2.96174 0.00000 0.00000 -0.00005 -0.00005 2.96169 D77 -0.98576 0.00000 0.00000 -0.00006 -0.00006 -0.98582 D78 -2.76285 0.00000 0.00000 -0.00023 -0.00023 -2.76308 D79 0.78709 0.00000 0.00000 -0.00006 -0.00006 0.78703 D80 -2.99026 0.00000 0.00000 -0.00007 -0.00007 -2.99033 D81 1.51583 0.00000 0.00000 -0.00024 -0.00024 1.51558 D82 -1.21742 0.00000 0.00000 -0.00007 -0.00007 -1.21749 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.595581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4531 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4114 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0732 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4115 -DE/DX = 0.0 ! ! R11 R(3,12) 2.1419 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4079 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3883 -DE/DX = 0.0 ! ! R14 R(10,16) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1057 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1113 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1113 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0892 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.3557 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.7153 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7127 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.0657 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0665 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4973 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.7576 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2172 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.8588 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.5752 -DE/DX = 0.0 ! ! A11 A(5,2,15) 87.8303 -DE/DX = 0.0 ! ! A12 A(9,2,15) 101.9288 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.7511 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2166 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.8647 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.576 -DE/DX = 0.0 ! ! A17 A(6,3,12) 87.8426 -DE/DX = 0.0 ! ! A18 A(8,3,12) 101.9196 -DE/DX = 0.0 ! ! A19 A(1,8,3) 107.1295 -DE/DX = 0.0 ! ! A20 A(1,9,2) 107.1307 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0436 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.1464 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.889 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0433 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1472 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8888 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.5403 -DE/DX = 0.0 ! ! A28 A(3,12,13) 95.2402 -DE/DX = 0.0 ! ! A29 A(3,12,18) 98.1046 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0051 -DE/DX = 0.0 ! ! A31 A(11,12,18) 120.1224 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.51 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8086 -DE/DX = 0.0 ! ! A34 A(12,13,19) 111.091 -DE/DX = 0.0 ! ! A35 A(12,13,23) 107.645 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.4163 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.2094 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3423 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.81 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.4159 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.209 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.0924 -DE/DX = 0.0 ! ! A43 A(15,14,22) 107.6443 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3408 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.5251 -DE/DX = 0.0 ! ! A46 A(2,15,14) 95.2405 -DE/DX = 0.0 ! ! A47 A(2,15,21) 98.107 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.0091 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1248 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.5091 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 108.2202 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -124.6561 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -8.7554 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -108.2313 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 124.6462 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 8.7461 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0037 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 146.4161 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -103.5758 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -146.4357 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0159 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.9922 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 103.5482 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -110.0319 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.0239 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -5.5194 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -159.1892 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.4079 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.2788 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -63.9674 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 179.2959 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -169.2501 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 69.5038 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -47.2329 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.6513 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -178.8974 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.3658 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 5.5446 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 159.2023 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.3847 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.2367 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.0082 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -179.2545 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 169.2926 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -69.4625 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 47.2748 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.6909 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 178.9357 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.327 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0014 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 169.1199 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -169.1148 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0036 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -65.1033 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 35.4229 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -169.0555 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 103.9284 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -155.5454 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.0238 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 65.1029 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -35.4314 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 169.0611 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -103.9312 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 155.5345 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.027 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -68.1156 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 56.4812 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 171.3325 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 33.7215 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 158.3183 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -86.8305 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -169.6895 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -45.0926 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 69.7586 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0124 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.9551 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -119.665 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.9773 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0098 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.3701 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 119.6405 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3921 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0121 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 68.1187 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -33.7015 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 169.6953 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -56.4796 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -158.2998 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 45.0969 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -171.3294 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 86.8504 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -69.7528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019802 1.197917 -0.015682 2 6 0 -1.801277 1.897351 -1.299792 3 6 0 -1.801302 0.497987 -1.299468 4 1 0 -0.186170 1.198045 1.069495 5 1 0 -2.128657 2.611938 -2.030553 6 1 0 -2.128791 -0.216842 -2.029957 7 1 0 1.025765 1.197951 -0.348151 8 8 0 -0.674457 0.033562 -0.587595 9 8 0 -0.674636 2.362071 -0.587837 10 6 0 -3.024315 1.902483 1.108453 11 6 0 -3.023935 0.494541 1.109030 12 6 0 -3.414017 -0.158763 -0.052256 13 6 0 -4.504636 0.425995 -0.917712 14 6 0 -4.504950 1.968555 -0.918454 15 6 0 -3.414771 2.554622 -0.053338 16 1 0 -2.562635 2.448352 1.925956 17 1 0 -2.562018 -0.050421 1.927000 18 1 0 -3.259405 -1.232165 -0.153844 19 1 0 -4.441971 0.039801 -1.951871 20 1 0 -4.442264 2.353771 -1.952977 21 1 0 -3.260675 3.628001 -0.155881 22 1 0 -5.478661 2.334176 -0.527084 23 1 0 -5.478110 0.060349 -0.525786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304734 0.000000 3 C 2.304724 1.399364 0.000000 4 H 1.097856 2.951461 2.951393 0.000000 5 H 3.241362 1.073231 2.260627 3.922072 0.000000 6 H 3.241401 2.260579 1.073240 3.922026 2.828780 7 H 1.097154 3.063813 3.063864 1.865076 3.844504 8 O 1.453059 2.291431 1.411465 2.083361 3.293152 9 O 1.453074 1.411441 2.291420 2.083340 2.063502 10 C 3.284386 2.701017 3.044085 2.924520 3.340492 11 C 3.283981 3.043878 2.701056 2.923934 3.891256 12 C 3.655491 2.895666 2.141894 3.676717 3.639037 13 C 4.639317 3.101455 2.731105 4.816036 3.414973 14 C 4.639551 2.731362 3.101202 4.816377 2.701384 15 C 3.656211 2.142199 2.895837 3.677624 2.359397 16 H 3.435047 3.359869 3.845375 2.818577 3.983599 17 H 3.434417 3.845092 3.359990 2.817558 4.789382 18 H 4.052088 3.637747 2.536128 4.104540 4.424676 19 H 4.964437 3.293777 2.758387 5.346216 3.460275 20 H 4.964603 2.758583 3.293279 5.346529 2.329259 21 H 4.053174 2.536439 3.637932 4.105949 2.414176 22 H 5.599264 3.782994 4.182241 5.643609 3.682404 23 H 5.598874 4.182435 3.782728 5.643040 4.471439 6 7 8 9 10 6 H 0.000000 7 H 3.844650 0.000000 8 O 2.063540 2.074582 0.000000 9 O 3.293185 2.074606 2.328509 0.000000 10 C 3.891416 4.361331 3.448373 2.934214 0.000000 11 C 3.340747 4.360990 2.934465 3.447641 1.407942 12 C 2.359339 4.651870 2.797993 3.761072 2.397467 13 C 2.700920 5.612989 3.864357 4.304197 2.911479 14 C 3.414313 5.613188 4.304224 3.864643 2.510975 15 C 3.638926 4.652508 3.761714 2.798411 1.388344 16 H 4.789648 4.428508 3.964135 3.145018 1.086017 17 H 3.984080 4.427971 3.145334 3.963172 2.167388 18 H 2.414326 4.930102 2.910698 4.448361 3.387430 19 H 2.328683 5.814582 4.006925 4.631019 3.852910 20 H 3.459210 5.814699 4.630767 4.007330 3.403909 21 H 4.424493 4.931093 4.449145 2.911488 2.152166 22 H 4.470788 6.605345 5.326994 4.804490 2.980798 23 H 3.682024 6.605004 4.804125 5.326832 3.476392 11 12 13 14 15 11 C 0.000000 12 C 1.388364 0.000000 13 C 2.510947 1.510101 0.000000 14 C 2.911497 2.542816 1.542560 0.000000 15 C 2.397454 2.713385 2.542833 1.510096 0.000000 16 H 2.167382 3.381601 3.993463 3.477565 2.157553 17 H 1.086014 2.157567 3.477517 3.993477 3.381594 18 H 2.152164 1.089228 2.209884 3.518610 3.791305 19 H 3.403929 2.169021 1.105693 2.189066 3.314196 20 H 3.852828 3.314040 2.189060 1.105694 2.169035 21 H 3.387420 3.791284 3.518617 2.209864 1.089221 22 H 3.476608 3.271538 2.177721 1.111289 2.129008 23 H 2.980624 2.129019 1.111285 2.177723 3.271387 16 17 18 19 20 16 H 0.000000 17 H 2.498773 0.000000 18 H 4.284538 2.492545 0.000000 19 H 4.936655 4.311381 2.499852 0.000000 20 H 4.311389 4.936566 4.182699 2.313970 0.000000 21 H 2.492564 4.284542 4.860167 4.182848 2.499874 22 H 3.812302 4.496180 4.217012 2.892905 1.762859 23 H 4.495953 3.812089 2.594530 1.762874 2.893032 21 22 23 21 H 0.000000 22 H 2.594463 0.000000 23 H 4.216870 2.273827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403983 0.000086 0.328128 2 6 0 0.622508 0.699520 -0.955982 3 6 0 0.622483 -0.699844 -0.955658 4 1 0 2.237615 0.000214 1.413305 5 1 0 0.295128 1.414107 -1.686743 6 1 0 0.294994 -1.414673 -1.686147 7 1 0 3.449550 0.000120 -0.004341 8 8 0 1.749328 -1.164269 -0.243785 9 8 0 1.749149 1.164240 -0.244027 10 6 0 -0.600530 0.704652 1.452263 11 6 0 -0.600150 -0.703290 1.452840 12 6 0 -0.990232 -1.356594 0.291554 13 6 0 -2.080851 -0.771836 -0.573902 14 6 0 -2.081165 0.770724 -0.574644 15 6 0 -0.990986 1.356791 0.290472 16 1 0 -0.138850 1.250521 2.269766 17 1 0 -0.138233 -1.248252 2.270810 18 1 0 -0.835620 -2.429996 0.189966 19 1 0 -2.018186 -1.158030 -1.608061 20 1 0 -2.018479 1.155940 -1.609167 21 1 0 -0.836890 2.430170 0.187929 22 1 0 -3.054876 1.136345 -0.183274 23 1 0 -3.054325 -1.137482 -0.181976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533264 1.0814287 0.9942890 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C9H12O2|TK1414|24-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.01980198,1. 19791712,-0.01568159|C,-1.80127698,1.89735112,-1.29979159|C,-1.8013019 8,0.49798712,-1.29946759|H,-0.18616998,1.19804512,1.06949541|H,-2.1286 5698,2.61193812,-2.03055259|H,-2.12879098,-0.21684188,-2.02995659|H,1. 02576502,1.19795112,-0.34815059|O,-0.67445698,0.03356212,-0.58759459|O ,-0.67463598,2.36207112,-0.58783659|C,-3.02431498,1.90248312,1.1084534 1|C,-3.02393498,0.49454112,1.10903041|C,-3.41401698,-0.15876288,-0.052 25559|C,-4.50463598,0.42599512,-0.91771159|C,-4.50494998,1.96855512,-0 .91845359|C,-3.41477098,2.55462212,-0.05333759|H,-2.56263498,2.4483521 2,1.92595641|H,-2.56201798,-0.05042088,1.92700041|H,-3.25940498,-1.232 16488,-0.15384359|H,-4.44197098,0.03980112,-1.95187059|H,-4.44226398,2 .35377112,-1.95297659|H,-3.26067498,3.62800112,-0.15588059|H,-5.478660 98,2.33417612,-0.52708359|H,-5.47810998,0.06034912,-0.52578559||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RMSD=2.820e-009|RMSF=5.243e -006|Dipole=-0.4537352,-0.0001228,-0.322783|Polar=0.,0.,0.,0.,0.,0.|PG =C01 [X(C9H12O2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:48:07 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2endotsmos.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.01980198,1.19791712,-0.01568159 C,0,-1.80127698,1.89735112,-1.29979159 C,0,-1.80130198,0.49798712,-1.29946759 H,0,-0.18616998,1.19804512,1.06949541 H,0,-2.12865698,2.61193812,-2.03055259 H,0,-2.12879098,-0.21684188,-2.02995659 H,0,1.02576502,1.19795112,-0.34815059 O,0,-0.67445698,0.03356212,-0.58759459 O,0,-0.67463598,2.36207112,-0.58783659 C,0,-3.02431498,1.90248312,1.10845341 C,0,-3.02393498,0.49454112,1.10903041 C,0,-3.41401698,-0.15876288,-0.05225559 C,0,-4.50463598,0.42599512,-0.91771159 C,0,-4.50494998,1.96855512,-0.91845359 C,0,-3.41477098,2.55462212,-0.05333759 H,0,-2.56263498,2.44835212,1.92595641 H,0,-2.56201798,-0.05042088,1.92700041 H,0,-3.25940498,-1.23216488,-0.15384359 H,0,-4.44197098,0.03980112,-1.95187059 H,0,-4.44226398,2.35377112,-1.95297659 H,0,-3.26067498,3.62800112,-0.15588059 H,0,-5.47866098,2.33417612,-0.52708359 H,0,-5.47810998,0.06034912,-0.52578559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0972 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.1422 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1419 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4079 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3557 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.7153 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.7127 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0657 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0665 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4973 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7576 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2172 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.8588 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5752 calculate D2E/DX2 analytically ! ! A11 A(5,2,15) 87.8303 calculate D2E/DX2 analytically ! ! A12 A(9,2,15) 101.9288 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 131.7511 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.2166 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 107.8647 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 111.576 calculate D2E/DX2 analytically ! ! A17 A(6,3,12) 87.8426 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 101.9196 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 107.1295 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 107.1307 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0436 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1464 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.889 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0433 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1472 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8888 calculate D2E/DX2 analytically ! ! A27 A(3,12,11) 97.5403 calculate D2E/DX2 analytically ! ! A28 A(3,12,13) 95.2402 calculate D2E/DX2 analytically ! ! A29 A(3,12,18) 98.1046 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.0051 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1224 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.51 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8086 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.091 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.645 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4163 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2094 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3423 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.81 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.4159 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.209 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0924 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6443 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3408 calculate D2E/DX2 analytically ! ! A45 A(2,15,10) 97.5251 calculate D2E/DX2 analytically ! ! A46 A(2,15,14) 95.2405 calculate D2E/DX2 analytically ! ! A47 A(2,15,21) 98.107 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0091 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1248 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 108.2202 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -124.6561 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -8.7554 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -108.2313 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 124.6462 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 8.7461 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.0037 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 146.4161 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) -103.5758 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) -146.4357 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0159 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) 109.9922 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,6) 103.5482 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,8) -110.0319 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,12) -0.0239 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -5.5194 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) -159.1892 calculate D2E/DX2 analytically ! ! D18 D(15,2,9,1) 108.4079 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,10) 57.2788 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,14) -63.9674 calculate D2E/DX2 analytically ! ! D21 D(3,2,15,21) 179.2959 calculate D2E/DX2 analytically ! ! D22 D(5,2,15,10) -169.2501 calculate D2E/DX2 analytically ! ! D23 D(5,2,15,14) 69.5038 calculate D2E/DX2 analytically ! ! D24 D(5,2,15,21) -47.2329 calculate D2E/DX2 analytically ! ! D25 D(9,2,15,10) -57.6513 calculate D2E/DX2 analytically ! ! D26 D(9,2,15,14) -178.8974 calculate D2E/DX2 analytically ! ! D27 D(9,2,15,21) 64.3658 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 5.5446 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 159.2023 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,1) -108.3847 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) -57.2367 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) 64.0082 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,18) -179.2545 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) 169.2926 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -69.4625 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,18) 47.2748 calculate D2E/DX2 analytically ! ! D37 D(8,3,12,11) 57.6909 calculate D2E/DX2 analytically ! ! D38 D(8,3,12,13) 178.9357 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,18) -64.327 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0014 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1199 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1148 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0036 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,2) -65.1033 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4229 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0555 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,2) 103.9284 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5454 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0238 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,3) 65.1029 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.4314 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0611 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,3) -103.9312 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5345 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.027 calculate D2E/DX2 analytically ! ! D56 D(3,12,13,14) -68.1156 calculate D2E/DX2 analytically ! ! D57 D(3,12,13,19) 56.4812 calculate D2E/DX2 analytically ! ! D58 D(3,12,13,23) 171.3325 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7215 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.3183 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8305 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6895 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0926 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7586 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0124 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9551 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.665 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.9773 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0098 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.3701 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6405 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.3921 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0121 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,2) 68.1187 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.7015 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.6953 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,2) -56.4796 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.2998 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.0969 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,2) -171.3294 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.8504 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.7528 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 -0.019802 1.197917 -0.015682 2 6 0 -1.801277 1.897351 -1.299792 3 6 0 -1.801302 0.497987 -1.299468 4 1 0 -0.186170 1.198045 1.069495 5 1 0 -2.128657 2.611938 -2.030553 6 1 0 -2.128791 -0.216842 -2.029957 7 1 0 1.025765 1.197951 -0.348151 8 8 0 -0.674457 0.033562 -0.587595 9 8 0 -0.674636 2.362071 -0.587837 10 6 0 -3.024315 1.902483 1.108453 11 6 0 -3.023935 0.494541 1.109030 12 6 0 -3.414017 -0.158763 -0.052256 13 6 0 -4.504636 0.425995 -0.917712 14 6 0 -4.504950 1.968555 -0.918454 15 6 0 -3.414771 2.554622 -0.053338 16 1 0 -2.562635 2.448352 1.925956 17 1 0 -2.562018 -0.050421 1.927000 18 1 0 -3.259405 -1.232165 -0.153844 19 1 0 -4.441971 0.039801 -1.951871 20 1 0 -4.442264 2.353771 -1.952977 21 1 0 -3.260675 3.628001 -0.155881 22 1 0 -5.478661 2.334176 -0.527084 23 1 0 -5.478110 0.060349 -0.525786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304734 0.000000 3 C 2.304724 1.399364 0.000000 4 H 1.097856 2.951461 2.951393 0.000000 5 H 3.241362 1.073231 2.260627 3.922072 0.000000 6 H 3.241401 2.260579 1.073240 3.922026 2.828780 7 H 1.097154 3.063813 3.063864 1.865076 3.844504 8 O 1.453059 2.291431 1.411465 2.083361 3.293152 9 O 1.453074 1.411441 2.291420 2.083340 2.063502 10 C 3.284386 2.701017 3.044085 2.924520 3.340492 11 C 3.283981 3.043878 2.701056 2.923934 3.891256 12 C 3.655491 2.895666 2.141894 3.676717 3.639037 13 C 4.639317 3.101455 2.731105 4.816036 3.414973 14 C 4.639551 2.731362 3.101202 4.816377 2.701384 15 C 3.656211 2.142199 2.895837 3.677624 2.359397 16 H 3.435047 3.359869 3.845375 2.818577 3.983599 17 H 3.434417 3.845092 3.359990 2.817558 4.789382 18 H 4.052088 3.637747 2.536128 4.104540 4.424676 19 H 4.964437 3.293777 2.758387 5.346216 3.460275 20 H 4.964603 2.758583 3.293279 5.346529 2.329259 21 H 4.053174 2.536439 3.637932 4.105949 2.414176 22 H 5.599264 3.782994 4.182241 5.643609 3.682404 23 H 5.598874 4.182435 3.782728 5.643040 4.471439 6 7 8 9 10 6 H 0.000000 7 H 3.844650 0.000000 8 O 2.063540 2.074582 0.000000 9 O 3.293185 2.074606 2.328509 0.000000 10 C 3.891416 4.361331 3.448373 2.934214 0.000000 11 C 3.340747 4.360990 2.934465 3.447641 1.407942 12 C 2.359339 4.651870 2.797993 3.761072 2.397467 13 C 2.700920 5.612989 3.864357 4.304197 2.911479 14 C 3.414313 5.613188 4.304224 3.864643 2.510975 15 C 3.638926 4.652508 3.761714 2.798411 1.388344 16 H 4.789648 4.428508 3.964135 3.145018 1.086017 17 H 3.984080 4.427971 3.145334 3.963172 2.167388 18 H 2.414326 4.930102 2.910698 4.448361 3.387430 19 H 2.328683 5.814582 4.006925 4.631019 3.852910 20 H 3.459210 5.814699 4.630767 4.007330 3.403909 21 H 4.424493 4.931093 4.449145 2.911488 2.152166 22 H 4.470788 6.605345 5.326994 4.804490 2.980798 23 H 3.682024 6.605004 4.804125 5.326832 3.476392 11 12 13 14 15 11 C 0.000000 12 C 1.388364 0.000000 13 C 2.510947 1.510101 0.000000 14 C 2.911497 2.542816 1.542560 0.000000 15 C 2.397454 2.713385 2.542833 1.510096 0.000000 16 H 2.167382 3.381601 3.993463 3.477565 2.157553 17 H 1.086014 2.157567 3.477517 3.993477 3.381594 18 H 2.152164 1.089228 2.209884 3.518610 3.791305 19 H 3.403929 2.169021 1.105693 2.189066 3.314196 20 H 3.852828 3.314040 2.189060 1.105694 2.169035 21 H 3.387420 3.791284 3.518617 2.209864 1.089221 22 H 3.476608 3.271538 2.177721 1.111289 2.129008 23 H 2.980624 2.129019 1.111285 2.177723 3.271387 16 17 18 19 20 16 H 0.000000 17 H 2.498773 0.000000 18 H 4.284538 2.492545 0.000000 19 H 4.936655 4.311381 2.499852 0.000000 20 H 4.311389 4.936566 4.182699 2.313970 0.000000 21 H 2.492564 4.284542 4.860167 4.182848 2.499874 22 H 3.812302 4.496180 4.217012 2.892905 1.762859 23 H 4.495953 3.812089 2.594530 1.762874 2.893032 21 22 23 21 H 0.000000 22 H 2.594463 0.000000 23 H 4.216870 2.273827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403983 0.000086 0.328128 2 6 0 0.622508 0.699520 -0.955982 3 6 0 0.622483 -0.699844 -0.955658 4 1 0 2.237615 0.000214 1.413305 5 1 0 0.295128 1.414107 -1.686743 6 1 0 0.294994 -1.414673 -1.686147 7 1 0 3.449550 0.000120 -0.004341 8 8 0 1.749328 -1.164269 -0.243785 9 8 0 1.749149 1.164240 -0.244027 10 6 0 -0.600530 0.704652 1.452263 11 6 0 -0.600150 -0.703290 1.452840 12 6 0 -0.990232 -1.356594 0.291554 13 6 0 -2.080851 -0.771836 -0.573902 14 6 0 -2.081165 0.770724 -0.574644 15 6 0 -0.990986 1.356791 0.290472 16 1 0 -0.138850 1.250521 2.269766 17 1 0 -0.138233 -1.248252 2.270810 18 1 0 -0.835620 -2.429996 0.189966 19 1 0 -2.018186 -1.158030 -1.608061 20 1 0 -2.018479 1.155940 -1.609167 21 1 0 -0.836890 2.430170 0.187929 22 1 0 -3.054876 1.136345 -0.183274 23 1 0 -3.054325 -1.137482 -0.181976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533264 1.0814287 0.9942890 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.542869405929 0.000162442769 0.620072125668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.176369524553 1.321901102930 -1.806544098832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.176322319000 -1.322513617290 -1.805931827565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 4.228479448649 0.000404323244 2.670759461374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.557710963968 2.672274822254 -3.187482257426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.557457816675 -2.673344667934 -3.186355980650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 6.518704689511 0.000226721552 -0.008203232007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O8 Shell 8 SP 6 bf 17 - 20 3.305750775690 -2.200149646277 -0.460686816169 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 3.305412452146 2.200094661677 -0.461144129893 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134837345697 1.331599144581 2.744379412059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -1.134119211936 -1.329025646396 2.745469784038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -1.871267343750 -2.563591298396 0.550957282084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -3.932238584784 -1.458558853686 -1.084517537979 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C14 Shell 14 SP 6 bf 41 - 44 -3.932832000238 1.456457089849 -1.085919714770 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C15 Shell 15 SP 6 bf 45 - 48 -1.872692270162 2.563963244664 0.548912598408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 49 - 49 -0.262388599334 2.363142071419 4.289236194872 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 50 - 50 -0.261222571169 -2.358854566814 4.291209068954 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 51 - 51 -1.579092978050 -4.592027104733 0.358983783696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -3.813818886290 -2.188359746166 -3.038794825838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 53 - 53 -3.814372638222 2.184409833539 -3.040884862941 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 54 - 54 -1.581493060830 4.592355595595 0.355134411563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -5.772879132640 2.147380622118 -0.346337598142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.771837832444 -2.149529681429 -0.343884733622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1413478254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tk1414\Year 3\Comp labs\tk1414ex2endotsmos.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615376905631E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.94D-08 Max=2.22D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.82D-09 Max=7.07D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95367 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96428 -0.95367 1 1 C 1S 0.32743 -0.12254 0.00003 0.32569 0.30512 2 1PX -0.15187 0.02441 0.00001 0.02601 0.03263 3 1PY -0.00002 0.00000 -0.24857 -0.00001 0.00003 4 1PZ -0.11809 0.03799 0.00002 0.03216 0.00052 5 2 C 1S 0.29772 0.08227 -0.15946 -0.33997 -0.26055 6 1PX 0.13708 -0.09795 -0.12178 0.00283 -0.00098 7 1PY -0.07172 -0.01744 -0.11269 0.07174 0.05844 8 1PZ 0.09576 -0.00357 -0.07637 0.05879 0.00781 9 3 C 1S 0.29772 0.08232 0.15946 -0.34002 -0.26051 10 1PX 0.13708 -0.09795 0.12180 0.00285 -0.00102 11 1PY 0.07176 0.01741 -0.11265 -0.07167 -0.05846 12 1PZ 0.09571 -0.00356 0.07638 0.05883 0.00783 13 4 H 1S 0.10656 -0.03309 0.00001 0.16307 0.12544 14 5 H 1S 0.07465 0.05562 -0.06660 -0.15756 -0.09800 15 6 H 1S 0.07465 0.05565 0.06660 -0.15761 -0.09795 16 7 H 1S 0.09841 -0.04773 0.00001 0.15046 0.14918 17 8 O 1S 0.46979 -0.14653 0.62344 0.04732 0.07249 18 1PX -0.06626 -0.03277 -0.06258 0.16023 0.15769 19 1PY 0.21021 -0.05235 0.08800 0.04663 0.05146 20 1PZ -0.02414 -0.00930 -0.02663 0.13805 0.10544 21 9 O 1S 0.46981 -0.14657 -0.62342 0.04728 0.07256 22 1PX -0.06623 -0.03277 0.06257 0.16019 0.15772 23 1PY -0.21023 0.05235 0.08799 -0.04656 -0.05142 24 1PZ -0.02412 -0.00930 0.02665 0.13806 0.10547 25 10 C 1S 0.07832 0.31889 -0.02258 0.34747 -0.26088 26 1PX 0.00693 -0.04180 -0.00276 0.00627 -0.03272 27 1PY -0.01520 -0.05633 -0.01635 -0.08244 0.06026 28 1PZ -0.03268 -0.10648 0.01278 0.00627 -0.00112 29 11 C 1S 0.07833 0.31888 0.02253 0.34738 -0.26081 30 1PX 0.00692 -0.04183 0.00277 0.00624 -0.03269 31 1PY 0.01517 0.05622 -0.01638 0.08251 -0.06032 32 1PZ -0.03270 -0.10653 -0.01276 0.00625 -0.00109 33 12 C 1S 0.07848 0.34277 0.04738 0.07187 -0.02297 34 1PX 0.01942 -0.03426 0.01568 0.03923 -0.12761 35 1PY 0.02806 0.10654 -0.00220 0.03789 -0.01324 36 1PZ -0.00059 0.01489 -0.00398 0.14893 -0.11331 37 13 C 1S 0.05197 0.35855 0.01636 -0.16246 0.36130 38 1PX 0.01963 0.06176 0.00807 0.01089 -0.05265 39 1PY 0.00819 0.05605 -0.01025 -0.02742 0.06882 40 1PZ 0.00952 0.05331 0.00312 0.05530 -0.03080 41 14 C 1S 0.05196 0.35854 -0.01637 -0.16235 0.36127 42 1PX 0.01963 0.06177 -0.00806 0.01091 -0.05264 43 1PY -0.00818 -0.05598 -0.01026 0.02754 -0.06889 44 1PZ 0.00953 0.05337 -0.00312 0.05529 -0.03075 45 15 C 1S 0.07845 0.34276 -0.04739 0.07208 -0.02305 46 1PX 0.01941 -0.03420 -0.01568 0.03925 -0.12762 47 1PY -0.02805 -0.10655 -0.00219 -0.03775 0.01308 48 1PZ -0.00056 0.01498 0.00396 0.14895 -0.11336 49 16 H 1S 0.02533 0.09111 -0.01100 0.14485 -0.11110 50 17 H 1S 0.02534 0.09111 0.01098 0.14482 -0.11106 51 18 H 1S 0.02764 0.10993 0.02649 0.00896 -0.00928 52 19 H 1S 0.02106 0.13602 0.00917 -0.09993 0.16254 53 20 H 1S 0.02106 0.13602 -0.00917 -0.09987 0.16252 54 21 H 1S 0.02762 0.10993 -0.02649 0.00906 -0.00932 55 22 H 1S 0.01688 0.13860 -0.00628 -0.06368 0.16931 56 23 H 1S 0.01688 0.13861 0.00628 -0.06372 0.16932 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78772 -0.76550 1 1 C 1S 0.00005 0.44577 0.00001 0.00004 0.03930 2 1PX 0.00000 0.09702 0.00004 0.00003 0.02293 3 1PY 0.06681 0.00003 -0.28197 -0.06830 -0.00003 4 1PZ 0.00002 0.08246 0.00002 -0.00001 0.01775 5 2 C 1S -0.08329 0.24793 0.34475 0.06177 -0.04209 6 1PX 0.05074 -0.12912 0.02467 0.01350 -0.06119 7 1PY -0.05953 -0.21366 0.23458 0.04156 0.08082 8 1PZ -0.00328 -0.09955 -0.04245 0.01744 0.03657 9 3 C 1S 0.08320 0.24794 -0.34472 -0.06175 -0.04217 10 1PX -0.05077 -0.12913 -0.02466 -0.01352 -0.06121 11 1PY -0.05955 0.21361 0.23462 0.04153 -0.08075 12 1PZ 0.00336 -0.09962 0.04235 -0.01750 0.03666 13 4 H 1S 0.00004 0.23521 0.00000 0.00000 0.01922 14 5 H 1S -0.07489 0.10068 0.25991 0.02613 0.01408 15 6 H 1S 0.07484 0.10069 -0.25989 -0.02608 0.01400 16 7 H 1S 0.00002 0.23733 0.00001 0.00004 0.02863 17 8 O 1S -0.09231 -0.37006 0.11791 0.03479 0.03689 18 1PX -0.05369 0.09852 0.30256 0.08135 0.01440 19 1PY -0.02197 0.16919 0.06448 0.01493 -0.03687 20 1PZ -0.02387 0.07994 0.23231 0.04224 0.03678 21 9 O 1S 0.09226 -0.37002 -0.11796 -0.03480 0.03688 22 1PX 0.05372 0.09855 -0.30254 -0.08130 0.01434 23 1PY -0.02197 -0.16917 0.06437 0.01490 0.03690 24 1PZ 0.02394 0.08000 -0.23239 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49 50 46 1PX 0.95951 47 1PY 0.00000 1.04871 48 1PZ 0.00000 0.00000 0.96770 49 16 H 1S 0.00000 0.00000 0.00000 0.85669 50 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.85669 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.86794 52 19 H 1S 0.00000 0.87074 53 20 H 1S 0.00000 0.00000 0.87074 54 21 H 1S 0.00000 0.00000 0.00000 0.86794 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85782 Gross orbital populations: 1 1 1 C 1S 1.12671 2 1PX 0.96820 3 1PY 0.68782 4 1PZ 1.00382 5 2 C 1S 1.12965 6 1PX 0.88918 7 1PY 0.97596 8 1PZ 0.99907 9 3 C 1S 1.12965 10 1PX 0.88916 11 1PY 0.97599 12 1PZ 0.99908 13 4 H 1S 0.87367 14 5 H 1S 0.82532 15 6 H 1S 0.82533 16 7 H 1S 0.87190 17 8 O 1S 1.85724 18 1PX 1.45275 19 1PY 1.40149 20 1PZ 1.71440 21 9 O 1S 1.85724 22 1PX 1.45281 23 1PY 1.40152 24 1PZ 1.71428 25 10 C 1S 1.10352 26 1PX 1.05078 27 1PY 1.00042 28 1PZ 1.01970 29 11 C 1S 1.10352 30 1PX 1.05087 31 1PY 1.00037 32 1PZ 1.01977 33 12 C 1S 1.12079 34 1PX 0.95947 35 1PY 1.04873 36 1PZ 0.96764 37 13 C 1S 1.08632 38 1PX 1.07750 39 1PY 1.00096 40 1PZ 1.09979 41 14 C 1S 1.08631 42 1PX 1.07753 43 1PY 1.00091 44 1PZ 1.09980 45 15 C 1S 1.12079 46 1PX 0.95951 47 1PY 1.04871 48 1PZ 0.96770 49 16 H 1S 0.85669 50 17 H 1S 0.85669 51 18 H 1S 0.86794 52 19 H 1S 0.87074 53 20 H 1S 0.87074 54 21 H 1S 0.86794 55 22 H 1S 0.85782 56 23 H 1S 0.85782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993865 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993871 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825324 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825326 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871901 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425881 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425856 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174413 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174524 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096625 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264563 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264543 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.096708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856689 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856688 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867940 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870738 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870738 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867944 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857822 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857819 Mulliken charges: 1 1 C 0.213449 2 C 0.006135 3 C 0.006129 4 H 0.126328 5 H 0.174676 6 H 0.174674 7 H 0.128099 8 O -0.425881 9 O -0.425856 10 C -0.174413 11 C -0.174524 12 C -0.096625 13 C -0.264563 14 C -0.264543 15 C -0.096708 16 H 0.143311 17 H 0.143312 18 H 0.132060 19 H 0.129262 20 H 0.129262 21 H 0.132056 22 H 0.142178 23 H 0.142181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467877 2 C 0.180811 3 C 0.180803 8 O -0.425881 9 O -0.425856 10 C -0.031102 11 C -0.031212 12 C 0.035435 13 C 0.006880 14 C 0.006897 15 C 0.035348 APT charges: 1 1 C 0.387592 2 C 0.147674 3 C 0.147455 4 H 0.060217 5 H 0.159935 6 H 0.159997 7 H 0.104256 8 O -0.592428 9 O -0.592493 10 C -0.220488 11 C -0.220635 12 C -0.033734 13 C -0.275295 14 C -0.275294 15 C -0.033836 16 H 0.156502 17 H 0.156508 18 H 0.124004 19 H 0.120269 20 H 0.120272 21 H 0.123979 22 H 0.137801 23 H 0.137797 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.552064 2 C 0.307609 3 C 0.307452 8 O -0.592428 9 O -0.592493 10 C -0.063985 11 C -0.064127 12 C 0.090270 13 C -0.017229 14 C -0.017221 15 C 0.090144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= -0.0003 Z= -0.8204 Tot= 1.4153 N-N= 3.821413478254D+02 E-N=-6.880752577352D+02 KE=-3.752889816872D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165560 -1.023680 2 O -1.086770 -1.118409 3 O -1.057417 -0.868341 4 O -0.964277 -0.969637 5 O -0.953675 -0.967451 6 O -0.944925 -0.984037 7 O -0.867809 -0.803186 8 O -0.801064 -0.736007 9 O -0.787718 -0.817646 10 O -0.765504 -0.794923 11 O -0.658269 -0.633349 12 O -0.634236 -0.606757 13 O -0.621559 -0.602770 14 O -0.602479 -0.640950 15 O -0.583673 -0.555583 16 O -0.567810 -0.543482 17 O -0.552636 -0.507338 18 O -0.528808 -0.499505 19 O -0.502931 -0.527579 20 O -0.499279 -0.494019 21 O -0.493849 -0.487772 22 O -0.486211 -0.342750 23 O -0.463798 -0.415817 24 O -0.461722 -0.470802 25 O -0.443942 -0.403936 26 O -0.429388 -0.448087 27 O -0.423918 -0.445395 28 O -0.388797 -0.382060 29 O -0.308446 -0.370858 30 O -0.298953 -0.302323 31 V 0.016324 -0.300422 32 V 0.017884 -0.285179 33 V 0.061140 -0.190744 34 V 0.083464 -0.151132 35 V 0.089341 -0.257397 36 V 0.113459 -0.133733 37 V 0.143961 -0.214548 38 V 0.148814 -0.227470 39 V 0.162426 -0.159894 40 V 0.168105 -0.154068 41 V 0.173744 -0.219007 42 V 0.184886 -0.270748 43 V 0.185583 -0.196645 44 V 0.188628 -0.267246 45 V 0.192292 -0.245691 46 V 0.199758 -0.226001 47 V 0.207497 -0.259823 48 V 0.208361 -0.240236 49 V 0.212161 -0.257049 50 V 0.217982 -0.270277 51 V 0.219137 -0.261652 52 V 0.227080 -0.263243 53 V 0.230030 -0.261824 54 V 0.236028 -0.243487 55 V 0.239532 -0.246723 56 V 0.241072 -0.215542 Total kinetic energy from orbitals=-3.752889816872D+01 Exact polarizability: 83.328 -0.005 86.561 -2.896 -0.004 76.885 Approx polarizability: 57.128 -0.007 83.076 -0.859 -0.005 68.594 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 --- -935.9120 -2.4438 -1.3423 -0.0135 0.0780 0.7231 Low frequencies --- 3.5414 77.0712 127.2269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3987224 6.6524473 9.7260835 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 -- -935.9120 77.0712 127.2269 Red. masses -- 6.6531 3.9367 4.6127 Frc consts -- 3.4335 0.0138 0.0440 IR Inten -- 0.6393 0.0853 0.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 2 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 3 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 4 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 5 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 6 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 7 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 8 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 9 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 10 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 11 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 12 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 13 6 0.01 0.00 0.00 -0.03 0.08 -0.08 -0.12 -0.06 0.12 14 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -0.06 -0.12 15 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 16 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 17 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 18 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 19 1 0.07 -0.01 0.01 0.09 0.18 -0.11 -0.22 -0.23 0.17 20 1 0.07 0.01 0.01 -0.09 0.18 0.11 0.22 -0.23 -0.17 21 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 22 1 -0.03 -0.02 -0.06 0.09 0.07 0.24 0.17 0.16 -0.20 23 1 -0.03 0.02 -0.06 -0.09 0.07 -0.24 -0.17 0.16 0.20 4 5 6 A A A Frequencies -- 158.6401 182.4467 203.9960 Red. masses -- 2.9490 2.2865 3.5200 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2249 0.0945 7.8018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.21 0.00 0.03 0.00 0.11 0.00 -0.08 2 6 0.01 0.00 -0.09 0.04 0.02 -0.03 0.02 0.00 0.00 3 6 0.01 0.00 -0.09 -0.04 0.02 0.03 0.02 0.00 0.00 4 1 -0.56 0.00 0.16 0.00 0.13 0.00 0.52 0.00 -0.02 5 1 0.04 0.00 -0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 6 1 0.04 0.00 -0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 7 1 -0.12 0.00 0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 8 8 -0.05 0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 9 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 10 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 11 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 12 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 13 6 -0.01 0.00 0.05 -0.09 0.01 0.10 -0.08 0.00 0.02 14 6 -0.01 0.00 0.05 0.09 0.01 -0.10 -0.08 0.00 0.02 15 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 16 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 17 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 18 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 19 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 -0.17 0.00 0.02 20 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 -0.17 0.00 0.02 21 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 22 1 0.02 0.00 0.13 0.03 0.17 -0.40 -0.05 0.00 0.10 23 1 0.02 0.00 0.13 -0.03 0.17 0.40 -0.05 0.00 0.10 7 8 9 A A A Frequencies -- 224.7415 256.3843 359.3641 Red. masses -- 4.4976 4.4619 2.9001 Frc consts -- 0.1338 0.1728 0.2207 IR Inten -- 0.0084 6.4300 2.7753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.09 0.00 0.09 -0.01 0.00 0.02 2 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 3 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 4 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 5 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 6 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 7 1 0.00 0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 8 8 0.24 -0.02 -0.12 0.20 0.01 -0.06 0.03 0.01 -0.04 9 8 -0.24 -0.02 0.12 0.19 -0.01 -0.06 0.03 -0.01 -0.04 10 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 11 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 12 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 13 6 -0.06 0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 14 6 0.06 0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 15 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 16 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 17 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 18 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 19 1 -0.28 0.00 0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 20 1 0.28 0.00 -0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 21 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 22 1 0.03 0.24 -0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 23 1 -0.03 0.24 0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 456.2557 527.2019 535.0352 Red. masses -- 2.5003 5.0183 4.4463 Frc consts -- 0.3067 0.8218 0.7499 IR Inten -- 0.5449 1.1954 1.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 3 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 -0.28 0.05 0.29 6 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 0.28 0.05 -0.29 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 8 8 0.02 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 9 8 -0.02 0.02 0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 10 6 0.19 -0.02 -0.08 0.02 0.14 0.17 0.12 0.11 0.06 11 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 -0.13 0.11 -0.06 12 6 0.07 0.02 -0.05 -0.11 0.03 -0.11 0.00 0.05 -0.08 13 6 0.00 -0.03 0.01 -0.16 -0.18 -0.12 -0.06 -0.09 -0.04 14 6 0.00 -0.03 -0.01 0.16 -0.18 0.12 0.06 -0.09 0.04 15 6 -0.07 0.02 0.05 0.11 0.03 0.11 0.00 0.05 0.08 16 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 0.28 0.02 0.01 17 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 18 1 0.08 0.01 -0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 19 1 -0.12 -0.05 0.01 -0.19 -0.13 -0.14 -0.20 -0.11 -0.03 20 1 0.12 -0.05 -0.01 0.19 -0.13 0.14 0.20 -0.11 0.03 21 1 -0.07 0.01 0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 22 1 -0.05 -0.02 -0.14 0.19 -0.14 0.17 0.02 -0.06 -0.09 23 1 0.05 -0.02 0.14 -0.19 -0.14 -0.17 -0.02 -0.06 0.09 13 14 15 A A A Frequencies -- 569.9060 695.6767 769.0988 Red. masses -- 5.8603 6.8213 1.2592 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3543 0.4106 16.3542 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 2 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 3 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 4 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 5 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 6 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 7 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 8 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 9 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 10 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 0.10 0.03 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 12 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 13 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 14 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 15 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 16 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 17 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 18 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 19 1 0.07 -0.04 -0.08 0.02 0.01 0.00 0.36 0.26 -0.02 20 1 0.07 0.04 -0.08 0.02 -0.01 0.00 0.36 -0.26 -0.02 21 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 22 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 23 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 16 17 18 A A A Frequencies -- 778.1748 788.6932 824.0863 Red. masses -- 5.5404 1.1473 2.2540 Frc consts -- 1.9767 0.4205 0.9019 IR Inten -- 1.1534 50.1030 16.0387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 2 6 -0.11 0.25 -0.17 0.02 0.02 -0.03 -0.08 0.07 -0.04 3 6 0.11 0.25 0.17 0.02 -0.02 -0.03 0.08 0.07 0.04 4 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 -0.16 0.26 -0.13 0.11 -0.01 -0.10 0.26 -0.10 -0.36 6 1 0.16 0.26 0.13 0.11 0.01 -0.10 -0.26 -0.10 0.36 7 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 8 8 0.16 -0.14 0.09 0.00 -0.01 0.01 0.01 -0.03 0.01 9 8 -0.16 -0.14 -0.09 0.01 0.01 0.01 -0.01 -0.03 -0.01 10 6 0.00 -0.04 -0.06 0.06 -0.01 -0.01 0.02 0.06 0.12 11 6 0.00 -0.04 0.06 0.06 0.01 -0.01 -0.02 0.06 -0.12 12 6 -0.04 0.07 0.02 -0.02 -0.02 0.01 0.03 -0.11 -0.03 13 6 -0.05 -0.03 0.00 0.00 0.01 -0.02 0.09 0.04 0.01 14 6 0.05 -0.03 0.00 0.00 -0.01 -0.02 -0.09 0.04 -0.01 15 6 0.04 0.07 -0.02 -0.02 0.02 0.01 -0.03 -0.11 0.03 16 1 -0.10 -0.04 0.01 -0.40 0.06 0.20 0.19 0.02 0.03 17 1 0.10 -0.04 -0.01 -0.40 -0.06 0.20 -0.19 0.02 -0.03 18 1 0.27 0.13 -0.23 -0.40 -0.09 0.25 -0.22 -0.16 0.19 19 1 0.05 -0.04 0.00 -0.11 -0.07 0.01 -0.11 0.05 0.00 20 1 -0.05 -0.04 0.00 -0.11 0.07 0.01 0.10 0.05 0.00 21 1 -0.27 0.13 0.24 -0.40 0.09 0.25 0.22 -0.16 -0.19 22 1 0.09 -0.03 0.11 0.01 -0.08 0.10 -0.15 0.05 -0.22 23 1 -0.09 -0.03 -0.11 0.01 0.08 0.10 0.15 0.05 0.22 19 20 21 A A A Frequencies -- 860.8302 862.1626 931.7456 Red. masses -- 1.3656 1.1626 1.6623 Frc consts -- 0.5962 0.5092 0.8503 IR Inten -- 18.4840 14.0037 1.7895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 2 6 0.06 0.01 -0.02 0.00 -0.02 0.02 0.01 -0.02 -0.01 3 6 -0.06 0.01 0.02 0.00 0.02 0.01 -0.01 -0.02 0.01 4 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 -0.41 0.26 0.44 -0.34 0.15 0.35 0.04 -0.01 -0.02 6 1 0.39 0.25 -0.42 -0.36 -0.17 0.37 -0.04 -0.01 0.02 7 1 0.00 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.03 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 10 6 0.01 0.04 0.04 0.05 0.01 -0.04 0.11 0.04 0.03 11 6 -0.01 0.04 -0.04 0.05 -0.01 -0.03 -0.11 0.04 -0.03 12 6 -0.01 -0.07 0.01 0.03 0.03 -0.02 -0.01 -0.08 0.01 13 6 0.02 0.02 0.02 -0.02 0.01 0.02 0.02 0.03 0.06 14 6 -0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.02 0.03 -0.06 15 6 0.01 -0.07 -0.01 0.03 -0.02 -0.02 0.01 -0.08 -0.01 16 1 0.00 0.06 0.02 -0.35 0.05 0.15 -0.26 0.07 0.21 17 1 -0.03 0.05 -0.01 -0.35 -0.05 0.15 0.26 0.07 -0.21 18 1 -0.18 -0.11 0.14 0.10 0.04 -0.11 0.48 0.03 -0.27 19 1 0.02 0.02 0.01 0.08 0.11 -0.03 0.16 0.07 0.05 20 1 -0.01 0.01 -0.02 0.08 -0.12 -0.03 -0.16 0.07 -0.05 21 1 0.19 -0.11 -0.14 0.09 -0.04 -0.10 -0.49 0.03 0.27 22 1 -0.01 0.06 -0.03 0.01 0.14 -0.08 0.04 0.06 0.08 23 1 0.01 0.05 0.03 0.01 -0.14 -0.08 -0.04 0.06 -0.08 22 23 24 A A A Frequencies -- 945.5605 958.4763 970.0035 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0784 0.0000 56.4813 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 2 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.01 0.02 3 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 4 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 5 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.39 0.30 0.14 6 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 7 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 8 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 9 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 10 6 0.07 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 11 6 0.06 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 12 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 13 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 14 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 15 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 16 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.01 0.00 0.00 17 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.02 0.00 0.00 18 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 19 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 20 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 21 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 22 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 23 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 992.4020 997.4078 1006.3367 Red. masses -- 1.4933 2.3956 1.6744 Frc consts -- 0.8665 1.4041 0.9991 IR Inten -- 0.7629 4.0112 0.6917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.14 0.05 0.00 -0.01 0.00 0.01 0.00 2 6 0.02 0.00 0.01 -0.01 -0.02 0.04 -0.02 0.01 0.00 3 6 0.02 0.00 0.01 -0.01 0.02 0.04 0.02 0.01 0.00 4 1 0.63 0.00 0.19 -0.12 0.00 -0.03 0.00 -0.05 0.00 5 1 -0.02 -0.07 -0.04 0.08 -0.20 -0.18 0.01 -0.01 -0.03 6 1 -0.02 0.07 -0.04 0.08 0.20 -0.18 -0.01 -0.01 0.03 7 1 -0.31 0.00 -0.64 0.08 0.00 0.14 0.00 0.04 0.00 8 8 0.02 0.00 -0.05 -0.03 0.02 -0.01 -0.01 -0.01 0.00 9 8 0.02 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.01 0.00 10 6 0.00 0.00 0.00 0.01 0.02 -0.04 0.05 -0.01 0.03 11 6 0.00 0.00 0.00 0.01 -0.02 -0.04 -0.05 -0.01 -0.03 12 6 -0.01 0.01 0.00 -0.10 0.07 -0.02 0.03 0.06 -0.05 13 6 0.01 0.02 0.01 0.11 0.15 0.08 -0.01 -0.01 0.14 14 6 0.01 -0.02 0.01 0.11 -0.15 0.08 0.01 -0.01 -0.14 15 6 -0.01 -0.01 0.00 -0.10 -0.07 -0.02 -0.03 0.06 0.05 16 1 -0.02 0.01 -0.01 -0.17 0.13 -0.03 -0.01 -0.18 0.17 17 1 -0.02 -0.01 -0.01 -0.17 -0.13 -0.03 0.02 -0.18 -0.17 18 1 -0.01 0.01 -0.05 -0.03 0.13 -0.44 -0.33 -0.02 0.13 19 1 0.01 0.02 0.01 0.08 0.12 0.06 0.42 -0.12 0.16 20 1 0.01 -0.02 0.01 0.07 -0.12 0.06 -0.42 -0.12 -0.16 21 1 -0.01 -0.01 -0.05 -0.03 -0.13 -0.44 0.33 -0.02 -0.13 22 1 0.01 -0.02 0.01 0.04 -0.22 0.06 0.08 -0.12 0.20 23 1 0.01 0.02 0.01 0.04 0.22 0.06 -0.08 -0.12 -0.20 28 29 30 A A A Frequencies -- 1036.7788 1043.7008 1049.3901 Red. masses -- 1.1222 1.7905 2.1142 Frc consts -- 0.7107 1.1492 1.3718 IR Inten -- 4.8482 35.4693 12.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 2 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 3 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 4 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 5 1 0.17 0.09 0.04 -0.41 -0.42 -0.21 0.11 -0.04 -0.08 6 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 -0.11 -0.04 0.08 7 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 8 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 9 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 12 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 13 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.01 -0.01 14 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 15 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 16 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 17 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 18 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 19 1 0.01 0.01 0.00 -0.02 0.04 -0.03 -0.01 0.27 -0.10 20 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 21 1 0.02 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 22 1 0.01 0.00 0.02 0.04 0.11 0.01 0.22 0.11 0.25 23 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 -0.22 0.11 -0.25 31 32 33 A A A Frequencies -- 1064.7066 1091.6406 1111.7239 Red. masses -- 3.9895 2.7109 1.7734 Frc consts -- 2.6646 1.9033 1.2914 IR Inten -- 0.2501 21.4290 15.6047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 2 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 3 6 0.18 -0.02 0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 4 1 0.00 0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 5 1 -0.38 0.09 0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 6 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 7 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 8 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 9 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 10 6 0.01 0.00 -0.03 0.00 0.03 0.02 0.02 0.07 0.08 11 6 -0.01 0.00 0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 12 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 13 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.06 -0.06 14 6 0.05 0.00 0.02 -0.02 0.00 -0.04 -0.02 -0.06 -0.06 15 6 -0.04 -0.02 0.01 0.03 0.01 0.01 0.01 0.08 0.01 16 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 0.07 0.02 0.08 17 1 0.08 0.14 0.08 0.04 0.01 0.03 0.07 -0.02 0.08 18 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 19 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 -0.26 0.34 -0.17 20 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 -0.26 -0.34 -0.17 21 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 22 1 0.08 0.07 0.07 0.18 0.34 0.13 0.12 0.20 0.07 23 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 0.12 -0.20 0.07 34 35 36 A A A Frequencies -- 1140.6958 1141.6792 1167.4024 Red. masses -- 1.3702 1.1135 2.5709 Frc consts -- 1.0505 0.8551 2.0643 IR Inten -- 4.6060 1.6777 184.5663 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 4 1 0.03 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.04 5 1 0.15 0.06 -0.03 -0.01 0.01 0.02 0.47 0.38 0.22 6 1 0.15 -0.06 -0.03 0.01 0.01 -0.02 0.47 -0.38 0.22 7 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 -0.07 8 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 9 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 10 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 11 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 12 6 -0.07 0.05 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 13 6 0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 -0.02 0.00 14 6 0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 0.02 0.00 15 6 -0.07 -0.05 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.08 0.11 -0.09 0.00 0.01 -0.01 0.01 0.06 -0.03 17 1 -0.08 -0.11 -0.09 0.00 0.01 0.01 0.01 -0.06 -0.03 18 1 0.25 0.06 0.26 -0.05 0.01 -0.08 -0.06 -0.01 -0.07 19 1 -0.13 0.26 -0.11 -0.09 0.41 -0.11 0.05 -0.06 0.02 20 1 -0.13 -0.26 -0.11 0.09 0.42 0.11 0.05 0.06 0.02 21 1 0.25 -0.06 0.26 0.05 0.01 0.08 -0.06 0.01 -0.07 22 1 0.23 0.33 0.21 -0.18 -0.50 -0.11 0.00 0.00 0.03 23 1 0.23 -0.33 0.21 0.18 -0.50 0.11 0.00 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5390 1190.3470 1192.2752 Red. masses -- 1.2153 1.0331 1.3284 Frc consts -- 0.9861 0.8625 1.1126 IR Inten -- 4.0070 0.0074 3.4737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 4 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 5 1 -0.07 -0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 6 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 7 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.35 0.00 8 8 0.01 0.01 0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 9 8 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.05 0.03 10 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 13 6 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 0.01 0.06 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 16 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 17 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 0.01 0.06 0.03 18 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 -0.04 -0.01 -0.05 19 1 0.00 -0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 20 1 0.00 0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 21 1 -0.04 0.04 -0.02 0.30 0.00 0.49 0.04 -0.01 0.05 22 1 -0.05 -0.05 -0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 23 1 -0.05 0.05 -0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.4249 1269.9905 1276.9514 Red. masses -- 1.1077 1.1119 1.5407 Frc consts -- 0.9420 1.0567 1.4802 IR Inten -- 1.8885 15.8614 4.4505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 5 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 0.04 0.01 0.00 6 1 0.04 0.00 -0.03 0.02 -0.01 0.00 0.04 -0.01 0.00 7 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 -0.09 8 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 13 6 0.00 -0.04 0.00 0.04 0.04 0.04 -0.01 0.15 0.00 14 6 0.00 0.04 0.00 -0.04 0.04 -0.04 -0.01 -0.15 0.00 15 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.02 0.03 0.02 16 1 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.15 -0.10 17 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.15 -0.10 18 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 0.18 -0.02 0.20 19 1 0.23 -0.37 0.14 -0.46 -0.18 0.07 -0.24 -0.34 0.14 20 1 0.23 0.37 0.14 0.46 -0.18 -0.07 -0.24 0.34 0.14 21 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 0.18 0.02 0.20 22 1 0.19 0.34 0.17 0.07 -0.21 0.44 0.02 0.30 -0.28 23 1 0.19 -0.34 0.17 -0.07 -0.21 -0.44 0.02 -0.30 -0.28 43 44 45 A A A Frequencies -- 1285.3427 1287.3914 1301.8319 Red. masses -- 1.4492 1.1223 1.5251 Frc consts -- 1.4106 1.0959 1.5229 IR Inten -- 39.1976 2.5325 9.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 3 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 4 1 0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 5 1 -0.01 0.00 0.01 0.04 0.02 0.02 0.11 0.13 0.08 6 1 -0.01 0.00 0.01 0.04 -0.02 0.02 -0.11 0.13 -0.08 7 1 0.00 0.00 0.01 0.17 0.00 0.67 0.00 0.60 0.00 8 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 9 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.01 12 6 -0.03 0.03 -0.02 0.00 0.00 0.00 0.03 -0.01 0.03 13 6 0.08 -0.09 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 14 6 0.08 0.09 0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 16 1 0.02 -0.13 0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 17 1 0.02 0.13 0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 18 1 -0.15 0.02 -0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 19 1 -0.45 -0.09 0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 20 1 -0.45 0.09 0.01 -0.02 0.02 0.01 0.06 0.06 0.03 21 1 -0.15 -0.02 -0.17 0.02 0.00 0.03 0.08 0.00 0.14 22 1 -0.09 0.15 -0.40 0.00 0.02 -0.03 0.04 0.06 0.04 23 1 -0.09 -0.15 -0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 46 47 48 A A A Frequencies -- 1305.4231 1345.4711 1394.4619 Red. masses -- 1.3633 1.8489 4.6165 Frc consts -- 1.3689 1.9720 5.2890 IR Inten -- 2.3003 17.2337 35.7170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 2 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 3 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 4 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 5 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 6 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 7 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 8 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 9 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 10 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 11 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 12 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 13 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 14 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 15 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 16 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 17 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 18 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 19 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 20 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 21 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.21 22 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 23 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 49 50 51 A A A Frequencies -- 1441.6170 1557.3428 1607.2306 Red. masses -- 3.4399 8.7818 7.9796 Frc consts -- 4.2121 12.5488 12.1448 IR Inten -- 1.2826 17.1089 5.9541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.01 0.36 0.02 0.02 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 6 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 7 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 0.04 0.21 0.09 -0.06 0.34 -0.18 0.12 -0.19 0.33 11 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 12 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 13 6 0.03 0.01 0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 14 6 0.03 -0.01 0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 15 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 16 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 17 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 18 1 0.23 -0.05 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 19 1 0.14 -0.13 0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 20 1 0.14 0.13 0.07 -0.12 -0.11 -0.04 0.16 0.10 0.04 21 1 0.23 0.06 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 22 1 0.06 0.09 0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 23 1 0.06 -0.09 0.06 -0.07 0.10 -0.08 -0.03 0.05 -0.06 52 53 54 A A A Frequencies -- 2653.2031 2661.2402 2675.5184 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0334 69.6825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.07 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 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 20 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 22 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.16 23 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.17 55 56 57 A A A Frequencies -- 2699.4889 2737.0238 2738.5859 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9548 1.0275 25.6426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 4 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 0.04 -0.08 0.08 -0.09 0.18 -0.18 6 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 0.09 0.18 0.18 7 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.04 0.01 13 6 0.00 0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.01 14 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.04 -0.01 16 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 0.06 0.07 0.11 17 1 0.00 0.00 -0.01 0.03 -0.04 0.06 -0.06 0.07 -0.11 18 1 0.00 0.00 0.00 -0.05 0.32 0.03 0.08 -0.52 -0.05 19 1 0.00 0.00 0.01 0.03 -0.16 -0.43 0.02 -0.09 -0.26 20 1 0.00 0.00 0.01 -0.03 -0.15 0.43 -0.02 -0.10 0.27 21 1 0.00 0.00 0.00 0.05 0.32 -0.04 -0.08 -0.51 0.05 22 1 0.00 0.00 0.00 0.35 -0.13 -0.15 0.21 -0.07 -0.09 23 1 0.00 0.00 0.00 -0.35 -0.13 0.15 -0.20 -0.07 0.08 58 59 60 A A A Frequencies -- 2738.7338 2742.8002 2748.2170 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6277 4.7457 4.7802 IR Inten -- 39.2977 9.6938 204.9668 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 -0.01 0.01 -0.02 0.04 -0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 -0.07 0.13 -0.13 0.21 -0.42 0.43 6 1 -0.01 -0.01 -0.01 -0.06 -0.13 -0.13 -0.21 -0.42 -0.43 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 13 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 -0.03 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 16 1 0.00 0.00 0.00 0.06 0.08 0.11 0.02 0.02 0.03 17 1 0.00 0.00 0.00 0.06 -0.08 0.11 -0.02 0.02 -0.03 18 1 0.02 -0.16 -0.02 -0.09 0.63 0.07 0.04 -0.29 -0.03 19 1 -0.04 0.18 0.49 -0.01 0.04 0.12 0.00 -0.01 -0.04 20 1 -0.04 -0.17 0.49 -0.01 -0.04 0.12 0.00 -0.01 0.04 21 1 0.03 0.17 -0.02 -0.09 -0.63 0.07 -0.04 -0.28 0.03 22 1 0.39 -0.14 -0.16 0.08 -0.03 -0.04 0.02 -0.01 -0.01 23 1 0.39 0.14 -0.17 0.08 0.03 -0.04 -0.02 -0.01 0.01 61 62 63 A A A Frequencies -- 2754.8311 2758.5153 2769.1120 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0587 65.8272 57.1772 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 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 6 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 7 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 11 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.50 17 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.51 18 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 19 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 20 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 21 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 22 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.932241668.849011815.10732 X 0.99938 0.00002 0.03515 Y -0.00002 1.00000 0.00001 Z -0.03515 -0.00001 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09374 0.05190 0.04772 Rotational constants (GHZ): 1.95333 1.08143 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469023.2 (Joules/Mol) 112.09923 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 183.05 228.25 262.50 293.50 (Kelvin) 323.35 368.88 517.04 656.45 758.52 769.80 819.97 1000.92 1106.56 1119.62 1134.75 1185.67 1238.54 1240.46 1340.57 1360.45 1379.03 1395.62 1427.84 1435.05 1447.89 1491.69 1501.65 1509.84 1531.87 1570.63 1599.52 1641.20 1642.62 1679.63 1688.46 1712.64 1715.42 1728.58 1827.23 1837.25 1849.32 1852.27 1873.04 1878.21 1935.83 2006.32 2074.16 2240.67 2312.44 3817.36 3828.93 3849.47 3883.96 3937.96 3940.21 3940.42 3946.27 3954.07 3963.58 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.656 94.727 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.343 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525681D-66 -66.279278 -152.613678 Total V=0 0.776123D+16 15.889931 36.587917 Vib (Bot) 0.119074D-79 -79.924184 -184.032234 Vib (Bot) 1 0.267331D+01 0.427050 0.983318 Vib (Bot) 2 0.160348D+01 0.205063 0.472175 Vib (Bot) 3 0.127490D+01 0.105475 0.242865 Vib (Bot) 4 0.109994D+01 0.041369 0.095255 Vib (Bot) 5 0.975941D+00 -0.010576 -0.024353 Vib (Bot) 6 0.878374D+00 -0.056321 -0.129683 Vib (Bot) 7 0.758920D+00 -0.119804 -0.275859 Vib (Bot) 8 0.510257D+00 -0.292211 -0.672840 Vib (Bot) 9 0.373943D+00 -0.427194 -0.983651 Vib (Bot) 10 0.304144D+00 -0.516920 -1.190253 Vib (Bot) 11 0.297509D+00 -0.526500 -1.212311 Vib (Bot) 12 0.270079D+00 -0.568509 -1.309040 Vib (V=0) 0.175803D+03 2.245025 5.169361 Vib (V=0) 1 0.321967D+01 0.507811 1.169279 Vib (V=0) 2 0.217963D+01 0.338382 0.779153 Vib (V=0) 3 0.186944D+01 0.271711 0.625638 Vib (V=0) 4 0.170825D+01 0.232551 0.535469 Vib (V=0) 5 0.159657D+01 0.203187 0.467856 Vib (V=0) 6 0.151071D+01 0.179182 0.412582 Vib (V=0) 7 0.140882D+01 0.148856 0.342755 Vib (V=0) 8 0.121440D+01 0.084361 0.194247 Vib (V=0) 9 0.112437D+01 0.050908 0.117220 Vib (V=0) 10 0.108524D+01 0.035525 0.081799 Vib (V=0) 11 0.108182D+01 0.034154 0.078643 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598861D+06 5.777326 13.302785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000076 0.000000336 -0.000002951 2 6 0.000003467 -0.000017048 -0.000005113 3 6 0.000005233 0.000018121 -0.000001622 4 1 -0.000000202 -0.000000154 0.000000389 5 1 0.000001213 -0.000001383 -0.000000394 6 1 0.000009350 -0.000000714 -0.000001976 7 1 -0.000000236 0.000000035 0.000000218 8 8 -0.000005127 0.000000444 0.000002010 9 8 -0.000000978 0.000001301 -0.000001903 10 6 -0.000002679 0.000010095 -0.000010487 11 6 -0.000003644 -0.000013902 -0.000011039 12 6 -0.000002797 0.000002400 0.000017754 13 6 0.000001102 0.000001205 -0.000000064 14 6 0.000001089 0.000001071 0.000000817 15 6 0.000001179 -0.000002697 0.000012066 16 1 -0.000001763 0.000000790 0.000000427 17 1 -0.000000246 -0.000000214 -0.000000739 18 1 -0.000000331 0.000000491 0.000000207 19 1 -0.000004518 0.000000661 -0.000000993 20 1 -0.000000257 0.000000271 0.000000094 21 1 -0.000000357 -0.000000460 0.000001697 22 1 0.000000470 -0.000000550 0.000000833 23 1 0.000000108 -0.000000099 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018121 RMS 0.000005243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014307 RMS 0.000002494 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 --- -0.09657 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05696 0.05785 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10302 Eigenvalues --- 0.10383 0.10587 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27618 0.28278 0.31241 0.32359 Eigenvalues --- 0.32604 0.34189 0.34694 0.38083 0.42073 Eigenvalues --- 0.49366 0.51816 0.57761 Eigenvectors required to have negative eigenvalues: R11 R8 R5 R12 R15 1 -0.59103 -0.59092 0.15914 -0.15653 0.14130 R13 D8 D10 D29 D17 1 0.14126 -0.13942 0.13939 -0.11095 0.11094 Angle between quadratic step and forces= 76.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023399 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R2 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R3 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 R4 2.74591 0.00000 0.00000 -0.00002 -0.00002 2.74589 R5 2.64441 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R6 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R7 2.66724 0.00000 0.00000 0.00003 0.00003 2.66726 R8 4.04817 0.00001 0.00000 -0.00032 -0.00032 4.04785 R9 2.02813 0.00000 0.00000 -0.00001 -0.00001 2.02812 R10 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R11 4.04759 0.00001 0.00000 0.00026 0.00026 4.04785 R12 2.66063 0.00001 0.00000 0.00001 0.00001 2.66063 R13 2.62359 -0.00001 0.00000 0.00001 0.00001 2.62360 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62363 -0.00001 0.00000 -0.00003 -0.00003 2.62360 R16 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R17 2.85368 0.00000 0.00000 0.00000 0.00000 2.85367 R18 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R19 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R20 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R21 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R22 2.85367 0.00000 0.00000 0.00001 0.00001 2.85367 R23 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R24 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.89744 0.00000 0.00000 -0.00003 -0.00003 1.89741 A3 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A4 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A5 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A6 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A7 2.29960 0.00000 0.00000 -0.00007 -0.00007 2.29954 A8 1.90620 0.00000 0.00000 0.00000 0.00000 1.90620 A9 1.88249 0.00000 0.00000 0.00005 0.00005 1.88255 A10 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94733 A11 1.53293 0.00000 0.00000 0.00021 0.00021 1.53314 A12 1.77899 0.00000 0.00000 -0.00013 -0.00013 1.77887 A13 2.29949 0.00000 0.00000 0.00005 0.00005 2.29954 A14 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A15 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88255 A16 1.94737 0.00000 0.00000 -0.00004 -0.00004 1.94733 A17 1.53314 0.00000 0.00000 0.00000 0.00000 1.53314 A18 1.77883 0.00000 0.00000 0.00003 0.00003 1.77887 A19 1.86976 0.00000 0.00000 0.00001 0.00001 1.86977 A20 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A21 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A22 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A23 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A24 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A25 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A26 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A27 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A28 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A29 1.71225 0.00000 0.00000 0.00003 0.00003 1.71228 A30 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A31 2.09653 0.00000 0.00000 0.00002 0.00002 2.09655 A32 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A33 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A34 1.93890 0.00000 0.00000 0.00004 0.00004 1.93894 A35 1.87876 0.00000 0.00000 -0.00002 -0.00002 1.87874 A36 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A37 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A38 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A39 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96889 A40 1.92712 0.00000 0.00000 0.00001 0.00001 1.92713 A41 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A42 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A43 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A44 1.83854 0.00000 0.00000 0.00001 0.00001 1.83855 A45 1.70213 0.00000 0.00000 0.00014 0.00014 1.70227 A46 1.66226 0.00000 0.00000 0.00004 0.00004 1.66230 A47 1.71229 0.00000 0.00000 -0.00002 -0.00002 1.71228 A48 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A49 2.09657 0.00000 0.00000 -0.00002 -0.00002 2.09655 A50 2.01601 0.00000 0.00000 0.00001 0.00001 2.01603 D1 1.88880 0.00000 0.00000 0.00016 0.00016 1.88896 D2 -2.17566 0.00000 0.00000 0.00015 0.00015 -2.17551 D3 -0.15281 0.00000 0.00000 0.00015 0.00015 -0.15266 D4 -1.88899 0.00000 0.00000 0.00003 0.00003 -1.88896 D5 2.17549 0.00000 0.00000 0.00003 0.00003 2.17551 D6 0.15265 0.00000 0.00000 0.00001 0.00001 0.15266 D7 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D8 2.55544 0.00000 0.00000 0.00007 0.00007 2.55551 D9 -1.80774 0.00000 0.00000 0.00009 0.00009 -1.80765 D10 -2.55579 0.00000 0.00000 0.00027 0.00027 -2.55551 D11 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D12 1.91973 0.00000 0.00000 0.00030 0.00030 1.92002 D13 1.80726 0.00000 0.00000 0.00039 0.00039 1.80765 D14 -1.92042 0.00000 0.00000 0.00040 0.00040 -1.92002 D15 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D16 -0.09633 0.00000 0.00000 -0.00018 -0.00018 -0.09651 D17 -2.77838 0.00000 0.00000 0.00000 0.00000 -2.77837 D18 1.89207 0.00000 0.00000 -0.00018 -0.00018 1.89190 D19 0.99970 0.00000 0.00000 -0.00037 -0.00037 0.99933 D20 -1.11644 0.00000 0.00000 -0.00034 -0.00034 -1.11678 D21 3.12930 0.00000 0.00000 -0.00036 -0.00036 3.12894 D22 -2.95397 0.00000 0.00000 -0.00034 -0.00034 -2.95431 D23 1.21307 0.00000 0.00000 -0.00031 -0.00031 1.21276 D24 -0.82437 0.00000 0.00000 -0.00033 -0.00033 -0.82470 D25 -1.00621 0.00000 0.00000 -0.00033 -0.00033 -1.00654 D26 -3.12235 0.00000 0.00000 -0.00030 -0.00030 -3.12265 D27 1.12339 0.00000 0.00000 -0.00032 -0.00032 1.12307 D28 0.09677 0.00000 0.00000 -0.00026 -0.00026 0.09651 D29 2.77860 0.00000 0.00000 -0.00023 -0.00023 2.77837 D30 -1.89167 0.00000 0.00000 -0.00023 -0.00023 -1.89190 D31 -0.99897 0.00000 0.00000 -0.00037 -0.00037 -0.99933 D32 1.11715 0.00000 0.00000 -0.00037 -0.00037 1.11678 D33 -3.12858 0.00000 0.00000 -0.00036 -0.00036 -3.12894 D34 2.95471 0.00000 0.00000 -0.00040 -0.00040 2.95431 D35 -1.21235 0.00000 0.00000 -0.00041 -0.00041 -1.21276 D36 0.82510 0.00000 0.00000 -0.00040 -0.00040 0.82470 D37 1.00690 0.00000 0.00000 -0.00036 -0.00036 1.00654 D38 3.12302 0.00000 0.00000 -0.00036 -0.00036 3.12265 D39 -1.12272 0.00000 0.00000 -0.00036 -0.00036 -1.12307 D40 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D41 2.95170 0.00000 0.00000 -0.00003 -0.00003 2.95167 D42 -2.95161 0.00000 0.00000 -0.00006 -0.00006 -2.95167 D43 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D44 -1.13627 0.00000 0.00000 0.00001 0.00001 -1.13626 D45 0.61825 0.00000 0.00000 0.00012 0.00012 0.61837 D46 -2.95058 0.00000 0.00000 -0.00005 -0.00005 -2.95063 D47 1.81389 0.00000 0.00000 0.00005 0.00005 1.81394 D48 -2.71478 0.00000 0.00000 0.00016 0.00016 -2.71462 D49 -0.00041 0.00000 0.00000 -0.00001 -0.00001 -0.00043 D50 1.13626 0.00000 0.00000 0.00000 0.00000 1.13626 D51 -0.61839 0.00000 0.00000 0.00003 0.00003 -0.61837 D52 2.95067 0.00000 0.00000 -0.00005 -0.00005 2.95063 D53 -1.81394 0.00000 0.00000 0.00000 0.00000 -1.81394 D54 2.71459 0.00000 0.00000 0.00003 0.00003 2.71462 D55 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00043 D56 -1.18884 0.00000 0.00000 -0.00001 -0.00001 -1.18885 D57 0.98578 0.00000 0.00000 0.00003 0.00003 0.98582 D58 2.99032 0.00000 0.00000 0.00002 0.00002 2.99033 D59 0.58855 0.00000 0.00000 -0.00013 -0.00013 0.58842 D60 2.76318 0.00000 0.00000 -0.00009 -0.00009 2.76308 D61 -1.51548 0.00000 0.00000 -0.00011 -0.00011 -1.51558 D62 -2.96164 0.00000 0.00000 -0.00006 -0.00006 -2.96170 D63 -0.78702 0.00000 0.00000 -0.00002 -0.00002 -0.78703 D64 1.21752 0.00000 0.00000 -0.00003 -0.00003 1.21749 D65 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D66 2.18088 0.00000 0.00000 0.00023 0.00023 2.18111 D67 -2.08855 0.00000 0.00000 0.00024 0.00024 -2.08831 D68 -2.18127 0.00000 0.00000 0.00016 0.00016 -2.18111 D69 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D70 2.01359 0.00000 0.00000 0.00018 0.00018 2.01377 D71 2.08812 0.00000 0.00000 0.00019 0.00019 2.08831 D72 -2.01397 0.00000 0.00000 0.00020 0.00020 -2.01377 D73 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D74 1.18890 0.00000 0.00000 -0.00005 -0.00005 1.18885 D75 -0.58820 0.00000 0.00000 -0.00022 -0.00022 -0.58842 D76 2.96174 0.00000 0.00000 -0.00005 -0.00005 2.96169 D77 -0.98576 0.00000 0.00000 -0.00006 -0.00006 -0.98582 D78 -2.76285 0.00000 0.00000 -0.00023 -0.00023 -2.76308 D79 0.78709 0.00000 0.00000 -0.00006 -0.00006 0.78703 D80 -2.99026 0.00000 0.00000 -0.00007 -0.00007 -2.99033 D81 1.51583 0.00000 0.00000 -0.00024 -0.00024 1.51558 D82 -1.21742 0.00000 0.00000 -0.00007 -0.00007 -1.21749 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001152 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-7.594776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0979 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0972 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4531 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4114 -DE/DX = 0.0 ! ! R8 R(2,15) 2.1422 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0732 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4115 -DE/DX = 0.0 ! ! R11 R(3,12) 2.1419 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4079 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3883 -DE/DX = 0.0 ! ! R14 R(10,16) 1.086 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3884 -DE/DX = 0.0 ! ! R16 R(11,17) 1.086 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5101 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0892 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R20 R(13,19) 1.1057 -DE/DX = 0.0 ! ! R21 R(13,23) 1.1113 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5101 -DE/DX = 0.0 ! ! R23 R(14,20) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,22) 1.1113 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0892 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.3557 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.7153 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.7127 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.0657 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0665 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4973 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.7576 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2172 -DE/DX = 0.0 ! ! A9 A(3,2,15) 107.8588 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.5752 -DE/DX = 0.0 ! ! A11 A(5,2,15) 87.8303 -DE/DX = 0.0 ! ! A12 A(9,2,15) 101.9288 -DE/DX = 0.0 ! ! A13 A(2,3,6) 131.7511 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.2166 -DE/DX = 0.0 ! ! A15 A(2,3,12) 107.8647 -DE/DX = 0.0 ! ! A16 A(6,3,8) 111.576 -DE/DX = 0.0 ! ! A17 A(6,3,12) 87.8426 -DE/DX = 0.0 ! ! A18 A(8,3,12) 101.9196 -DE/DX = 0.0 ! ! A19 A(1,8,3) 107.1295 -DE/DX = 0.0 ! ! A20 A(1,9,2) 107.1307 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.0436 -DE/DX = 0.0 ! ! A22 A(11,10,16) 120.1464 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.889 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.0433 -DE/DX = 0.0 ! ! A25 A(10,11,17) 120.1472 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.8888 -DE/DX = 0.0 ! ! A27 A(3,12,11) 97.5403 -DE/DX = 0.0 ! ! A28 A(3,12,13) 95.2402 -DE/DX = 0.0 ! ! A29 A(3,12,18) 98.1046 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.0051 -DE/DX = 0.0 ! ! A31 A(11,12,18) 120.1224 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.51 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8086 -DE/DX = 0.0 ! ! A34 A(12,13,19) 111.091 -DE/DX = 0.0 ! ! A35 A(12,13,23) 107.645 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.4163 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.2094 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3423 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.81 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.4159 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.209 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.0924 -DE/DX = 0.0 ! ! A43 A(15,14,22) 107.6443 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3408 -DE/DX = 0.0 ! ! A45 A(2,15,10) 97.5251 -DE/DX = 0.0 ! ! A46 A(2,15,14) 95.2405 -DE/DX = 0.0 ! ! A47 A(2,15,21) 98.107 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.0091 -DE/DX = 0.0 ! ! A49 A(10,15,21) 120.1248 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.5091 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 108.2202 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -124.6561 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -8.7554 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -108.2313 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 124.6462 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 8.7461 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.0037 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 146.4161 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) -103.5758 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) -146.4357 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0159 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) 109.9922 -DE/DX = 0.0 ! ! D13 D(15,2,3,6) 103.5482 -DE/DX = 0.0 ! ! D14 D(15,2,3,8) -110.0319 -DE/DX = 0.0 ! ! D15 D(15,2,3,12) -0.0239 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -5.5194 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) -159.1892 -DE/DX = 0.0 ! ! D18 D(15,2,9,1) 108.4079 -DE/DX = 0.0 ! ! D19 D(3,2,15,10) 57.2788 -DE/DX = 0.0 ! ! D20 D(3,2,15,14) -63.9674 -DE/DX = 0.0 ! ! D21 D(3,2,15,21) 179.2959 -DE/DX = 0.0 ! ! D22 D(5,2,15,10) -169.2501 -DE/DX = 0.0 ! ! D23 D(5,2,15,14) 69.5038 -DE/DX = 0.0 ! ! D24 D(5,2,15,21) -47.2329 -DE/DX = 0.0 ! ! D25 D(9,2,15,10) -57.6513 -DE/DX = 0.0 ! ! D26 D(9,2,15,14) -178.8974 -DE/DX = 0.0 ! ! D27 D(9,2,15,21) 64.3658 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 5.5446 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) 159.2023 -DE/DX = 0.0 ! ! D30 D(12,3,8,1) -108.3847 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) -57.2367 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) 64.0082 -DE/DX = 0.0 ! ! D33 D(2,3,12,18) -179.2545 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) 169.2926 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -69.4625 -DE/DX = 0.0 ! ! D36 D(6,3,12,18) 47.2748 -DE/DX = 0.0 ! ! D37 D(8,3,12,11) 57.6909 -DE/DX = 0.0 ! ! D38 D(8,3,12,13) 178.9357 -DE/DX = 0.0 ! ! D39 D(8,3,12,18) -64.327 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0014 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 169.1199 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -169.1148 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0036 -DE/DX = 0.0 ! ! D44 D(11,10,15,2) -65.1033 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 35.4229 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -169.0555 -DE/DX = 0.0 ! ! D47 D(16,10,15,2) 103.9284 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -155.5454 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -0.0238 -DE/DX = 0.0 ! ! D50 D(10,11,12,3) 65.1029 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -35.4314 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 169.0611 -DE/DX = 0.0 ! ! D53 D(17,11,12,3) -103.9312 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 155.5345 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 0.027 -DE/DX = 0.0 ! ! D56 D(3,12,13,14) -68.1156 -DE/DX = 0.0 ! ! D57 D(3,12,13,19) 56.4812 -DE/DX = 0.0 ! ! D58 D(3,12,13,23) 171.3325 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 33.7215 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 158.3183 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -86.8305 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -169.6895 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -45.0926 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 69.7586 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0124 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.9551 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -119.665 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.9773 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) -0.0098 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.3701 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 119.6405 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.3921 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) -0.0121 -DE/DX = 0.0 ! ! D74 D(13,14,15,2) 68.1187 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -33.7015 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 169.6953 -DE/DX = 0.0 ! ! D77 D(20,14,15,2) -56.4796 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -158.2998 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 45.0969 -DE/DX = 0.0 ! ! D80 D(22,14,15,2) -171.3294 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 86.8504 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:48:13 2016.