Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6496. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exe rcise2_transitionstate_berry_endo_opt_trial1_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine 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=1,25=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; --------------------------------------------------- exercise2_transitionstate_berry_endo_opt_trial1_pm6 --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.68111 0.85139 0. C -0.67897 -0.57935 -0.002 C -0.25124 -1.22777 -1.12893 C 0.81115 -0.63012 -2.01827 C 0.81068 0.91179 -2.01426 C -0.25475 1.5042 -1.125 H -1.19135 1.37613 0.80254 H -1.18747 -1.10808 0.7991 H -0.40652 -2.30023 -1.24625 H 1.79449 -0.99549 -1.64976 H 1.79259 1.2758 -1.64049 H -0.41287 2.57654 -1.23947 H 0.72778 -1.01215 -3.05265 H 0.73049 1.29919 -3.0469 C -1.90471 0.82778 -2.41345 C -1.90496 -0.55031 -2.41422 C -3.68183 0.13845 -1.12406 H -1.51602 1.57316 -3.07756 H -1.51645 -1.29568 -3.07844 H -4.72136 0.13834 -1.47513 H -3.53453 0.13885 -0.03615 O -3.0142 -1.02623 -1.68283 O -3.01468 1.3034 -1.68296 Add virtual bond connecting atoms C15 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms H18 and C6 Dist= 4.39D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.28D+00. Add virtual bond connecting atoms H19 and C3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3688 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3687 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5089 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2013 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3251 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5419 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1119 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1058 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5089 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1119 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1058 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.2 calculate D2E/DX2 analytically ! ! R18 R(6,18) 2.3255 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.2634 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3781 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0713 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4113 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0713 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4113 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0978 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4541 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.4541 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3793 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0021 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5471 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.3826 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.0139 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.529 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.1759 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.679 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.749 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 122.2857 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.2511 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 93.6069 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 84.2903 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 97.6396 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 78.6673 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 113.2245 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.2892 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.1856 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.1484 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.3578 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.2587 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 113.2254 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.1463 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 110.36 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 107.2713 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 111.1974 calculate D2E/DX2 analytically ! ! A27 A(11,5,14) 105.2629 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.1357 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.6863 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 95.8026 calculate D2E/DX2 analytically ! ! A31 A(1,6,18) 122.3633 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 115.2645 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 93.652 calculate D2E/DX2 analytically ! ! A34 A(5,6,18) 84.2483 calculate D2E/DX2 analytically ! ! A35 A(12,6,15) 97.5961 calculate D2E/DX2 analytically ! ! A36 A(12,6,18) 78.6951 calculate D2E/DX2 analytically ! ! A37 A(5,14,18) 97.2982 calculate D2E/DX2 analytically ! ! A38 A(6,15,16) 107.9342 calculate D2E/DX2 analytically ! ! A39 A(6,15,23) 100.5501 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 134.0656 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 109.7031 calculate D2E/DX2 analytically ! ! A42 A(18,15,23) 111.822 calculate D2E/DX2 analytically ! ! A43 A(3,16,15) 107.8963 calculate D2E/DX2 analytically ! ! A44 A(3,16,22) 100.6079 calculate D2E/DX2 analytically ! ! A45 A(15,16,19) 134.1096 calculate D2E/DX2 analytically ! ! A46 A(15,16,22) 109.6981 calculate D2E/DX2 analytically ! ! A47 A(19,16,22) 111.8214 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 116.3717 calculate D2E/DX2 analytically ! ! A49 A(20,17,22) 108.1776 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 108.166 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 108.6317 calculate D2E/DX2 analytically ! ! A52 A(21,17,23) 108.604 calculate D2E/DX2 analytically ! ! A53 A(22,17,23) 106.4585 calculate D2E/DX2 analytically ! ! A54 A(6,18,14) 56.4071 calculate D2E/DX2 analytically ! ! A55 A(14,18,15) 105.5152 calculate D2E/DX2 analytically ! ! A56 A(16,22,17) 106.8524 calculate D2E/DX2 analytically ! ! A57 A(15,23,17) 106.845 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.3624 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 168.3252 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0095 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -31.7694 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 168.4622 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 66.0579 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,18) 72.3657 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 160.1881 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.4198 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -101.9846 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,18) -95.6768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 31.722 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -168.4466 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) -66.0261 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) -72.4444 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -160.2506 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.4191 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) 102.0014 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) 95.5831 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -30.1169 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 90.3735 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -155.0285 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 169.0217 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -70.4879 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,13) 44.1101 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 68.8261 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) -170.6835 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,13) -56.0855 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) 94.4188 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) -145.0908 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,13) -30.4928 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,15) 57.7726 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,22) -57.115 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) -64.0751 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,22) -178.9627 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,15) 179.8391 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,22) 64.9515 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) -0.1716 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,11) 119.2337 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,14) -125.5475 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -119.6002 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) -0.1949 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,14) 115.0238 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,6) 125.1862 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,11) -115.4085 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,14) -0.1897 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 30.3774 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -168.8215 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,15) -68.6504 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,18) -94.212 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -90.0988 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 70.7023 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,15) 170.8734 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,18) 145.3117 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,1) 155.3021 calculate D2E/DX2 analytically ! ! D57 D(14,5,6,12) -43.8968 calculate D2E/DX2 analytically ! ! D58 D(14,5,6,15) 56.2743 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,18) 30.7126 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,18) 94.7568 calculate D2E/DX2 analytically ! ! D61 D(6,5,14,18) -31.7612 calculate D2E/DX2 analytically ! ! D62 D(11,5,14,18) -147.6046 calculate D2E/DX2 analytically ! ! D63 D(1,6,15,16) -57.5662 calculate D2E/DX2 analytically ! ! D64 D(1,6,15,23) 57.3149 calculate D2E/DX2 analytically ! ! D65 D(5,6,15,16) 64.2553 calculate D2E/DX2 analytically ! ! D66 D(5,6,15,23) 179.1363 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,16) -179.6432 calculate D2E/DX2 analytically ! ! D68 D(12,6,15,23) -64.7621 calculate D2E/DX2 analytically ! ! D69 D(1,6,18,14) -139.6824 calculate D2E/DX2 analytically ! ! D70 D(5,6,18,14) -16.218 calculate D2E/DX2 analytically ! ! D71 D(12,6,18,14) 101.013 calculate D2E/DX2 analytically ! ! D72 D(5,14,18,6) 22.4751 calculate D2E/DX2 analytically ! ! D73 D(5,14,18,15) -29.6886 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,3) -0.1191 calculate D2E/DX2 analytically ! ! D75 D(6,15,16,19) -97.6327 calculate D2E/DX2 analytically ! ! D76 D(6,15,16,22) 108.6092 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,3) 97.5459 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,19) 0.0323 calculate D2E/DX2 analytically ! ! D79 D(18,15,16,22) -153.7258 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,3) -108.8012 calculate D2E/DX2 analytically ! ! D81 D(23,15,16,19) 153.6852 calculate D2E/DX2 analytically ! ! D82 D(23,15,16,22) -0.0729 calculate D2E/DX2 analytically ! ! D83 D(16,15,18,14) -63.6878 calculate D2E/DX2 analytically ! ! D84 D(23,15,18,14) 143.0607 calculate D2E/DX2 analytically ! ! D85 D(6,15,23,17) -109.3812 calculate D2E/DX2 analytically ! ! D86 D(16,15,23,17) 4.1591 calculate D2E/DX2 analytically ! ! D87 D(18,15,23,17) 164.0682 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,17) 109.4791 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -4.0442 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,17) -164.0466 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,16) 122.489 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,16) -110.3479 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,16) 6.438 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,15) -122.5388 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,15) 110.3243 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,15) -6.48 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 -0.681115 0.851393 0.000000 2 6 0 -0.678975 -0.579355 -0.001998 3 6 0 -0.251243 -1.227770 -1.128930 4 6 0 0.811154 -0.630117 -2.018267 5 6 0 0.810684 0.911785 -2.014257 6 6 0 -0.254749 1.504196 -1.125003 7 1 0 -1.191355 1.376128 0.802535 8 1 0 -1.187475 -1.108077 0.799100 9 1 0 -0.406524 -2.300235 -1.246247 10 1 0 1.794492 -0.995487 -1.649759 11 1 0 1.792588 1.275800 -1.640490 12 1 0 -0.412871 2.576543 -1.239470 13 1 0 0.727775 -1.012149 -3.052649 14 1 0 0.730494 1.299185 -3.046897 15 6 0 -1.904708 0.827775 -2.413448 16 6 0 -1.904956 -0.550311 -2.414216 17 6 0 -3.681830 0.138454 -1.124059 18 1 0 -1.516021 1.573156 -3.077562 19 1 0 -1.516454 -1.295676 -3.078443 20 1 0 -4.721363 0.138344 -1.475133 21 1 0 -3.534532 0.138854 -0.036150 22 8 0 -3.014198 -1.026226 -1.682827 23 8 0 -3.014681 1.303395 -1.682960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430751 0.000000 3 C 2.404619 1.368712 0.000000 4 C 2.914642 2.507669 1.508906 0.000000 5 C 2.507258 2.914064 2.547389 1.541907 0.000000 6 C 1.368785 2.404640 2.731971 2.547423 1.508930 7 H 1.086165 2.175711 3.375597 3.998998 3.486846 8 H 2.175887 1.086222 2.146662 3.487194 3.998432 9 H 3.400190 2.140984 1.089980 2.206366 3.519731 10 H 3.501614 3.001053 2.123735 1.111866 2.176792 11 H 2.998422 3.497839 3.272125 2.176798 1.111910 12 H 2.141117 3.400271 3.809349 3.519578 2.206536 13 H 3.844012 3.387142 2.169254 1.105824 2.187842 14 H 3.387734 3.845377 3.320829 2.187874 1.105828 15 C 2.706006 3.049185 2.934144 3.107656 2.745863 16 C 3.048114 2.706043 2.201290 2.745979 3.110047 17 C 3.282694 3.285028 3.692630 4.645128 4.644693 18 H 3.269464 3.846173 3.638958 3.375242 2.642269 19 H 3.845063 3.267874 2.325074 2.642858 3.379489 20 H 4.359823 4.361894 4.687014 5.611976 5.611810 21 H 2.941259 2.944690 3.720459 4.837881 4.836448 22 O 3.435205 2.911726 2.825127 3.860407 4.300634 23 O 2.912420 3.438881 3.788184 4.299757 3.859603 6 7 8 9 10 6 C 0.000000 7 H 2.146866 0.000000 8 H 3.375814 2.484210 0.000000 9 H 3.809387 4.281251 2.492904 0.000000 10 H 3.274626 4.533606 3.860274 2.590301 0.000000 11 H 2.123554 3.857765 4.529376 4.216580 2.271307 12 H 1.089969 2.493355 4.281612 4.876787 4.219027 13 H 3.318609 4.924365 4.302715 2.491764 1.762459 14 H 2.169426 4.303202 4.925973 4.182221 2.889568 15 C 2.200000 3.339478 3.818692 3.659421 4.194232 16 C 2.933641 3.816789 3.339353 2.582960 3.803747 17 C 3.689192 3.383204 3.387357 4.085311 5.617142 18 H 2.325521 3.898638 4.724983 4.425817 4.426742 19 H 3.639658 4.722946 3.895993 2.366015 3.618510 20 H 4.683885 4.379593 4.383385 4.961541 6.616074 21 H 3.715742 2.779338 2.785885 4.147038 5.682338 22 O 3.785335 3.907824 3.082787 2.934905 4.808902 23 O 2.822917 3.083422 3.913375 4.469827 5.330488 11 12 13 14 15 11 H 0.000000 12 H 2.591679 0.000000 13 H 2.891839 4.179402 0.000000 14 H 1.762547 2.491128 2.311343 0.000000 15 C 3.803707 2.581083 3.274731 2.750959 0.000000 16 C 4.195851 3.658355 2.748120 3.281237 1.378086 17 C 5.615114 4.079668 4.948531 4.951081 2.301271 18 H 3.619460 2.366919 3.423309 2.263367 1.071316 19 H 4.430571 4.426488 2.262215 3.432648 2.258762 20 H 6.614583 4.956153 5.788376 5.791437 3.047835 21 H 5.678447 4.139453 5.347087 5.348029 2.963526 22 O 5.329757 4.465805 3.984843 4.614211 2.280810 23 O 4.807536 2.930359 4.609096 3.985810 1.411335 16 17 18 19 20 16 C 0.000000 17 C 2.301344 0.000000 18 H 2.258409 3.250426 0.000000 19 H 1.071308 3.250415 2.868832 0.000000 20 H 3.047666 1.097215 3.860140 3.859852 0.000000 21 H 2.964062 1.097836 3.921963 3.922507 1.865272 22 O 1.411327 1.454109 3.308566 2.064845 2.076962 23 O 2.280888 1.454148 2.064865 3.308659 2.076848 21 22 23 21 H 0.000000 22 O 2.083196 0.000000 23 O 2.082879 2.329621 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588235 -0.712856 1.442787 2 6 0 -0.590375 0.717892 1.440789 3 6 0 -1.018107 1.366307 0.313857 4 6 0 -2.080504 0.768654 -0.575480 5 6 0 -2.080034 -0.773248 -0.571470 6 6 0 -1.014601 -1.365659 0.317784 7 1 0 -0.077995 -1.237591 2.245322 8 1 0 -0.081875 1.246614 2.241887 9 1 0 -0.862826 2.438772 0.196540 10 1 0 -3.063842 1.134024 -0.206972 11 1 0 -3.061938 -1.137263 -0.197703 12 1 0 -0.856479 -2.438006 0.203317 13 1 0 -1.997125 1.150686 -1.609862 14 1 0 -1.999844 -1.160648 -1.604110 15 6 0 0.635358 -0.689238 -0.970661 16 6 0 0.635606 0.688848 -0.971429 17 6 0 2.412480 0.000083 0.318728 18 1 0 0.246671 -1.434619 -1.634775 19 1 0 0.247104 1.434213 -1.635656 20 1 0 3.452013 0.000193 -0.032346 21 1 0 2.265182 -0.000317 1.406637 22 8 0 1.744848 1.164763 -0.240040 23 8 0 1.745331 -1.164858 -0.240173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9505713 1.0792764 0.9899972 Standard basis: VSTO-6G (5D, 7F) 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 382.0435738201 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=911121. 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) = -0.860687192886E-02 A.U. after 17 cycles NFock= 16 Conv=0.84D-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=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.44D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.66D-04 Max=7.68D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.52D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.97D-05 Max=4.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.19D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.24D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.43D-07 Max=5.23D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=9.66D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.27D-08 Max=9.52D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.39D-09 Max=9.76D-09 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 -- -1.16766 -1.08728 -1.05801 -0.96544 -0.95409 Alpha occ. eigenvalues -- -0.94914 -0.87043 -0.80284 -0.79114 -0.76392 Alpha occ. eigenvalues -- -0.65928 -0.63373 -0.62285 -0.60041 -0.58298 Alpha occ. eigenvalues -- -0.56831 -0.55520 -0.53058 -0.50639 -0.49872 Alpha occ. eigenvalues -- -0.49243 -0.48474 -0.46346 -0.46265 -0.44431 Alpha occ. eigenvalues -- -0.43081 -0.42323 -0.39017 -0.31169 -0.30041 Alpha virt. eigenvalues -- 0.01776 0.02420 0.06103 0.08300 0.08721 Alpha virt. eigenvalues -- 0.11203 0.14361 0.14853 0.16305 0.17153 Alpha virt. eigenvalues -- 0.17247 0.18317 0.18438 0.18887 0.19173 Alpha virt. eigenvalues -- 0.20443 0.20845 0.20896 0.21236 0.21754 Alpha virt. eigenvalues -- 0.22040 0.22664 0.23050 0.23505 0.24076 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16766 -1.08728 -1.05801 -0.96544 -0.95409 1 1 C 1S 0.07710 0.31552 0.02400 -0.31568 -0.29268 2 1PX 0.00636 -0.04546 0.00249 -0.00049 -0.03214 3 1PY 0.01387 0.04987 -0.01710 -0.06756 -0.06182 4 1PZ -0.03261 -0.10786 -0.01342 -0.00144 0.00109 5 2 C 1S 0.07702 0.31554 -0.02416 -0.31537 -0.29332 6 1PX 0.00638 -0.04525 -0.00246 -0.00071 -0.03226 7 1PY -0.01400 -0.05029 -0.01700 0.06776 0.06129 8 1PZ -0.03253 -0.10773 0.01349 -0.00173 0.00114 9 3 C 1S 0.07689 0.34549 -0.04834 -0.08178 -0.03450 10 1PX 0.01874 -0.02897 -0.01472 -0.03183 -0.13200 11 1PY -0.02732 -0.10722 -0.00184 0.03804 0.01624 12 1PZ -0.00074 0.01346 0.00360 -0.13567 -0.13200 13 4 C 1S 0.05215 0.35895 -0.01762 0.12345 0.37724 14 1PX 0.01943 0.06087 -0.00835 -0.00733 -0.05498 15 1PY -0.00794 -0.05503 -0.01098 -0.02078 -0.07212 16 1PZ 0.00938 0.05389 -0.00333 -0.05386 -0.03705 17 5 C 1S 0.05216 0.35896 0.01755 0.12291 0.37771 18 1PX 0.01944 0.06091 0.00837 -0.00749 -0.05488 19 1PY 0.00799 0.05533 -0.01097 0.02082 0.07161 20 1PZ 0.00934 0.05357 0.00333 -0.05403 -0.03729 21 6 C 1S 0.07704 0.34549 0.04830 -0.08235 -0.03349 22 1PX 0.01874 -0.02933 0.01475 -0.03168 -0.13203 23 1PY 0.02737 0.10719 -0.00189 -0.03851 -0.01697 24 1PZ -0.00083 0.01321 -0.00365 -0.13555 -0.13168 25 7 H 1S 0.02562 0.09000 0.01162 -0.13204 -0.12574 26 8 H 1S 0.02556 0.09001 -0.01168 -0.13185 -0.12604 27 9 H 1S 0.02715 0.11106 -0.02666 -0.01227 -0.01142 28 10 H 1S 0.01685 0.13852 -0.00676 0.04648 0.17646 29 11 H 1S 0.01687 0.13859 0.00673 0.04614 0.17657 30 12 H 1S 0.02724 0.11105 0.02670 -0.01252 -0.01096 31 13 H 1S 0.02158 0.13701 -0.00997 0.08351 0.17197 32 14 H 1S 0.02155 0.13693 0.00996 0.08319 0.17230 33 15 C 1S 0.30250 0.08128 0.15910 0.37115 -0.22697 34 1PX 0.13574 -0.09660 0.11874 -0.00973 0.00364 35 1PY 0.07419 0.01693 -0.11591 0.08527 -0.05599 36 1PZ 0.09866 -0.00611 0.07826 -0.05756 0.00145 37 16 C 1S 0.30247 0.08117 -0.15910 0.37121 -0.22721 38 1PX 0.13567 -0.09660 -0.11863 -0.00982 0.00384 39 1PY -0.07415 -0.01698 -0.11594 -0.08529 0.05581 40 1PZ 0.09883 -0.00618 -0.07833 -0.05738 0.00136 41 17 C 1S 0.32504 -0.12336 0.00006 -0.34924 0.26381 42 1PX -0.15292 0.02531 0.00004 -0.02600 0.02732 43 1PY -0.00002 -0.00003 -0.24756 -0.00001 0.00011 44 1PZ -0.11652 0.03710 0.00002 -0.03148 -0.00304 45 18 H 1S 0.07461 0.05981 0.06797 0.16540 -0.07982 46 19 H 1S 0.07459 0.05977 -0.06798 0.16541 -0.08006 47 20 H 1S 0.09800 -0.04793 0.00003 -0.16054 0.12898 48 21 H 1S 0.10489 -0.03390 0.00007 -0.17260 0.10579 49 22 O 1S 0.46752 -0.14613 -0.62314 -0.06589 0.07415 50 1PX -0.06429 -0.03373 0.06026 -0.17239 0.13783 51 1PY -0.21102 0.05265 0.08836 0.04853 -0.04359 52 1PZ -0.02822 -0.00905 0.02980 -0.14568 0.08799 53 23 O 1S 0.46747 -0.14598 0.62315 -0.06581 0.07382 54 1PX -0.06444 -0.03373 -0.06036 -0.17240 0.13766 55 1PY 0.21098 -0.05263 0.08838 -0.04858 0.04356 56 1PZ -0.02812 -0.00907 -0.02967 -0.14564 0.08790 6 7 8 9 10 O O O O O Eigenvalues -- -0.94914 -0.87043 -0.80284 -0.79114 -0.76392 1 1 C 1S -0.23507 -0.03344 -0.17204 -0.24700 -0.20697 2 1PX 0.03530 0.01987 0.01335 -0.02632 -0.08252 3 1PY 0.16356 0.00030 0.11287 0.16045 -0.22567 4 1PZ 0.09741 -0.00167 0.01265 0.01319 -0.21219 5 2 C 1S 0.23488 -0.03383 0.17188 0.24685 -0.20691 6 1PX -0.03572 0.01979 -0.01375 0.02573 -0.08306 7 1PY 0.16325 -0.00049 0.11300 0.16045 0.22486 8 1PZ -0.09788 -0.00163 -0.01310 -0.01360 -0.21281 9 3 C 1S 0.45234 -0.02365 0.09432 0.03269 0.36090 10 1PX -0.01609 0.02593 0.00949 0.18756 0.01373 11 1PY 0.01380 -0.00333 -0.00922 -0.00413 0.14017 12 1PZ 0.02238 -0.02543 0.13916 0.21501 -0.03415 13 4 C 1S 0.24432 -0.05171 -0.05531 -0.35145 -0.14297 14 1PX 0.06251 0.02779 -0.00233 0.02816 0.16258 15 1PY 0.14460 0.00738 -0.02888 -0.19066 0.15496 16 1PZ 0.05338 -0.01824 0.03833 0.02779 0.11427 17 5 C 1S -0.24361 -0.05204 0.05509 0.35168 -0.14282 18 1PX -0.06296 0.02775 0.00246 -0.02826 0.16293 19 1PY 0.14442 -0.00728 -0.02907 -0.19063 -0.15434 20 1PZ -0.05389 -0.01813 -0.03815 -0.02680 0.11472 21 6 C 1S -0.45228 -0.02348 -0.09396 -0.03300 0.36101 22 1PX 0.01591 0.02608 -0.00948 -0.18792 0.01395 23 1PY 0.01377 0.00337 -0.00982 -0.00509 -0.14023 24 1PZ -0.02263 -0.02521 -0.13919 -0.21468 -0.03377 25 7 H 1S -0.10301 -0.00953 -0.10109 -0.15740 -0.14593 26 8 H 1S 0.10295 -0.00981 0.10100 0.15731 -0.14582 27 9 H 1S 0.21414 -0.01017 0.02495 0.01562 0.25148 28 10 H 1S 0.11440 -0.03837 -0.02139 -0.20031 -0.09693 29 11 H 1S -0.11401 -0.03852 0.02118 0.20039 -0.09675 30 12 H 1S -0.21411 -0.01012 -0.02466 -0.01588 0.25151 31 13 H 1S 0.11524 -0.00740 -0.05761 -0.20790 -0.08907 32 14 H 1S -0.11498 -0.00772 0.05748 0.20803 -0.08910 33 15 C 1S -0.07710 0.23710 0.32838 -0.11785 -0.03513 34 1PX 0.04880 -0.12814 0.01395 -0.01642 -0.05713 35 1PY 0.05651 0.21592 -0.23076 0.08247 -0.07673 36 1PZ -0.00120 -0.09901 -0.03813 -0.01026 0.02376 37 16 C 1S 0.07614 0.23710 -0.32837 0.11829 -0.03478 38 1PX -0.04878 -0.12810 -0.01404 0.01645 -0.05705 39 1PY 0.05668 -0.21597 -0.23081 0.08222 0.07702 40 1PZ 0.00103 -0.09893 0.03814 0.01001 0.02348 41 17 C 1S 0.00065 0.45546 0.00014 0.00024 0.04492 42 1PX 0.00010 0.09973 -0.00006 0.00017 0.02784 43 1PY -0.06609 0.00001 0.26640 -0.11544 -0.00014 44 1PZ -0.00004 0.08115 0.00001 -0.00011 0.01484 45 18 H 1S -0.07588 0.09159 0.25435 -0.06932 0.02583 46 19 H 1S 0.07560 0.09156 -0.25435 0.06949 0.02624 47 20 H 1S 0.00033 0.24186 0.00005 0.00021 0.03424 48 21 H 1S 0.00024 0.23974 0.00000 0.00001 0.01963 49 22 O 1S -0.09368 -0.36932 0.11242 -0.05318 0.03238 50 1PX -0.05099 0.10678 0.28429 -0.13149 0.01657 51 1PY 0.02159 -0.16950 -0.06016 0.02508 0.03365 52 1PZ -0.02204 0.08378 0.22140 -0.08199 0.03118 53 23 O 1S 0.09406 -0.36944 -0.11251 0.05279 0.03239 54 1PX 0.05169 0.10674 -0.28427 0.13166 0.01679 55 1PY 0.02186 0.16952 -0.06015 0.02540 -0.03359 56 1PZ 0.02239 0.08375 -0.22115 0.08176 0.03158 11 12 13 14 15 O O O O O Eigenvalues -- -0.65928 -0.63373 -0.62285 -0.60041 -0.58298 1 1 C 1S 0.05369 -0.00833 -0.04349 -0.21895 -0.01653 2 1PX 0.10878 0.15364 -0.03103 -0.05152 -0.07435 3 1PY -0.02609 -0.12035 0.16712 0.11669 -0.05023 4 1PZ 0.16148 0.12367 -0.17893 -0.14196 -0.02810 5 2 C 1S 0.05395 -0.00784 -0.04260 0.21928 -0.01511 6 1PX 0.10878 0.15314 -0.03049 0.05160 -0.07448 7 1PY 0.02700 0.12144 -0.16723 0.11721 0.05066 8 1PZ 0.16146 0.12342 -0.17818 0.14185 -0.02735 9 3 C 1S -0.03012 0.00967 -0.05317 -0.21646 -0.01679 10 1PX 0.06087 0.08028 0.03345 -0.03998 -0.05561 11 1PY 0.13802 0.18898 -0.25099 -0.17380 -0.00428 12 1PZ -0.05713 -0.03748 -0.06643 0.13923 0.11589 13 4 C 1S -0.00607 0.01664 -0.00604 0.17503 0.00445 14 1PX 0.00248 -0.06766 0.17446 -0.17701 -0.25377 15 1PY 0.06009 0.07442 -0.13639 0.06615 -0.01614 16 1PZ -0.16320 -0.13999 0.01411 -0.07767 0.24995 17 5 C 1S -0.00615 0.01656 -0.00659 -0.17501 0.00306 18 1PX 0.00257 -0.06744 0.17463 0.17924 -0.25197 19 1PY -0.06091 -0.07517 0.13679 0.06682 0.01782 20 1PZ -0.16282 -0.13982 0.01365 0.07415 0.25011 21 6 C 1S -0.02973 0.00984 -0.05259 0.21683 -0.01564 22 1PX 0.06092 0.08088 0.03284 0.04103 -0.05434 23 1PY -0.13827 -0.18917 0.25015 -0.17442 0.00309 24 1PZ -0.05707 -0.03754 -0.06789 -0.13938 0.11491 25 7 H 1S 0.14264 0.14276 -0.16517 -0.23306 -0.02688 26 8 H 1S 0.14282 0.14303 -0.16449 0.23341 -0.02549 27 9 H 1S 0.08842 0.13494 -0.17718 -0.24129 -0.02365 28 10 H 1S -0.02442 0.03467 -0.13329 0.18416 0.20907 29 11 H 1S -0.02478 0.03416 -0.13352 -0.18595 0.20757 30 12 H 1S 0.08877 0.13528 -0.17630 0.24176 -0.02188 31 13 H 1S 0.12082 0.10551 -0.03333 0.13656 -0.17841 32 14 H 1S 0.12070 0.10580 -0.03415 -0.13489 -0.17868 33 15 C 1S 0.06475 -0.02179 0.02556 0.04010 0.04725 34 1PX -0.12159 -0.00780 -0.16643 -0.11779 0.17429 35 1PY -0.26253 0.02186 -0.08737 -0.03030 -0.15647 36 1PZ -0.19158 0.19707 0.06477 -0.06186 0.04361 37 16 C 1S 0.06484 -0.02185 0.02528 -0.04087 0.04618 38 1PX -0.12148 -0.00769 -0.16603 0.11746 0.17600 39 1PY 0.26245 -0.02173 0.08731 -0.03158 0.15573 40 1PZ -0.19180 0.19707 0.06498 0.06234 0.04486 41 17 C 1S 0.09754 -0.00446 0.02947 -0.00040 0.12704 42 1PX 0.23940 -0.31397 -0.09452 0.00010 0.20122 43 1PY 0.00005 -0.00036 -0.00044 -0.16195 -0.00127 44 1PZ 0.12888 0.32094 0.34916 -0.00228 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1S 0.00412 0.00035 -0.03161 0.00427 -0.00064 54 1PX -0.00573 -0.00643 0.06126 -0.02022 -0.05150 55 1PY -0.01178 -0.00410 -0.00964 -0.00486 -0.00023 56 1PZ -0.01059 -0.00611 0.03876 -0.01282 0.06087 46 47 48 49 50 V V V V V Eigenvalues -- 0.20443 0.20845 0.20896 0.21236 0.21754 1 1 C 1S -0.13772 -0.04019 -0.08169 -0.19610 -0.14240 2 1PX 0.17390 -0.01442 0.04646 0.00380 -0.05091 3 1PY 0.09382 -0.07007 0.04155 -0.04010 0.07390 4 1PZ 0.35107 0.00407 0.10448 0.09798 -0.10237 5 2 C 1S -0.13689 0.03925 -0.08213 0.19550 -0.14795 6 1PX 0.17408 0.01445 0.04644 -0.00455 -0.05040 7 1PY -0.09274 -0.07042 -0.04005 -0.04060 -0.07442 8 1PZ 0.35130 -0.00413 0.10455 -0.09990 -0.09992 9 3 C 1S 0.31772 -0.00351 0.07180 -0.14372 -0.17001 10 1PX 0.02289 -0.01033 -0.02102 -0.08282 -0.05733 11 1PY -0.17871 0.01006 -0.16247 0.02007 -0.26737 12 1PZ 0.21743 0.03143 0.06529 -0.05942 0.05354 13 4 C 1S -0.06352 0.07282 -0.13942 0.06055 -0.16944 14 1PX -0.00927 0.08739 0.06382 0.21209 0.10422 15 1PY -0.03142 0.01256 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1PY -0.10890 0.35800 0.24781 -0.13848 -0.09903 36 1PZ -0.06822 0.24592 0.13803 -0.12153 -0.05089 37 16 C 1S 0.11446 0.06680 -0.26707 -0.03527 0.09744 38 1PX -0.01751 -0.14093 0.07622 0.05124 -0.02088 39 1PY 0.11025 0.35426 -0.25339 -0.13737 0.09911 40 1PZ -0.06877 -0.24412 0.14147 0.12100 -0.05116 41 17 C 1S -0.03934 0.00058 0.06687 -0.00007 -0.01333 42 1PX 0.00984 -0.00004 -0.01600 -0.00004 0.00352 43 1PY -0.00011 -0.05688 0.00043 0.02025 0.00002 44 1PZ -0.00568 -0.00016 -0.02647 0.00024 0.03074 45 18 H 1S -0.18806 0.43646 0.43882 -0.19700 -0.17357 46 19 H 1S -0.18926 -0.43007 0.44497 0.19517 -0.17357 47 20 H 1S 0.01323 -0.00033 -0.03168 0.00013 0.01144 48 21 H 1S 0.03169 -0.00025 -0.02057 -0.00020 -0.02460 49 22 O 1S -0.00015 0.02439 -0.00320 -0.01082 -0.00037 50 1PX 0.02376 -0.00665 -0.05740 0.00709 0.02622 51 1PY -0.01778 -0.05904 0.04635 0.02282 -0.01737 52 1PZ 0.02818 0.01735 -0.04735 -0.00828 0.01584 53 23 O 1S -0.00021 -0.02440 -0.00287 0.01083 -0.00037 54 1PX 0.02375 0.00579 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17 5 C 1S -0.20207 0.28185 0.32103 -0.14366 0.16114 18 1PX 0.17315 -0.10753 -0.14872 0.07818 -0.01698 19 1PY 0.02370 -0.18248 -0.08392 -0.07622 -0.09448 20 1PZ -0.13405 -0.08036 -0.13505 0.02012 -0.03460 21 6 C 1S 0.28891 -0.16394 0.08418 -0.21202 0.12974 22 1PX 0.04300 0.03185 0.08994 -0.04462 0.12754 23 1PY -0.00350 0.24094 0.10803 0.30356 -0.05850 24 1PZ 0.16780 0.07958 0.17046 0.01235 0.19428 25 7 H 1S 0.18378 -0.11536 0.15341 0.20357 0.39850 26 8 H 1S -0.18119 -0.11488 -0.15306 -0.20385 0.40055 27 9 H 1S 0.21659 0.32731 -0.03803 -0.38542 -0.13106 28 10 H 1S -0.31922 -0.26437 0.28911 -0.11552 -0.11134 29 11 H 1S 0.32118 -0.26447 -0.28904 0.11597 -0.11097 30 12 H 1S -0.21183 0.32755 0.03846 0.38631 -0.12985 31 13 H 1S -0.01453 -0.26823 0.30866 -0.07146 -0.13115 32 14 H 1S 0.01556 -0.26847 -0.30902 0.07165 -0.13113 33 15 C 1S -0.01261 -0.02599 -0.02343 0.00523 -0.02424 34 1PX 0.02755 -0.00258 0.01537 -0.01440 0.00293 35 1PY 0.02986 0.02451 0.04748 -0.02985 0.02292 36 1PZ 0.01516 0.01205 0.03205 -0.00728 0.00612 37 16 C 1S 0.01348 -0.02590 0.02351 -0.00523 -0.02422 38 1PX -0.02776 -0.00260 -0.01532 0.01438 0.00295 39 1PY 0.03074 -0.02452 0.04758 -0.02984 -0.02305 40 1PZ -0.01568 0.01191 -0.03207 0.00732 0.00618 41 17 C 1S 0.00002 0.00013 0.00002 0.00003 0.01501 42 1PX -0.00001 0.00009 -0.00001 -0.00001 -0.00237 43 1PY -0.00544 0.00002 -0.00798 0.00791 -0.00001 44 1PZ 0.00024 -0.00421 0.00007 0.00007 0.01480 45 18 H 1S 0.04486 0.04849 0.08041 -0.03795 0.04408 46 19 H 1S -0.04643 0.04835 -0.08056 0.03796 0.04417 47 20 H 1S 0.00005 -0.00049 0.00001 0.00001 -0.00205 48 21 H 1S -0.00029 0.00643 -0.00010 -0.00011 -0.03007 49 22 O 1S 0.00313 0.00121 0.00205 -0.00054 0.00128 50 1PX 0.00095 -0.00573 0.00272 -0.00565 -0.00565 51 1PY -0.00646 -0.00033 -0.00455 0.00606 0.00168 52 1PZ -0.00135 -0.00645 0.00571 0.00055 -0.00719 53 23 O 1S -0.00312 0.00120 -0.00206 0.00054 0.00128 54 1PX -0.00072 -0.00569 -0.00266 0.00567 -0.00565 55 1PY -0.00631 0.00035 -0.00455 0.00608 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0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 C 1S 1.12657 42 1PX 0.00000 0.96385 43 1PY 0.00000 0.00000 0.68930 44 1PZ 0.00000 0.00000 0.00000 1.00760 45 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.81903 46 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 22 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 19 H 1S 0.81900 47 20 H 1S 0.00000 0.87260 48 21 H 1S 0.00000 0.00000 0.87366 49 22 O 1S 0.00000 0.00000 0.00000 1.85815 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45798 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.39762 52 1PZ 0.00000 1.70761 53 23 O 1S 0.00000 0.00000 1.85817 54 1PX 0.00000 0.00000 0.00000 1.45762 55 1PY 0.00000 0.00000 0.00000 0.00000 1.39765 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.70804 Gross orbital populations: 1 1 1 C 1S 1.10366 2 1PX 1.05181 3 1PY 0.99665 4 1PZ 1.01968 5 2 C 1S 1.10366 6 1PX 1.05138 7 1PY 0.99682 8 1PZ 1.01945 9 3 C 1S 1.11839 10 1PX 0.96594 11 1PY 1.05021 12 1PZ 0.97035 13 4 C 1S 1.08582 14 1PX 1.07974 15 1PY 1.00030 16 1PZ 1.09676 17 5 C 1S 1.08585 18 1PX 1.07946 19 1PY 1.00051 20 1PZ 1.09696 21 6 C 1S 1.11841 22 1PX 0.96568 23 1PY 1.05025 24 1PZ 0.97008 25 7 H 1S 0.85677 26 8 H 1S 0.85677 27 9 H 1S 0.86677 28 10 H 1S 0.85736 29 11 H 1S 0.85730 30 12 H 1S 0.86672 31 13 H 1S 0.87097 32 14 H 1S 0.87096 33 15 C 1S 1.12467 34 1PX 0.90281 35 1PY 0.97662 36 1PZ 0.99794 37 16 C 1S 1.12471 38 1PX 0.90281 39 1PY 0.97666 40 1PZ 0.99788 41 17 C 1S 1.12657 42 1PX 0.96385 43 1PY 0.68930 44 1PZ 1.00760 45 18 H 1S 0.81903 46 19 H 1S 0.81900 47 20 H 1S 0.87260 48 21 H 1S 0.87366 49 22 O 1S 1.85815 50 1PX 1.45798 51 1PY 1.39762 52 1PZ 1.70761 53 23 O 1S 1.85817 54 1PX 1.45762 55 1PY 1.39765 56 1PZ 1.70804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171793 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171300 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.104891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.262634 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.262770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104417 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856772 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856773 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866769 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857358 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857303 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866725 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870969 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870960 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.002043 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.002052 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.787321 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.819033 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.819000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872605 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873665 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.421362 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.421487 Mulliken charges: 1 1 C -0.171793 2 C -0.171300 3 C -0.104891 4 C -0.262634 5 C -0.262770 6 C -0.104417 7 H 0.143228 8 H 0.143227 9 H 0.133231 10 H 0.142642 11 H 0.142697 12 H 0.133275 13 H 0.129031 14 H 0.129040 15 C -0.002043 16 C -0.002052 17 C 0.212679 18 H 0.180967 19 H 0.181000 20 H 0.127395 21 H 0.126335 22 O -0.421362 23 O -0.421487 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028565 2 C -0.028073 3 C 0.028340 4 C 0.009040 5 C 0.008966 6 C 0.028858 15 C 0.178924 16 C 0.178949 17 C 0.466410 22 O -0.421362 23 O -0.421487 APT charges: 1 1 C -0.171793 2 C -0.171300 3 C -0.104891 4 C -0.262634 5 C -0.262770 6 C -0.104417 7 H 0.143228 8 H 0.143227 9 H 0.133231 10 H 0.142642 11 H 0.142697 12 H 0.133275 13 H 0.129031 14 H 0.129040 15 C -0.002043 16 C -0.002052 17 C 0.212679 18 H 0.180967 19 H 0.181000 20 H 0.127395 21 H 0.126335 22 O -0.421362 23 O -0.421487 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028565 2 C -0.028073 3 C 0.028340 4 C 0.009040 5 C 0.008966 6 C 0.028858 15 C 0.178924 16 C 0.178949 17 C 0.466410 22 O -0.421362 23 O -0.421487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1344 Y= -0.0011 Z= -0.8267 Tot= 1.4037 N-N= 3.820435738201D+02 E-N=-6.878216541443D+02 KE=-3.753820933175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167663 -1.025833 2 O -1.087279 -1.118662 3 O -1.058008 -0.868531 4 O -0.965439 -0.963053 5 O -0.954085 -0.975591 6 O -0.949136 -0.987218 7 O -0.870426 -0.802712 8 O -0.802837 -0.747709 9 O -0.791140 -0.808943 10 O -0.763919 -0.794195 11 O -0.659276 -0.634999 12 O -0.633725 -0.604584 13 O -0.622848 -0.606532 14 O -0.600408 -0.640718 15 O -0.582976 -0.549410 16 O -0.568308 -0.542164 17 O -0.555196 -0.510183 18 O -0.530581 -0.500531 19 O -0.506392 -0.530929 20 O -0.498715 -0.476194 21 O -0.492426 -0.499206 22 O -0.484740 -0.337282 23 O -0.463463 -0.418122 24 O -0.462650 -0.472798 25 O -0.444309 -0.398145 26 O -0.430806 -0.451201 27 O -0.423226 -0.446135 28 O -0.390168 -0.390599 29 O -0.311690 -0.374476 30 O -0.300411 -0.292452 31 V 0.017762 -0.303672 32 V 0.024197 -0.279375 33 V 0.061028 -0.189856 34 V 0.083003 -0.150546 35 V 0.087207 -0.259063 36 V 0.112025 -0.134239 37 V 0.143611 -0.214673 38 V 0.148528 -0.228412 39 V 0.163050 -0.121283 40 V 0.171527 -0.197013 41 V 0.172470 -0.222014 42 V 0.183165 -0.200372 43 V 0.184384 -0.270934 44 V 0.188869 -0.271802 45 V 0.191732 -0.245466 46 V 0.204429 -0.223691 47 V 0.208446 -0.236611 48 V 0.208957 -0.255266 49 V 0.212362 -0.251542 50 V 0.217535 -0.270418 51 V 0.220396 -0.265547 52 V 0.226635 -0.262344 53 V 0.230502 -0.257263 54 V 0.235050 -0.242443 55 V 0.240760 -0.243753 56 V 0.241654 -0.214895 Total kinetic energy from orbitals=-3.753820933175D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.717 -0.016 81.891 7.736 -0.012 64.904 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 0.000027567 -0.000055756 -0.000016965 2 6 0.000009440 0.000047134 -0.000034894 3 6 0.013718944 -0.005666306 0.010664804 4 6 -0.000016709 0.000071729 0.000039906 5 6 -0.000011455 -0.000058954 0.000020901 6 6 0.013707177 0.005637430 0.010725459 7 1 -0.000010039 0.000016453 0.000006067 8 1 0.000001763 0.000017205 0.000009909 9 1 -0.000005448 0.000017700 -0.000000294 10 1 0.000014256 -0.000007410 0.000000860 11 1 0.000009580 0.000006618 -0.000011997 12 1 -0.000003984 -0.000013479 0.000004127 13 1 0.000010167 -0.000014610 -0.000026050 14 1 0.000000883 0.000006019 -0.000009809 15 6 -0.013702699 -0.005573726 -0.010747017 16 6 -0.013718481 0.005558923 -0.010634290 17 6 -0.000035789 0.000051404 0.000056901 18 1 0.000008994 0.000019367 -0.000010975 19 1 -0.000000174 0.000005776 -0.000008719 20 1 0.000038209 -0.000009024 0.000004323 21 1 -0.000031392 -0.000035814 -0.000030103 22 8 -0.000006226 -0.000033301 -0.000011536 23 8 -0.000004585 0.000012622 0.000009393 ------------------------------------------------------------------- Cartesian Forces: Max 0.013718944 RMS 0.004399124 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012436560 RMS 0.001553813 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 --- -0.02879 0.00084 0.00299 0.00493 0.00503 Eigenvalues --- 0.00748 0.00899 0.00935 0.01162 0.01261 Eigenvalues --- 0.01490 0.01568 0.01794 0.01854 0.02169 Eigenvalues --- 0.02397 0.02540 0.02605 0.02732 0.02851 Eigenvalues --- 0.03461 0.04234 0.04816 0.04932 0.05145 Eigenvalues --- 0.05227 0.05656 0.05696 0.06519 0.06755 Eigenvalues --- 0.07117 0.07517 0.08541 0.08933 0.09906 Eigenvalues --- 0.10211 0.10395 0.10731 0.12573 0.19336 Eigenvalues --- 0.21246 0.22105 0.22817 0.23535 0.23935 Eigenvalues --- 0.24829 0.25118 0.25163 0.26316 0.26585 Eigenvalues --- 0.26861 0.27601 0.28142 0.29607 0.30624 Eigenvalues --- 0.32090 0.32475 0.35419 0.36142 0.42155 Eigenvalues --- 0.53263 0.53599 0.60878 Eigenvectors required to have negative eigenvalues: R8 R17 D81 D75 D79 1 0.50463 0.47660 0.22657 0.20384 -0.20003 R18 D77 D90 R9 D87 1 0.18169 -0.17547 -0.17319 0.15405 0.14958 RFO step: Lambda0=8.594984167D-03 Lambda=-2.55040664D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.02535589 RMS(Int)= 0.00161037 Iteration 2 RMS(Cart)= 0.00125192 RMS(Int)= 0.00095684 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00095684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70373 0.00130 0.00000 -0.04047 -0.04005 2.66368 R2 2.58663 0.00048 0.00000 0.03315 0.03325 2.61987 R3 2.05255 0.00002 0.00000 -0.00041 -0.00041 2.05214 R4 2.58649 0.00077 0.00000 0.03353 0.03382 2.62031 R5 2.05266 0.00000 0.00000 -0.00054 -0.00054 2.05212 R6 2.85142 0.00028 0.00000 0.00411 0.00438 2.85580 R7 2.05976 -0.00002 0.00000 -0.00074 -0.00074 2.05903 R8 4.15984 0.01244 0.00000 -0.15864 -0.15932 4.00051 R9 4.39375 0.00554 0.00000 0.04053 0.04116 4.43491 R10 2.91378 0.00066 0.00000 0.00154 0.00175 2.91553 R11 2.10112 0.00002 0.00000 -0.00149 -0.00149 2.09964 R12 2.08970 0.00003 0.00000 -0.00060 -0.00060 2.08910 R13 2.85147 -0.00061 0.00000 0.00369 0.00284 2.85431 R14 2.10121 0.00001 0.00000 -0.00169 -0.00169 2.09952 R15 2.08971 0.00013 0.00000 -0.00016 -0.00042 2.08929 R16 2.05974 -0.00001 0.00000 -0.00064 -0.00064 2.05910 R17 4.15740 0.01148 0.00000 -0.15286 -0.15451 4.00289 R18 4.39460 0.00546 0.00000 0.02704 0.02737 4.42197 R19 4.27714 0.00136 0.00000 0.09602 0.09671 4.37386 R20 2.60421 -0.00144 0.00000 0.03594 0.03614 2.64035 R21 2.02449 -0.00081 0.00000 0.00151 0.00239 2.02689 R22 2.66704 0.00023 0.00000 0.00132 0.00159 2.66862 R23 2.02448 -0.00141 0.00000 0.00163 0.00233 2.02681 R24 2.66702 0.00018 0.00000 0.00211 0.00240 2.66942 R25 2.07344 -0.00004 0.00000 0.00002 0.00002 2.07346 R26 2.07461 -0.00003 0.00000 0.00017 0.00017 2.07478 R27 2.74787 -0.00041 0.00000 -0.00284 -0.00347 2.74440 R28 2.74794 -0.00040 0.00000 -0.00262 -0.00331 2.74463 A1 2.06611 0.00007 0.00000 -0.00881 -0.00976 2.05634 A2 2.07698 -0.00002 0.00000 0.01962 0.02002 2.09700 A3 2.12140 -0.00003 0.00000 -0.01042 -0.00990 2.11150 A4 2.06617 0.00033 0.00000 -0.00886 -0.00961 2.05655 A5 2.07718 -0.00016 0.00000 0.01940 0.01977 2.09696 A6 2.12108 -0.00016 0.00000 -0.01023 -0.00990 2.11118 A7 2.11492 -0.00064 0.00000 -0.02294 -0.02534 2.08958 A8 2.10625 0.00039 0.00000 -0.01014 -0.01118 2.09506 A9 1.67114 0.00052 0.00000 0.04445 0.04589 1.71703 A10 2.13429 -0.00069 0.00000 0.04782 0.04696 2.18125 A11 2.01151 0.00030 0.00000 0.00422 0.00334 2.01485 A12 1.63375 -0.00046 0.00000 0.03229 0.03245 1.66620 A13 1.47114 0.00050 0.00000 0.02643 0.02774 1.49888 A14 1.70413 -0.00025 0.00000 0.00763 0.00702 1.71115 A15 1.37300 0.00023 0.00000 0.01127 0.01177 1.38477 A16 1.97614 0.00012 0.00000 -0.01024 -0.01129 1.96485 A17 1.87255 0.00005 0.00000 0.00572 0.00608 1.87863 A18 1.94055 -0.00012 0.00000 -0.00010 0.00015 1.94070 A19 1.90500 -0.00013 0.00000 0.00184 0.00203 1.90703 A20 1.92611 0.00006 0.00000 0.00190 0.00236 1.92847 A21 1.83711 0.00002 0.00000 0.00197 0.00178 1.83889 A22 1.97616 0.00074 0.00000 -0.01020 -0.01059 1.96556 A23 1.90496 -0.00019 0.00000 0.00200 0.00224 1.90720 A24 1.92615 0.00003 0.00000 0.00200 0.00226 1.92841 A25 1.87224 -0.00033 0.00000 0.00610 0.00605 1.87829 A26 1.94076 -0.00058 0.00000 -0.00183 -0.00203 1.93873 A27 1.83719 0.00029 0.00000 0.00315 0.00327 1.84046 A28 2.11422 -0.00042 0.00000 -0.02120 -0.02312 2.09110 A29 2.10637 0.00036 0.00000 -0.01033 -0.01142 2.09495 A30 1.67207 0.00072 0.00000 0.04334 0.04475 1.71682 A31 2.13564 -0.00022 0.00000 0.04756 0.04736 2.18300 A32 2.01174 0.00013 0.00000 0.00365 0.00275 2.01450 A33 1.63453 -0.00060 0.00000 0.02866 0.02861 1.66315 A34 1.47041 -0.00015 0.00000 0.02219 0.02236 1.49277 A35 1.70337 -0.00037 0.00000 0.00923 0.00855 1.71192 A36 1.37349 0.00028 0.00000 0.01238 0.01303 1.38652 A37 1.69817 0.00142 0.00000 -0.00440 -0.00464 1.69353 A38 1.88381 -0.00010 0.00000 0.00113 0.00122 1.88503 A39 1.75493 0.00119 0.00000 0.02638 0.02596 1.78089 A40 2.33989 0.00094 0.00000 -0.03410 -0.03796 2.30193 A41 1.91468 -0.00010 0.00000 -0.00785 -0.00831 1.90637 A42 1.95166 -0.00016 0.00000 -0.00689 -0.01086 1.94080 A43 1.88315 -0.00069 0.00000 0.00163 0.00074 1.88388 A44 1.75594 0.00150 0.00000 0.02610 0.02626 1.78219 A45 2.34065 0.00168 0.00000 -0.03529 -0.03865 2.30201 A46 1.91459 0.00007 0.00000 -0.00828 -0.00881 1.90579 A47 1.95165 -0.00080 0.00000 -0.00972 -0.01533 1.93633 A48 2.03107 -0.00001 0.00000 -0.00064 -0.00065 2.03042 A49 1.88806 0.00026 0.00000 -0.00128 -0.00117 1.88688 A50 1.88785 0.00032 0.00000 -0.00127 -0.00113 1.88673 A51 1.89598 -0.00010 0.00000 0.00121 0.00141 1.89739 A52 1.89550 -0.00008 0.00000 0.00148 0.00165 1.89715 A53 1.85805 -0.00043 0.00000 0.00059 -0.00010 1.85795 A54 0.98449 -0.00119 0.00000 -0.01465 -0.01497 0.96952 A55 1.84159 0.00173 0.00000 -0.06125 -0.06294 1.77865 A56 1.86493 0.00022 0.00000 0.00544 0.00594 1.87087 A57 1.86480 0.00029 0.00000 0.00547 0.00595 1.87075 D1 -0.00048 -0.00010 0.00000 0.00035 0.00009 -0.00039 D2 -2.93848 -0.00013 0.00000 -0.00009 -0.00010 -2.93858 D3 2.93783 -0.00001 0.00000 0.00116 0.00077 2.93860 D4 -0.00017 -0.00004 0.00000 0.00072 0.00058 0.00041 D5 -0.55448 0.00041 0.00000 -0.08438 -0.08382 -0.63830 D6 2.94022 0.00016 0.00000 0.00844 0.00785 2.94807 D7 1.15293 0.00006 0.00000 -0.02738 -0.02755 1.12538 D8 1.26302 -0.00032 0.00000 -0.03274 -0.03361 1.22941 D9 2.79581 0.00032 0.00000 -0.08886 -0.08815 2.70766 D10 0.00733 0.00007 0.00000 0.00395 0.00352 0.01085 D11 -1.77997 -0.00003 0.00000 -0.03187 -0.03188 -1.81185 D12 -1.66987 -0.00041 0.00000 -0.03723 -0.03794 -1.70781 D13 0.55365 -0.00028 0.00000 0.08729 0.08686 0.64051 D14 -2.93995 -0.00007 0.00000 -0.00913 -0.00850 -2.94845 D15 -1.15237 0.00006 0.00000 0.02555 0.02586 -1.12651 D16 -1.26439 0.00005 0.00000 0.03078 0.03104 -1.23336 D17 -2.79690 -0.00025 0.00000 0.09135 0.09068 -2.70622 D18 -0.00732 -0.00004 0.00000 -0.00506 -0.00468 -0.01200 D19 1.78026 0.00009 0.00000 0.02961 0.02968 1.80994 D20 1.66824 0.00008 0.00000 0.03485 0.03486 1.70309 D21 -0.52564 0.00028 0.00000 -0.08629 -0.08567 -0.61131 D22 1.57731 0.00022 0.00000 -0.08638 -0.08596 1.49135 D23 -2.70576 0.00020 0.00000 -0.08084 -0.08028 -2.78604 D24 2.94999 0.00004 0.00000 0.00758 0.00793 2.95791 D25 -1.23025 -0.00001 0.00000 0.00749 0.00764 -1.22261 D26 0.76987 -0.00003 0.00000 0.01303 0.01332 0.78318 D27 1.20124 0.00050 0.00000 -0.01741 -0.01666 1.18458 D28 -2.97899 0.00045 0.00000 -0.01750 -0.01695 -2.99594 D29 -0.97888 0.00043 0.00000 -0.01195 -0.01127 -0.99015 D30 1.64792 -0.00041 0.00000 -0.01783 -0.01883 1.62909 D31 -2.53231 -0.00046 0.00000 -0.01792 -0.01912 -2.55143 D32 -0.53220 -0.00048 0.00000 -0.01237 -0.01344 -0.54564 D33 1.00832 -0.00023 0.00000 -0.01103 -0.01112 0.99720 D34 -0.99685 -0.00073 0.00000 -0.01398 -0.01339 -1.01024 D35 -1.11832 0.00042 0.00000 0.00107 0.00073 -1.11759 D36 -3.12349 -0.00008 0.00000 -0.00188 -0.00154 -3.12503 D37 3.13878 0.00023 0.00000 -0.01008 -0.01005 3.12874 D38 1.13362 -0.00027 0.00000 -0.01303 -0.01232 1.12130 D39 -0.00299 0.00006 0.00000 0.00663 0.00662 0.00363 D40 2.08102 -0.00001 0.00000 0.00917 0.00900 2.09003 D41 -2.19122 0.00024 0.00000 0.01523 0.01552 -2.17570 D42 -2.08742 0.00000 0.00000 0.00470 0.00479 -2.08263 D43 -0.00340 -0.00007 0.00000 0.00724 0.00717 0.00377 D44 2.00754 0.00019 0.00000 0.01331 0.01369 2.02123 D45 2.18491 0.00003 0.00000 0.00021 0.00015 2.18506 D46 -2.01426 -0.00004 0.00000 0.00276 0.00253 -2.01173 D47 -0.00331 0.00022 0.00000 0.00882 0.00904 0.00573 D48 0.53019 -0.00028 0.00000 0.07594 0.07543 0.60562 D49 -2.94649 0.00000 0.00000 -0.01449 -0.01461 -2.96110 D50 -1.19817 -0.00069 0.00000 0.01042 0.00967 -1.18851 D51 -1.64431 0.00021 0.00000 0.01013 0.01097 -1.63334 D52 -1.57252 -0.00028 0.00000 0.07555 0.07505 -1.49747 D53 1.23399 0.00001 0.00000 -0.01488 -0.01499 1.21900 D54 2.98230 -0.00068 0.00000 0.01003 0.00929 2.99159 D55 2.53617 0.00021 0.00000 0.00974 0.01059 2.54675 D56 2.71053 -0.00013 0.00000 0.06927 0.06876 2.77929 D57 -0.76614 0.00015 0.00000 -0.02116 -0.02128 -0.78743 D58 0.98217 -0.00054 0.00000 0.00375 0.00299 0.98516 D59 0.53604 0.00036 0.00000 0.00346 0.00429 0.54033 D60 1.65382 -0.00049 0.00000 -0.00776 -0.00898 1.64483 D61 -0.55434 -0.00105 0.00000 0.00544 0.00465 -0.54969 D62 -2.57619 -0.00054 0.00000 -0.00263 -0.00334 -2.57953 D63 -1.00472 0.00051 0.00000 0.00964 0.01014 -0.99458 D64 1.00033 0.00089 0.00000 0.01302 0.01302 1.01336 D65 1.12147 0.00008 0.00000 -0.00132 -0.00043 1.12103 D66 3.12652 0.00046 0.00000 0.00206 0.00245 3.12897 D67 -3.13537 0.00005 0.00000 0.00881 0.00921 -3.12615 D68 -1.13031 0.00044 0.00000 0.01219 0.01210 -1.11821 D69 -2.43792 0.00029 0.00000 -0.00186 -0.00231 -2.44023 D70 -0.28306 -0.00040 0.00000 0.00182 0.00130 -0.28176 D71 1.76301 -0.00028 0.00000 -0.00319 -0.00431 1.75870 D72 0.39226 0.00052 0.00000 -0.00133 -0.00077 0.39149 D73 -0.51816 -0.00158 0.00000 0.07722 0.07688 -0.44128 D74 -0.00208 -0.00028 0.00000 0.00080 0.00052 -0.00156 D75 -1.70401 0.00354 0.00000 -0.12431 -0.12288 -1.82689 D76 1.89559 0.00115 0.00000 0.02800 0.02719 1.92278 D77 1.70250 -0.00339 0.00000 0.11159 0.11038 1.81287 D78 0.00056 0.00043 0.00000 -0.01352 -0.01302 -0.01246 D79 -2.68302 -0.00196 0.00000 0.13879 0.13705 -2.54597 D80 -1.89894 -0.00157 0.00000 -0.02668 -0.02629 -1.92523 D81 2.68231 0.00226 0.00000 -0.15179 -0.14968 2.53263 D82 -0.00127 -0.00014 0.00000 0.00052 0.00039 -0.00089 D83 -1.11156 0.00188 0.00000 -0.11653 -0.11276 -1.22432 D84 2.49688 0.00000 0.00000 0.02420 0.02559 2.52247 D85 -1.90906 -0.00057 0.00000 0.01004 0.01043 -1.89863 D86 0.07259 -0.00016 0.00000 0.02093 0.02102 0.09361 D87 2.86353 0.00155 0.00000 -0.09224 -0.09346 2.77007 D88 1.91077 0.00033 0.00000 -0.01060 -0.01165 1.89913 D89 -0.07058 0.00037 0.00000 -0.02176 -0.02163 -0.09221 D90 -2.86315 -0.00210 0.00000 0.10171 0.10209 -2.76106 D91 2.13784 -0.00022 0.00000 0.03242 0.03232 2.17015 D92 -1.92593 -0.00013 0.00000 0.03157 0.03166 -1.89427 D93 0.11236 -0.00049 0.00000 0.03422 0.03425 0.14661 D94 -2.13871 0.00017 0.00000 -0.03213 -0.03208 -2.17078 D95 1.92552 0.00003 0.00000 -0.03147 -0.03161 1.89391 D96 -0.11310 0.00041 0.00000 -0.03393 -0.03403 -0.14713 Item Value Threshold Converged? Maximum Force 0.012437 0.000450 NO RMS Force 0.001554 0.000300 NO Maximum Displacement 0.113318 0.001800 NO RMS Displacement 0.025845 0.001200 NO Predicted change in Energy= 3.777331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668388 0.840772 0.014922 2 6 0 -0.667547 -0.568782 0.012137 3 6 0 -0.290516 -1.213629 -1.156070 4 6 0 0.809945 -0.630586 -2.012133 5 6 0 0.806980 0.912244 -2.010837 6 6 0 -0.291695 1.490314 -1.150513 7 1 0 -1.131389 1.384297 0.833146 8 1 0 -1.130238 -1.116048 0.828026 9 1 0 -0.446775 -2.286789 -1.261515 10 1 0 1.778978 -0.995646 -1.609386 11 1 0 1.776004 1.280512 -1.611173 12 1 0 -0.449503 2.563668 -1.252025 13 1 0 0.758643 -1.016845 -3.046693 14 1 0 0.748258 1.300003 -3.044548 15 6 0 -1.877452 0.837125 -2.393757 16 6 0 -1.877660 -0.560087 -2.395206 17 6 0 -3.675723 0.138032 -1.131523 18 1 0 -1.551011 1.554010 -3.121731 19 1 0 -1.560568 -1.275585 -3.128595 20 1 0 -4.716319 0.138407 -1.479464 21 1 0 -3.525838 0.137657 -0.043878 22 8 0 -3.012167 -1.025049 -1.693686 23 8 0 -3.011872 1.301611 -1.692630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409557 0.000000 3 C 2.394698 1.386610 0.000000 4 C 2.908491 2.506885 1.511224 0.000000 5 C 2.507094 2.908623 2.540563 1.542833 0.000000 6 C 1.386378 2.394347 2.703950 2.540516 1.510434 7 H 1.085946 2.168806 3.378352 3.990507 3.473953 8 H 2.168776 1.085936 2.156685 3.473685 3.990729 9 H 3.385268 2.149995 1.089590 2.210380 3.516702 10 H 3.464161 2.965980 2.129746 1.111080 2.178528 11 H 2.968605 3.467847 3.270835 2.178609 1.111017 12 H 2.149753 3.384951 3.781860 3.516708 2.209468 13 H 3.854951 3.404588 2.171155 1.105505 2.190141 14 H 3.402667 3.852296 3.311155 2.190174 1.105606 15 C 2.695104 3.037889 2.873296 3.085760 2.712646 16 C 3.038661 2.694393 2.116980 2.715683 3.085902 17 C 3.294274 3.294946 3.645164 4.635458 4.633274 18 H 3.335614 3.886886 3.621119 3.402614 2.684413 19 H 3.893155 3.340846 2.346855 2.698489 3.411930 20 H 4.371756 4.372362 4.639001 5.604880 5.602501 21 H 2.943272 2.944830 3.678350 4.823198 4.821020 22 O 3.448757 2.935176 2.780644 3.855586 4.294132 23 O 2.935987 3.449705 3.744344 4.294386 3.851817 6 7 8 9 10 6 C 0.000000 7 H 2.156671 0.000000 8 H 3.378002 2.500350 0.000000 9 H 3.781915 4.281725 2.490770 0.000000 10 H 3.267759 4.483339 3.797237 2.596544 0.000000 11 H 2.128757 3.799790 4.487698 4.217659 2.276161 12 H 1.089631 2.490747 4.281393 4.850467 4.214564 13 H 3.314295 4.938709 4.311746 2.500530 1.762776 14 H 2.169122 4.310068 4.935877 4.179999 2.896908 15 C 2.118239 3.356919 3.840976 3.617685 4.164585 16 C 2.875533 3.841849 3.355139 2.512805 3.765399 17 C 3.644266 3.447714 3.448485 4.040144 5.591721 18 H 2.340007 3.980695 4.786109 4.408115 4.458336 19 H 3.629469 4.791091 3.983150 2.397719 3.679528 20 H 4.638228 4.444337 4.445014 4.915088 6.594835 21 H 3.676140 2.838427 2.840932 4.103804 5.645907 22 O 3.744737 3.965747 3.147852 2.891366 4.791976 23 O 2.780083 3.150015 3.967282 4.431952 5.313809 11 12 13 14 15 11 H 0.000000 12 H 2.593908 0.000000 13 H 2.893715 4.183363 0.000000 14 H 1.763861 2.498924 2.316872 0.000000 15 C 3.762548 2.514665 3.288241 2.744474 0.000000 16 C 4.165546 3.619992 2.753754 3.282839 1.397213 17 C 5.590766 4.038159 4.966410 4.957969 2.305590 18 H 3.664098 2.393435 3.456795 2.314545 1.072583 19 H 4.468659 4.415410 2.335037 3.459971 2.259191 20 H 6.593331 4.913181 5.810855 5.801759 3.063219 21 H 5.645535 4.099877 5.357850 5.350044 2.954381 22 O 5.314979 4.431839 4.006208 4.622931 2.290277 23 O 4.788616 2.890096 4.628770 3.995781 1.412174 16 17 18 19 20 16 C 0.000000 17 C 2.305926 0.000000 18 H 2.259192 3.237333 0.000000 19 H 1.072541 3.234268 2.829620 0.000000 20 H 3.063407 1.097225 3.836685 3.831158 0.000000 21 H 2.955009 1.097924 3.921629 3.921099 1.864981 22 O 1.412595 1.452271 3.290263 2.056421 2.074526 23 O 2.290408 1.452397 2.059162 3.287890 2.074518 21 22 23 21 H 0.000000 22 O 2.082693 0.000000 23 O 2.082627 2.326660 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606342 -0.703653 1.455280 2 6 0 -0.606496 0.705903 1.454059 3 6 0 -0.978661 1.352229 0.285108 4 6 0 -2.076055 0.770669 -0.575886 5 6 0 -2.073836 -0.772163 -0.576292 6 6 0 -0.978800 -1.351720 0.287664 7 1 0 -0.146795 -1.248309 2.274698 8 1 0 -0.146727 1.252040 2.272352 9 1 0 -0.821476 2.425429 0.181466 10 1 0 -3.046476 1.135751 -0.176514 11 1 0 -3.044587 -1.140405 -0.180819 12 1 0 -0.821113 -2.425036 0.185576 13 1 0 -2.020535 1.158050 -1.609807 14 1 0 -2.011271 -1.158804 -1.610197 15 6 0 0.612104 -0.697919 -0.948662 16 6 0 0.612989 0.699294 -0.948557 17 6 0 2.405777 -0.001098 0.321348 18 1 0 0.288160 -1.413838 -1.678699 19 1 0 0.299102 1.415758 -1.682381 20 1 0 3.447721 -0.001591 -0.022534 21 1 0 2.251653 -0.001857 1.408400 22 8 0 1.744975 1.162927 -0.242104 23 8 0 1.743559 -1.163732 -0.243635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585499 1.0864210 0.9987577 Standard basis: VSTO-6G (5D, 7F) 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 382.5720115691 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000512 0.001329 0.000244 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.622462184867E-02 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002741538 -0.008096296 0.005196880 2 6 -0.002818860 0.007941477 0.005190725 3 6 -0.000829225 -0.002166130 -0.007513995 4 6 0.000715278 0.000101204 0.000147785 5 6 0.001046977 -0.000211616 -0.000014367 6 6 -0.001071948 0.002400355 -0.007151761 7 1 0.000501552 -0.000021591 0.000336815 8 1 0.000503664 0.000023379 0.000341939 9 1 0.000264774 -0.000309390 0.000127476 10 1 0.000110574 0.000072340 -0.000089412 11 1 0.000199570 -0.000089711 -0.000183502 12 1 0.000240315 0.000332002 0.000161361 13 1 -0.000076518 0.000038706 0.000059826 14 1 0.000159813 -0.000064510 0.000001157 15 6 0.003023581 0.008364973 0.003096166 16 6 0.002889483 -0.008428670 0.003138988 17 6 -0.000007765 -0.000031026 0.000382553 18 1 -0.000442965 0.000094303 -0.001713834 19 1 0.000113673 -0.000055890 -0.001605271 20 1 0.000014077 0.000005629 -0.000007732 21 1 -0.000015253 -0.000007924 0.000009036 22 8 -0.000942122 -0.000112883 0.000106872 23 8 -0.000837137 0.000221270 -0.000017706 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428670 RMS 0.002708989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006758915 RMS 0.001017444 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05407 0.00084 0.00303 0.00493 0.00510 Eigenvalues --- 0.00814 0.00900 0.00960 0.01174 0.01347 Eigenvalues --- 0.01489 0.01565 0.01798 0.01857 0.02169 Eigenvalues --- 0.02422 0.02542 0.02612 0.02735 0.02853 Eigenvalues --- 0.03481 0.04253 0.04900 0.05001 0.05180 Eigenvalues --- 0.05212 0.05662 0.05728 0.06518 0.06747 Eigenvalues --- 0.07114 0.07516 0.08540 0.08932 0.09887 Eigenvalues --- 0.10202 0.10393 0.10714 0.12561 0.19310 Eigenvalues --- 0.21197 0.22087 0.22774 0.23528 0.23930 Eigenvalues --- 0.24814 0.25118 0.25162 0.26312 0.26581 Eigenvalues --- 0.26858 0.27598 0.28138 0.29600 0.30617 Eigenvalues --- 0.32078 0.32464 0.35363 0.35913 0.42110 Eigenvalues --- 0.53242 0.53575 0.60538 Eigenvectors required to have negative eigenvalues: R8 R17 D81 D75 D79 1 -0.51073 -0.48144 -0.21564 -0.19845 0.19316 D90 D77 R18 D87 R9 1 0.17826 0.17405 -0.16600 -0.15458 -0.14221 RFO step: Lambda0=7.575472430D-04 Lambda=-5.01476592D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805454 RMS(Int)= 0.00007110 Iteration 2 RMS(Cart)= 0.00006963 RMS(Int)= 0.00003984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66368 -0.00488 0.00000 -0.00287 -0.00280 2.66088 R2 2.61987 0.00676 0.00000 0.00218 0.00222 2.62209 R3 2.05214 0.00003 0.00000 0.00025 0.00025 2.05239 R4 2.62031 0.00674 0.00000 0.00197 0.00200 2.62231 R5 2.05212 0.00003 0.00000 0.00023 0.00023 2.05235 R6 2.85580 0.00083 0.00000 -0.00195 -0.00197 2.85383 R7 2.05903 0.00025 0.00000 -0.00058 -0.00058 2.05845 R8 4.00051 -0.00268 0.00000 0.05696 0.05696 4.05748 R9 4.43491 -0.00027 0.00000 0.02328 0.02324 4.45815 R10 2.91553 0.00062 0.00000 -0.00045 -0.00046 2.91508 R11 2.09964 0.00004 0.00000 0.00041 0.00041 2.10005 R12 2.08910 -0.00007 0.00000 0.00040 0.00040 2.08950 R13 2.85431 0.00108 0.00000 -0.00077 -0.00079 2.85351 R14 2.09952 0.00008 0.00000 0.00048 0.00048 2.10000 R15 2.08929 0.00011 0.00000 0.00017 0.00017 2.08946 R16 2.05910 0.00028 0.00000 -0.00070 -0.00070 2.05840 R17 4.00289 -0.00244 0.00000 0.05669 0.05668 4.05957 R18 4.42197 -0.00036 0.00000 0.03657 0.03655 4.45852 R19 4.37386 0.00036 0.00000 0.01523 0.01528 4.38913 R20 2.64035 0.00597 0.00000 0.00246 0.00244 2.64278 R21 2.02689 0.00097 0.00000 0.00108 0.00107 2.02795 R22 2.66862 0.00044 0.00000 -0.00163 -0.00162 2.66700 R23 2.02681 0.00110 0.00000 0.00127 0.00129 2.02810 R24 2.66942 0.00055 0.00000 -0.00216 -0.00215 2.66727 R25 2.07346 -0.00001 0.00000 -0.00013 -0.00013 2.07333 R26 2.07478 0.00001 0.00000 -0.00012 -0.00012 2.07466 R27 2.74440 0.00103 0.00000 0.00171 0.00168 2.74607 R28 2.74463 0.00106 0.00000 0.00155 0.00152 2.74615 A1 2.05634 0.00013 0.00000 0.00515 0.00506 2.06140 A2 2.09700 -0.00015 0.00000 -0.00076 -0.00076 2.09624 A3 2.11150 0.00010 0.00000 -0.00164 -0.00164 2.10985 A4 2.05655 0.00018 0.00000 0.00481 0.00470 2.06126 A5 2.09696 -0.00017 0.00000 -0.00066 -0.00066 2.09630 A6 2.11118 0.00007 0.00000 -0.00127 -0.00128 2.10990 A7 2.08958 -0.00029 0.00000 0.00631 0.00610 2.09568 A8 2.09506 -0.00002 0.00000 0.00192 0.00191 2.09697 A9 1.71703 -0.00013 0.00000 -0.01836 -0.01829 1.69874 A10 2.18125 0.00026 0.00000 -0.02025 -0.02022 2.16103 A11 2.01485 0.00024 0.00000 0.00085 0.00082 2.01566 A12 1.66620 0.00038 0.00000 -0.00535 -0.00531 1.66089 A13 1.49888 0.00004 0.00000 -0.00674 -0.00671 1.49217 A14 1.71115 -0.00006 0.00000 0.00318 0.00315 1.71430 A15 1.38477 -0.00002 0.00000 0.00706 0.00706 1.39184 A16 1.96485 0.00028 0.00000 0.00492 0.00484 1.96969 A17 1.87863 0.00011 0.00000 -0.00003 0.00000 1.87863 A18 1.94070 -0.00021 0.00000 -0.00216 -0.00214 1.93856 A19 1.90703 -0.00034 0.00000 -0.00099 -0.00099 1.90604 A20 1.92847 0.00009 0.00000 -0.00171 -0.00166 1.92681 A21 1.83889 0.00005 0.00000 -0.00035 -0.00036 1.83853 A22 1.96556 0.00001 0.00000 0.00406 0.00401 1.96958 A23 1.90720 -0.00028 0.00000 -0.00098 -0.00100 1.90620 A24 1.92841 0.00018 0.00000 -0.00175 -0.00171 1.92669 A25 1.87829 0.00023 0.00000 0.00050 0.00052 1.87881 A26 1.93873 -0.00015 0.00000 -0.00036 -0.00036 1.93837 A27 1.84046 0.00000 0.00000 -0.00182 -0.00182 1.83864 A28 2.09110 -0.00022 0.00000 0.00534 0.00514 2.09624 A29 2.09495 0.00002 0.00000 0.00210 0.00209 2.09704 A30 1.71682 -0.00017 0.00000 -0.01807 -0.01803 1.69880 A31 2.18300 0.00018 0.00000 -0.02202 -0.02194 2.16106 A32 2.01450 0.00013 0.00000 0.00103 0.00102 2.01551 A33 1.66315 0.00035 0.00000 -0.00322 -0.00320 1.65995 A34 1.49277 0.00006 0.00000 -0.00190 -0.00190 1.49088 A35 1.71192 0.00001 0.00000 0.00209 0.00207 1.71399 A36 1.38652 -0.00001 0.00000 0.00536 0.00533 1.39185 A37 1.69353 0.00000 0.00000 0.00626 0.00625 1.69978 A38 1.88503 -0.00029 0.00000 -0.00311 -0.00311 1.88192 A39 1.78089 0.00034 0.00000 -0.00181 -0.00180 1.77909 A40 2.30193 -0.00071 0.00000 -0.00055 -0.00062 2.30131 A41 1.90637 -0.00047 0.00000 0.00043 0.00042 1.90679 A42 1.94080 0.00082 0.00000 0.00776 0.00774 1.94854 A43 1.88388 -0.00030 0.00000 -0.00093 -0.00096 1.88292 A44 1.78219 0.00046 0.00000 -0.00314 -0.00313 1.77906 A45 2.30201 -0.00091 0.00000 -0.00131 -0.00148 2.30052 A46 1.90579 -0.00057 0.00000 0.00079 0.00077 1.90656 A47 1.93633 0.00099 0.00000 0.01229 0.01223 1.94856 A48 2.03042 0.00001 0.00000 0.00043 0.00043 2.03085 A49 1.88688 -0.00039 0.00000 -0.00085 -0.00084 1.88605 A50 1.88673 -0.00042 0.00000 -0.00076 -0.00074 1.88598 A51 1.89739 -0.00017 0.00000 0.00000 0.00000 1.89739 A52 1.89715 -0.00013 0.00000 0.00023 0.00023 1.89738 A53 1.85795 0.00122 0.00000 0.00102 0.00099 1.85895 A54 0.96952 0.00022 0.00000 -0.00652 -0.00650 0.96302 A55 1.77865 -0.00045 0.00000 0.00525 0.00530 1.78395 A56 1.87087 -0.00010 0.00000 -0.00152 -0.00149 1.86937 A57 1.87075 -0.00012 0.00000 -0.00146 -0.00143 1.86932 D1 -0.00039 -0.00001 0.00000 0.00031 0.00030 -0.00009 D2 -2.93858 -0.00043 0.00000 -0.01518 -0.01522 -2.95380 D3 2.93860 0.00041 0.00000 0.01516 0.01519 2.95379 D4 0.00041 -0.00002 0.00000 -0.00033 -0.00033 0.00008 D5 -0.63830 0.00011 0.00000 0.02622 0.02629 -0.61202 D6 2.94807 0.00027 0.00000 0.00439 0.00442 2.95249 D7 1.12538 0.00036 0.00000 0.01274 0.01275 1.13813 D8 1.22941 0.00014 0.00000 0.01036 0.01041 1.23982 D9 2.70766 -0.00028 0.00000 0.01112 0.01116 2.71881 D10 0.01085 -0.00012 0.00000 -0.01071 -0.01071 0.00014 D11 -1.81185 -0.00003 0.00000 -0.00236 -0.00238 -1.81422 D12 -1.70781 -0.00025 0.00000 -0.00473 -0.00472 -1.71253 D13 0.64051 -0.00014 0.00000 -0.02774 -0.02781 0.61271 D14 -2.94845 -0.00027 0.00000 -0.00458 -0.00460 -2.95305 D15 -1.12651 -0.00042 0.00000 -0.01186 -0.01187 -1.13838 D16 -1.23336 -0.00014 0.00000 -0.00706 -0.00713 -1.24048 D17 -2.70622 0.00026 0.00000 -0.01204 -0.01208 -2.71830 D18 -0.01200 0.00013 0.00000 0.01113 0.01113 -0.00087 D19 1.80994 -0.00003 0.00000 0.00384 0.00386 1.81380 D20 1.70309 0.00026 0.00000 0.00864 0.00860 1.71170 D21 -0.61131 0.00013 0.00000 0.02761 0.02766 -0.58365 D22 1.49135 -0.00004 0.00000 0.02938 0.02941 1.52076 D23 -2.78604 -0.00004 0.00000 0.02780 0.02784 -2.75820 D24 2.95791 0.00032 0.00000 0.00528 0.00529 2.96321 D25 -1.22261 0.00014 0.00000 0.00705 0.00704 -1.21557 D26 0.78318 0.00014 0.00000 0.00548 0.00548 0.78866 D27 1.18458 0.00014 0.00000 0.00425 0.00429 1.18886 D28 -2.99594 -0.00003 0.00000 0.00602 0.00604 -2.98991 D29 -0.99015 -0.00003 0.00000 0.00444 0.00447 -0.98568 D30 1.62909 0.00037 0.00000 0.00093 0.00093 1.63001 D31 -2.55143 0.00019 0.00000 0.00270 0.00268 -2.54876 D32 -0.54564 0.00019 0.00000 0.00113 0.00111 -0.54453 D33 0.99720 0.00002 0.00000 0.00318 0.00311 1.00031 D34 -1.01024 0.00056 0.00000 0.00409 0.00405 -1.00619 D35 -1.11759 0.00026 0.00000 0.00159 0.00152 -1.11607 D36 -3.12503 0.00080 0.00000 0.00250 0.00246 -3.12258 D37 3.12874 -0.00005 0.00000 0.00125 0.00123 3.12996 D38 1.12130 0.00049 0.00000 0.00217 0.00216 1.12346 D39 0.00363 0.00001 0.00000 -0.00230 -0.00230 0.00133 D40 2.09003 0.00013 0.00000 0.00025 0.00024 2.09026 D41 -2.17570 0.00006 0.00000 -0.00351 -0.00350 -2.17920 D42 -2.08263 -0.00007 0.00000 -0.00473 -0.00472 -2.08735 D43 0.00377 0.00004 0.00000 -0.00218 -0.00218 0.00159 D44 2.02123 -0.00002 0.00000 -0.00595 -0.00592 2.01531 D45 2.18506 0.00001 0.00000 -0.00278 -0.00278 2.18228 D46 -2.01173 0.00013 0.00000 -0.00022 -0.00024 -2.01197 D47 0.00573 0.00006 0.00000 -0.00399 -0.00398 0.00175 D48 0.60562 -0.00013 0.00000 -0.02400 -0.02405 0.58157 D49 -2.96110 -0.00030 0.00000 -0.00294 -0.00296 -2.96405 D50 -1.18851 -0.00009 0.00000 -0.00202 -0.00205 -1.19056 D51 -1.63334 -0.00030 0.00000 0.00192 0.00187 -1.63147 D52 -1.49747 0.00006 0.00000 -0.02560 -0.02562 -1.52309 D53 1.21900 -0.00012 0.00000 -0.00454 -0.00453 1.21447 D54 2.99159 0.00010 0.00000 -0.00362 -0.00362 2.98797 D55 2.54675 -0.00012 0.00000 0.00032 0.00030 2.54705 D56 2.77929 0.00000 0.00000 -0.02352 -0.02356 2.75573 D57 -0.78743 -0.00017 0.00000 -0.00246 -0.00247 -0.78989 D58 0.98516 0.00004 0.00000 -0.00154 -0.00156 0.98360 D59 0.54033 -0.00017 0.00000 0.00240 0.00236 0.54269 D60 1.64483 0.00031 0.00000 -0.00205 -0.00207 1.64277 D61 -0.54969 0.00028 0.00000 -0.00577 -0.00574 -0.55543 D62 -2.57953 0.00007 0.00000 -0.00515 -0.00515 -2.58468 D63 -0.99458 -0.00001 0.00000 -0.00478 -0.00472 -0.99930 D64 1.01336 -0.00049 0.00000 -0.00633 -0.00627 1.00709 D65 1.12103 -0.00019 0.00000 -0.00359 -0.00356 1.11747 D66 3.12897 -0.00068 0.00000 -0.00514 -0.00511 3.12386 D67 -3.12615 0.00002 0.00000 -0.00283 -0.00282 -3.12897 D68 -1.11821 -0.00047 0.00000 -0.00437 -0.00437 -1.12258 D69 -2.44023 0.00029 0.00000 0.00141 0.00138 -2.43885 D70 -0.28176 0.00012 0.00000 -0.00151 -0.00149 -0.28325 D71 1.75870 0.00024 0.00000 -0.00095 -0.00095 1.75775 D72 0.39149 -0.00003 0.00000 0.00227 0.00225 0.39374 D73 -0.44128 0.00088 0.00000 -0.00400 -0.00395 -0.44523 D74 -0.00156 -0.00001 0.00000 0.00099 0.00100 -0.00057 D75 -1.82689 -0.00049 0.00000 0.02497 0.02495 -1.80194 D76 1.92278 0.00010 0.00000 -0.00274 -0.00275 1.92003 D77 1.81287 0.00040 0.00000 -0.01377 -0.01376 1.79912 D78 -0.01246 -0.00008 0.00000 0.01021 0.01020 -0.00226 D79 -2.54597 0.00052 0.00000 -0.01750 -0.01750 -2.56347 D80 -1.92523 -0.00004 0.00000 0.00441 0.00441 -1.92082 D81 2.53263 -0.00052 0.00000 0.02839 0.02836 2.56099 D82 -0.00089 0.00007 0.00000 0.00068 0.00067 -0.00022 D83 -1.22432 -0.00025 0.00000 0.00793 0.00791 -1.21642 D84 2.52247 0.00053 0.00000 -0.00862 -0.00867 2.51380 D85 -1.89863 0.00038 0.00000 0.00622 0.00622 -1.89241 D86 0.09361 0.00003 0.00000 0.00201 0.00201 0.09562 D87 2.77007 -0.00078 0.00000 0.01369 0.01373 2.78380 D88 1.89913 -0.00049 0.00000 -0.00533 -0.00535 1.89378 D89 -0.09221 -0.00015 0.00000 -0.00309 -0.00307 -0.09528 D90 -2.76106 0.00091 0.00000 -0.02045 -0.02053 -2.78159 D91 2.17015 0.00025 0.00000 0.00355 0.00353 2.17369 D92 -1.89427 -0.00010 0.00000 0.00351 0.00351 -1.89076 D93 0.14661 0.00031 0.00000 0.00433 0.00430 0.15091 D94 -2.17078 -0.00023 0.00000 -0.00308 -0.00308 -2.17386 D95 1.89391 0.00013 0.00000 -0.00326 -0.00327 1.89065 D96 -0.14713 -0.00026 0.00000 -0.00392 -0.00391 -0.15104 Item Value Threshold Converged? Maximum Force 0.006759 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.034361 0.001800 NO RMS Displacement 0.008047 0.001200 NO Predicted change in Energy= 1.313011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677289 0.840316 0.011817 2 6 0 -0.676744 -0.567757 0.009500 3 6 0 -0.277725 -1.219337 -1.148882 4 6 0 0.814147 -0.630842 -2.010361 5 6 0 0.812881 0.911748 -2.008487 6 6 0 -0.278737 1.496132 -1.144193 7 1 0 -1.144047 1.383564 0.828265 8 1 0 -1.143118 -1.114097 0.824069 9 1 0 -0.428994 -2.293091 -1.252367 10 1 0 1.787161 -0.996142 -1.616937 11 1 0 1.785845 1.277844 -1.615753 12 1 0 -0.431320 2.569996 -1.244293 13 1 0 0.754363 -1.015017 -3.045466 14 1 0 0.750650 1.298212 -3.042573 15 6 0 -1.891253 0.838780 -2.402200 16 6 0 -1.890401 -0.559721 -2.403603 17 6 0 -3.678379 0.137368 -1.127763 18 1 0 -1.556113 1.555773 -3.126940 19 1 0 -1.555768 -1.274268 -3.131099 20 1 0 -4.721932 0.137076 -1.466513 21 1 0 -3.518471 0.136548 -0.041609 22 8 0 -3.019619 -1.026177 -1.696853 23 8 0 -3.020989 1.302700 -1.694889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408075 0.000000 3 C 2.397716 1.387668 0.000000 4 C 2.911682 2.511289 1.510184 0.000000 5 C 2.511441 2.912076 2.543593 1.542592 0.000000 6 C 1.387550 2.397719 2.715473 2.543357 1.510013 7 H 1.086080 2.167118 3.381526 3.993764 3.478411 8 H 2.167137 1.086056 2.156970 3.478278 3.994166 9 H 3.387927 2.151851 1.089284 2.209757 3.519228 10 H 3.478352 2.983226 2.129001 1.111298 2.177746 11 H 2.984533 3.480234 3.272949 2.177842 1.111271 12 H 2.151768 3.387879 3.793644 3.519007 2.209483 13 H 3.852125 3.403075 2.168866 1.105715 2.188875 14 H 3.402642 3.851550 3.313860 2.188776 1.105695 15 C 2.702071 3.044615 2.900021 3.103630 2.733620 16 C 3.044010 2.701128 2.147124 2.733912 3.103075 17 C 3.286232 3.286394 3.661358 4.642404 4.641849 18 H 3.337065 3.888434 3.639810 3.412647 2.697747 19 H 3.888587 3.336945 2.359151 2.699360 3.413125 20 H 4.363387 4.363365 4.657438 5.615482 5.614981 21 H 2.927534 2.928151 3.683329 4.820419 4.819767 22 O 3.448168 2.934426 2.802778 3.866825 4.305894 23 O 2.935911 3.449498 3.766204 4.306550 3.866491 6 7 8 9 10 6 C 0.000000 7 H 2.156855 0.000000 8 H 3.381495 2.497665 0.000000 9 H 3.793744 4.284638 2.492305 0.000000 10 H 3.271522 4.498222 3.815621 2.593517 0.000000 11 H 2.128971 3.816892 4.500326 4.217717 2.273987 12 H 1.089259 2.492208 4.284545 4.863094 4.216380 13 H 3.314816 4.935883 4.310864 2.499802 1.762874 14 H 2.168561 4.310516 4.935232 4.182566 2.893243 15 C 2.148232 3.360210 3.844769 3.642655 4.185011 16 C 2.900018 3.844264 3.359112 2.542760 3.785997 17 C 3.661157 3.435387 3.435602 4.059700 5.603237 18 H 2.359349 3.980339 4.786360 4.426982 4.468765 19 H 3.640566 4.786454 3.979861 2.416041 3.680383 20 H 4.657564 4.429560 4.429460 4.937700 6.608715 21 H 3.682395 2.819506 2.820605 4.112656 5.649281 22 O 3.765622 3.962429 3.143888 2.917871 4.807538 23 O 2.803681 3.145752 3.963894 4.454658 5.330015 11 12 13 14 15 11 H 0.000000 12 H 2.592963 0.000000 13 H 2.892273 4.183585 0.000000 14 H 1.762912 2.499659 2.313234 0.000000 15 C 3.785806 2.543474 3.293879 2.756956 0.000000 16 C 4.184750 3.642532 2.759358 3.291709 1.398501 17 C 5.603263 4.058897 4.965358 4.962898 2.304341 18 H 3.678262 2.416229 3.457440 2.322630 1.073147 19 H 4.469443 4.427503 2.326209 3.456161 2.260269 20 H 6.608690 4.937392 5.814655 5.812173 3.062783 21 H 5.649446 4.110793 5.348491 5.346086 2.951839 22 O 5.329875 4.453825 4.007720 4.629111 2.291023 23 O 4.807549 2.918126 4.631323 4.005188 1.411316 16 17 18 19 20 16 C 0.000000 17 C 2.304467 0.000000 18 H 2.260592 3.242313 0.000000 19 H 1.073223 3.242152 2.830043 0.000000 20 H 3.062880 1.097158 3.846054 3.845430 0.000000 21 H 2.952019 1.097862 3.922284 3.922696 1.865120 22 O 1.411457 1.453158 3.294460 2.064333 2.074629 23 O 2.291095 1.453201 2.064141 3.293985 2.074619 21 22 23 21 H 0.000000 22 O 2.083414 0.000000 23 O 2.083442 2.328879 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600678 -0.702489 1.452576 2 6 0 -0.600781 0.705586 1.451107 3 6 0 -0.994078 1.357987 0.291231 4 6 0 -2.082014 0.770349 -0.575794 5 6 0 -2.081231 -0.772242 -0.574845 6 6 0 -0.993920 -1.357484 0.294285 7 1 0 -0.137981 -1.246372 2.270910 8 1 0 -0.138124 1.251291 2.268218 9 1 0 -0.841988 2.431756 0.189116 10 1 0 -3.056779 1.135714 -0.186788 11 1 0 -3.056166 -1.138273 -0.186970 12 1 0 -0.841192 -2.431335 0.194264 13 1 0 -2.017183 1.155129 -1.610370 14 1 0 -2.014193 -1.158102 -1.608856 15 6 0 0.624771 -0.699874 -0.955630 16 6 0 0.624354 0.698627 -0.956193 17 6 0 2.406021 0.000217 0.327728 18 1 0 0.292866 -1.416326 -1.682391 19 1 0 0.293409 1.413716 -1.684843 20 1 0 3.451176 0.000391 -0.006048 21 1 0 2.240941 0.000433 1.413108 22 8 0 1.750336 1.164309 -0.243791 23 8 0 1.750982 -1.164570 -0.243226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528200 1.0800430 0.9929208 Standard basis: VSTO-6G (5D, 7F) 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 382.0512620137 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 0.000178 -0.000095 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.617039301983E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383017 0.001691933 -0.000598086 2 6 0.000397666 -0.001708274 -0.000651768 3 6 0.000985355 0.000047867 0.001555582 4 6 -0.000241406 0.000010940 -0.000009306 5 6 -0.000211943 -0.000082191 -0.000025758 6 6 0.000933323 0.000041209 0.001536036 7 1 -0.000115335 0.000005676 -0.000042251 8 1 -0.000116712 -0.000008756 -0.000041333 9 1 -0.000119022 0.000102483 -0.000093967 10 1 -0.000030069 -0.000008565 0.000029990 11 1 -0.000019602 0.000000644 0.000030259 12 1 -0.000119281 -0.000078827 -0.000075934 13 1 0.000021687 -0.000005582 -0.000008933 14 1 0.000051227 0.000020972 -0.000035664 15 6 -0.001135812 -0.001303700 -0.000970844 16 6 -0.001162248 0.001292023 -0.001037048 17 6 -0.000012897 0.000002763 0.000001028 18 1 0.000032084 0.000030278 0.000187824 19 1 0.000045124 -0.000039947 0.000228056 20 1 -0.000008700 -0.000000172 0.000013364 21 1 0.000014253 -0.000000557 -0.000012515 22 8 0.000216678 0.000028821 -0.000009712 23 8 0.000212614 -0.000039039 0.000030980 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708274 RMS 0.000563628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259908 RMS 0.000190023 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07097 0.00088 0.00304 0.00493 0.00517 Eigenvalues --- 0.00794 0.00901 0.01022 0.01176 0.01341 Eigenvalues --- 0.01489 0.01635 0.01798 0.01862 0.02169 Eigenvalues --- 0.02425 0.02553 0.02635 0.02735 0.02862 Eigenvalues --- 0.03501 0.04245 0.04898 0.05011 0.05200 Eigenvalues --- 0.05241 0.05680 0.05810 0.06519 0.06781 Eigenvalues --- 0.07120 0.07520 0.08541 0.08933 0.09894 Eigenvalues --- 0.10216 0.10392 0.10723 0.12566 0.19316 Eigenvalues --- 0.21221 0.22093 0.22794 0.23531 0.23931 Eigenvalues --- 0.24826 0.25118 0.25163 0.26316 0.26584 Eigenvalues --- 0.26859 0.27599 0.28138 0.29603 0.30618 Eigenvalues --- 0.32079 0.32470 0.35393 0.36044 0.42127 Eigenvalues --- 0.53252 0.53586 0.60602 Eigenvectors required to have negative eigenvalues: R8 R17 D81 D75 R18 1 0.51572 0.48641 0.20954 0.19291 0.18580 D79 D90 D77 R9 D87 1 -0.18128 -0.17729 -0.16213 0.15536 0.14830 RFO step: Lambda0=4.951333632D-05 Lambda=-1.65025889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217769 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66088 0.00126 0.00000 -0.00016 -0.00016 2.66072 R2 2.62209 -0.00083 0.00000 0.00127 0.00127 2.62336 R3 2.05239 0.00002 0.00000 -0.00010 -0.00010 2.05229 R4 2.62231 -0.00086 0.00000 0.00122 0.00122 2.62353 R5 2.05235 0.00002 0.00000 -0.00009 -0.00009 2.05225 R6 2.85383 -0.00019 0.00000 -0.00003 -0.00003 2.85381 R7 2.05845 -0.00008 0.00000 -0.00007 -0.00007 2.05838 R8 4.05748 0.00096 0.00000 -0.01109 -0.01109 4.04639 R9 4.45815 0.00029 0.00000 0.00026 0.00025 4.45840 R10 2.91508 -0.00003 0.00000 0.00000 0.00000 2.91508 R11 2.10005 -0.00001 0.00000 -0.00001 -0.00001 2.10004 R12 2.08950 0.00001 0.00000 -0.00008 -0.00008 2.08941 R13 2.85351 -0.00012 0.00000 0.00012 0.00012 2.85363 R14 2.10000 -0.00001 0.00000 0.00002 0.00002 2.10002 R15 2.08946 0.00003 0.00000 -0.00005 -0.00005 2.08941 R16 2.05840 -0.00005 0.00000 -0.00006 -0.00006 2.05834 R17 4.05957 0.00089 0.00000 -0.01092 -0.01093 4.04864 R18 4.45852 0.00034 0.00000 -0.00028 -0.00028 4.45824 R19 4.38913 0.00003 0.00000 0.00959 0.00959 4.39873 R20 2.64278 -0.00079 0.00000 0.00139 0.00138 2.64417 R21 2.02795 -0.00017 0.00000 0.00009 0.00009 2.02804 R22 2.66700 -0.00012 0.00000 0.00016 0.00016 2.66716 R23 2.02810 -0.00021 0.00000 0.00005 0.00005 2.02815 R24 2.66727 -0.00014 0.00000 0.00014 0.00014 2.66741 R25 2.07333 0.00000 0.00000 0.00000 0.00000 2.07333 R26 2.07466 -0.00001 0.00000 -0.00001 -0.00001 2.07465 R27 2.74607 -0.00011 0.00000 -0.00021 -0.00022 2.74585 R28 2.74615 -0.00012 0.00000 -0.00020 -0.00020 2.74595 A1 2.06140 -0.00008 0.00000 -0.00114 -0.00114 2.06026 A2 2.09624 0.00005 0.00000 0.00061 0.00061 2.09685 A3 2.10985 0.00002 0.00000 0.00010 0.00010 2.10995 A4 2.06126 -0.00007 0.00000 -0.00111 -0.00112 2.06014 A5 2.09630 0.00004 0.00000 0.00062 0.00062 2.09692 A6 2.10990 0.00001 0.00000 0.00007 0.00007 2.10998 A7 2.09568 0.00004 0.00000 -0.00144 -0.00145 2.09423 A8 2.09697 -0.00002 0.00000 -0.00042 -0.00042 2.09655 A9 1.69874 0.00006 0.00000 0.00407 0.00407 1.70281 A10 2.16103 -0.00005 0.00000 0.00416 0.00416 2.16518 A11 2.01566 0.00000 0.00000 0.00038 0.00038 2.01605 A12 1.66089 -0.00011 0.00000 0.00171 0.00171 1.66260 A13 1.49217 -0.00001 0.00000 0.00161 0.00162 1.49378 A14 1.71430 -0.00002 0.00000 -0.00229 -0.00229 1.71201 A15 1.39184 -0.00002 0.00000 -0.00219 -0.00219 1.38965 A16 1.96969 0.00005 0.00000 -0.00087 -0.00087 1.96882 A17 1.87863 -0.00005 0.00000 0.00001 0.00001 1.87864 A18 1.93856 0.00001 0.00000 0.00047 0.00047 1.93903 A19 1.90604 0.00004 0.00000 -0.00007 -0.00007 1.90598 A20 1.92681 -0.00005 0.00000 0.00043 0.00043 1.92724 A21 1.83853 0.00001 0.00000 0.00007 0.00007 1.83860 A22 1.96958 0.00006 0.00000 -0.00074 -0.00074 1.96883 A23 1.90620 0.00003 0.00000 -0.00015 -0.00015 1.90604 A24 1.92669 -0.00004 0.00000 0.00050 0.00050 1.92719 A25 1.87881 -0.00005 0.00000 -0.00005 -0.00005 1.87876 A26 1.93837 0.00000 0.00000 0.00050 0.00050 1.93886 A27 1.83864 0.00001 0.00000 -0.00002 -0.00002 1.83862 A28 2.09624 0.00002 0.00000 -0.00159 -0.00160 2.09464 A29 2.09704 -0.00001 0.00000 -0.00044 -0.00044 2.09660 A30 1.69880 0.00007 0.00000 0.00361 0.00362 1.70242 A31 2.16106 -0.00003 0.00000 0.00371 0.00371 2.16477 A32 2.01551 0.00003 0.00000 0.00049 0.00049 2.01600 A33 1.65995 -0.00012 0.00000 0.00186 0.00186 1.66181 A34 1.49088 -0.00003 0.00000 0.00209 0.00210 1.49297 A35 1.71399 -0.00003 0.00000 -0.00179 -0.00179 1.71220 A36 1.39185 0.00000 0.00000 -0.00198 -0.00198 1.38988 A37 1.69978 0.00005 0.00000 -0.00208 -0.00208 1.69771 A38 1.88192 0.00006 0.00000 0.00044 0.00044 1.88236 A39 1.77909 -0.00006 0.00000 -0.00039 -0.00039 1.77870 A40 2.30131 0.00014 0.00000 -0.00144 -0.00145 2.29986 A41 1.90679 0.00007 0.00000 -0.00046 -0.00046 1.90633 A42 1.94854 -0.00011 0.00000 -0.00112 -0.00113 1.94742 A43 1.88292 0.00003 0.00000 -0.00014 -0.00014 1.88278 A44 1.77906 -0.00006 0.00000 -0.00044 -0.00044 1.77862 A45 2.30052 0.00021 0.00000 -0.00111 -0.00112 2.29940 A46 1.90656 0.00009 0.00000 -0.00038 -0.00038 1.90618 A47 1.94856 -0.00016 0.00000 -0.00141 -0.00141 1.94715 A48 2.03085 0.00000 0.00000 -0.00007 -0.00007 2.03078 A49 1.88605 0.00007 0.00000 0.00008 0.00008 1.88613 A50 1.88598 0.00007 0.00000 0.00011 0.00011 1.88609 A51 1.89739 0.00001 0.00000 0.00004 0.00004 1.89743 A52 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A53 1.85895 -0.00017 0.00000 -0.00018 -0.00018 1.85877 A54 0.96302 -0.00007 0.00000 -0.00088 -0.00088 0.96214 A55 1.78395 0.00011 0.00000 -0.00453 -0.00454 1.77941 A56 1.86937 0.00001 0.00000 0.00038 0.00038 1.86975 A57 1.86932 0.00001 0.00000 0.00043 0.00043 1.86975 D1 -0.00009 0.00000 0.00000 -0.00002 -0.00002 -0.00011 D2 -2.95380 0.00007 0.00000 0.00247 0.00247 -2.95133 D3 2.95379 -0.00007 0.00000 -0.00254 -0.00254 2.95125 D4 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D5 -0.61202 0.00004 0.00000 -0.00632 -0.00632 -0.61834 D6 2.95249 -0.00005 0.00000 -0.00226 -0.00226 2.95022 D7 1.13813 -0.00006 0.00000 -0.00229 -0.00229 1.13584 D8 1.23982 -0.00002 0.00000 -0.00172 -0.00172 1.23810 D9 2.71881 0.00010 0.00000 -0.00384 -0.00384 2.71498 D10 0.00014 0.00001 0.00000 0.00022 0.00022 0.00035 D11 -1.81422 0.00000 0.00000 0.00019 0.00019 -1.81403 D12 -1.71253 0.00004 0.00000 0.00076 0.00076 -1.71177 D13 0.61271 -0.00002 0.00000 0.00634 0.00634 0.61904 D14 -2.95305 0.00007 0.00000 0.00245 0.00245 -2.95060 D15 -1.13838 0.00007 0.00000 0.00218 0.00218 -1.13621 D16 -1.24048 -0.00001 0.00000 0.00194 0.00194 -1.23855 D17 -2.71830 -0.00008 0.00000 0.00388 0.00388 -2.71442 D18 -0.00087 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D19 1.81380 0.00000 0.00000 -0.00028 -0.00028 1.81352 D20 1.71170 -0.00007 0.00000 -0.00052 -0.00052 1.71118 D21 -0.58365 -0.00002 0.00000 -0.00599 -0.00598 -0.58964 D22 1.52076 0.00002 0.00000 -0.00660 -0.00660 1.51416 D23 -2.75820 0.00001 0.00000 -0.00626 -0.00626 -2.76446 D24 2.96321 -0.00009 0.00000 -0.00211 -0.00211 2.96110 D25 -1.21557 -0.00006 0.00000 -0.00272 -0.00272 -1.21829 D26 0.78866 -0.00007 0.00000 -0.00238 -0.00238 0.78628 D27 1.18886 -0.00001 0.00000 -0.00047 -0.00047 1.18840 D28 -2.98991 0.00003 0.00000 -0.00108 -0.00108 -2.99099 D29 -0.98568 0.00002 0.00000 -0.00075 -0.00075 -0.98643 D30 1.63001 -0.00007 0.00000 -0.00039 -0.00040 1.62962 D31 -2.54876 -0.00003 0.00000 -0.00101 -0.00101 -2.54977 D32 -0.54453 -0.00004 0.00000 -0.00067 -0.00067 -0.54520 D33 1.00031 0.00005 0.00000 -0.00111 -0.00111 0.99921 D34 -1.00619 -0.00004 0.00000 -0.00043 -0.00043 -1.00662 D35 -1.11607 0.00001 0.00000 -0.00073 -0.00073 -1.11680 D36 -3.12258 -0.00007 0.00000 -0.00005 -0.00005 -3.12263 D37 3.12996 0.00004 0.00000 -0.00108 -0.00108 3.12889 D38 1.12346 -0.00005 0.00000 -0.00040 -0.00040 1.12306 D39 0.00133 -0.00001 0.00000 -0.00019 -0.00019 0.00114 D40 2.09026 -0.00002 0.00000 -0.00084 -0.00084 2.08943 D41 -2.17920 -0.00002 0.00000 -0.00067 -0.00067 -2.17987 D42 -2.08735 0.00001 0.00000 0.00040 0.00040 -2.08695 D43 0.00159 0.00000 0.00000 -0.00025 -0.00025 0.00134 D44 2.01531 0.00000 0.00000 -0.00009 -0.00008 2.01522 D45 2.18228 0.00001 0.00000 0.00011 0.00011 2.18239 D46 -2.01197 -0.00001 0.00000 -0.00053 -0.00053 -2.01250 D47 0.00175 0.00000 0.00000 -0.00037 -0.00037 0.00138 D48 0.58157 0.00001 0.00000 0.00623 0.00623 0.58780 D49 -2.96405 0.00009 0.00000 0.00217 0.00217 -2.96189 D50 -1.19056 0.00000 0.00000 0.00119 0.00118 -1.18937 D51 -1.63147 0.00006 0.00000 0.00091 0.00092 -1.63055 D52 -1.52309 -0.00002 0.00000 0.00692 0.00692 -1.51617 D53 1.21447 0.00005 0.00000 0.00286 0.00286 1.21733 D54 2.98797 -0.00003 0.00000 0.00187 0.00187 2.98984 D55 2.54705 0.00003 0.00000 0.00160 0.00160 2.54866 D56 2.75573 0.00000 0.00000 0.00672 0.00672 2.76245 D57 -0.78989 0.00008 0.00000 0.00265 0.00265 -0.78724 D58 0.98360 -0.00001 0.00000 0.00167 0.00167 0.98527 D59 0.54269 0.00005 0.00000 0.00140 0.00140 0.54409 D60 1.64277 -0.00005 0.00000 -0.00021 -0.00021 1.64256 D61 -0.55543 -0.00010 0.00000 0.00002 0.00002 -0.55542 D62 -2.58468 -0.00004 0.00000 -0.00015 -0.00015 -2.58483 D63 -0.99930 -0.00003 0.00000 0.00008 0.00009 -0.99922 D64 1.00709 0.00005 0.00000 -0.00043 -0.00043 1.00665 D65 1.11747 -0.00003 0.00000 -0.00051 -0.00050 1.11697 D66 3.12386 0.00005 0.00000 -0.00102 -0.00102 3.12284 D67 -3.12897 -0.00003 0.00000 0.00007 0.00007 -3.12889 D68 -1.12258 0.00005 0.00000 -0.00044 -0.00044 -1.12302 D69 -2.43885 -0.00002 0.00000 -0.00102 -0.00103 -2.43988 D70 -0.28325 -0.00004 0.00000 -0.00015 -0.00016 -0.28341 D71 1.75775 0.00000 0.00000 0.00020 0.00020 1.75795 D72 0.39374 0.00003 0.00000 0.00021 0.00021 0.39395 D73 -0.44523 -0.00023 0.00000 0.00392 0.00392 -0.44131 D74 -0.00057 -0.00001 0.00000 0.00060 0.00060 0.00003 D75 -1.80194 0.00022 0.00000 -0.00660 -0.00660 -1.80854 D76 1.92003 -0.00002 0.00000 -0.00016 -0.00016 1.91987 D77 1.79912 -0.00018 0.00000 0.00764 0.00764 1.80676 D78 -0.00226 0.00005 0.00000 0.00045 0.00045 -0.00181 D79 -2.56347 -0.00020 0.00000 0.00689 0.00689 -2.55658 D80 -1.92082 0.00000 0.00000 0.00105 0.00105 -1.91977 D81 2.56099 0.00023 0.00000 -0.00615 -0.00615 2.55484 D82 -0.00022 -0.00002 0.00000 0.00029 0.00029 0.00007 D83 -1.21642 0.00013 0.00000 -0.00639 -0.00638 -1.22280 D84 2.51380 -0.00010 0.00000 0.00017 0.00017 2.51397 D85 -1.89241 -0.00007 0.00000 0.00035 0.00035 -1.89206 D86 0.09562 -0.00001 0.00000 0.00049 0.00049 0.09611 D87 2.78380 0.00021 0.00000 -0.00485 -0.00485 2.77895 D88 1.89378 0.00008 0.00000 -0.00145 -0.00146 1.89232 D89 -0.09528 0.00003 0.00000 -0.00094 -0.00094 -0.09622 D90 -2.78159 -0.00027 0.00000 0.00408 0.00408 -2.77751 D91 2.17369 -0.00003 0.00000 0.00130 0.00130 2.17499 D92 -1.89076 0.00002 0.00000 0.00130 0.00130 -1.88947 D93 0.15091 -0.00006 0.00000 0.00122 0.00122 0.15214 D94 -2.17386 0.00002 0.00000 -0.00112 -0.00112 -2.17497 D95 1.89065 -0.00003 0.00000 -0.00110 -0.00110 1.88955 D96 -0.15104 0.00005 0.00000 -0.00106 -0.00106 -0.15210 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.010888 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy= 1.652254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676609 0.840668 0.012373 2 6 0 -0.676269 -0.567321 0.010141 3 6 0 -0.281091 -1.217962 -1.150858 4 6 0 0.813407 -0.630922 -2.009969 5 6 0 0.812479 0.911669 -2.008086 6 6 0 -0.281666 1.495279 -1.146362 7 1 0 -1.142236 1.384581 0.828951 8 1 0 -1.141637 -1.114099 0.824926 9 1 0 -0.434756 -2.291239 -1.255369 10 1 0 1.785162 -0.996371 -1.613590 11 1 0 1.784292 1.277386 -1.612134 12 1 0 -0.436174 2.568732 -1.247555 13 1 0 0.756393 -1.015510 -3.045028 14 1 0 0.753571 1.298664 -3.042139 15 6 0 -1.889056 0.839197 -2.401728 16 6 0 -1.888163 -0.560034 -2.403625 17 6 0 -3.675945 0.136826 -1.126864 18 1 0 -1.558297 1.555325 -3.129400 19 1 0 -1.557659 -1.273433 -3.134170 20 1 0 -4.719868 0.136728 -1.464474 21 1 0 -3.514924 0.135482 -0.040878 22 8 0 -3.017767 -1.026290 -1.697213 23 8 0 -3.019039 1.302254 -1.694078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407990 0.000000 3 C 2.397393 1.388315 0.000000 4 C 2.911286 2.510782 1.510170 0.000000 5 C 2.510912 2.911533 2.542845 1.542592 0.000000 6 C 1.388223 2.397400 2.713244 2.542780 1.510074 7 H 1.086025 2.167370 3.381485 3.993276 3.477548 8 H 2.167396 1.086006 2.157556 3.477397 3.993528 9 H 3.387404 2.152148 1.089248 2.209974 3.518636 10 H 3.475454 2.979803 2.128996 1.111295 2.177694 11 H 2.980902 3.476935 3.271902 2.177735 1.111282 12 H 2.152077 3.387370 3.791101 3.518595 2.209842 13 H 3.853127 3.404035 2.169157 1.105670 2.189157 14 H 3.403706 3.852630 3.313740 2.189122 1.105667 15 C 2.701465 3.044053 2.895191 3.101295 2.731025 16 C 3.044154 2.700927 2.141255 2.731020 3.100940 17 C 3.284703 3.284305 3.655278 4.639353 4.639276 18 H 3.340486 3.891056 3.638269 3.414349 2.700410 19 H 3.891838 3.340978 2.359286 2.701593 3.414717 20 H 4.361714 4.361292 4.651481 5.612840 5.612745 21 H 2.925091 2.924808 3.677165 4.816549 4.816513 22 O 3.448077 2.933994 2.797255 3.864198 4.303848 23 O 2.934624 3.447934 3.760709 4.304021 3.864155 6 7 8 9 10 6 C 0.000000 7 H 2.157474 0.000000 8 H 3.381476 2.498683 0.000000 9 H 3.791179 4.284457 2.492583 0.000000 10 H 3.270840 4.494952 3.811347 2.594810 0.000000 11 H 2.128991 3.812473 4.496612 4.217409 2.273757 12 H 1.089227 2.492512 4.284402 4.859978 4.216429 13 H 3.314597 4.936895 4.311471 2.499840 1.762881 14 H 2.168950 4.311241 4.936338 4.182352 2.893461 15 C 2.142449 3.360427 3.845166 3.637137 4.182146 16 C 2.895834 3.845449 3.359737 2.535341 3.782573 17 C 3.656077 3.435372 3.434679 4.051830 5.598636 18 H 2.359201 3.983817 4.789167 4.423844 4.470743 19 H 3.639410 4.789983 3.984081 2.413863 3.682849 20 H 4.652363 4.429038 4.428279 4.929598 6.604662 21 H 3.677648 2.818954 2.818433 4.105047 5.643175 22 O 3.761381 3.963763 3.144640 2.909857 4.803750 23 O 2.798296 3.145607 3.963431 4.447941 5.326397 11 12 13 14 15 11 H 0.000000 12 H 2.594410 0.000000 13 H 2.892600 4.183290 0.000000 14 H 1.762882 2.499819 2.314177 0.000000 15 C 3.782718 2.536586 3.294263 2.757664 0.000000 16 C 4.182044 3.637849 2.759081 3.292600 1.399233 17 C 5.599156 4.052758 4.965163 4.963744 2.304685 18 H 3.681337 2.414020 3.460360 2.327707 1.073195 19 H 4.471231 4.424848 2.330087 3.459181 2.260421 20 H 6.605073 4.930692 5.815086 5.813574 3.063560 21 H 5.643977 4.105542 5.347322 5.346083 2.951656 22 O 5.326718 4.448707 4.007618 4.630035 2.291369 23 O 4.804094 2.911106 4.631520 4.006228 1.411401 16 17 18 19 20 16 C 0.000000 17 C 2.304756 0.000000 18 H 2.260598 3.241408 0.000000 19 H 1.073250 3.241179 2.828762 0.000000 20 H 3.063664 1.097158 3.844467 3.843956 0.000000 21 H 2.951723 1.097859 3.922156 3.922293 1.865077 22 O 1.411531 1.453044 3.293319 2.063454 2.074590 23 O 2.291388 1.453093 2.063483 3.292972 2.074605 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083345 2.328546 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600824 -0.704047 1.452632 2 6 0 -0.600332 0.703943 1.452575 3 6 0 -0.989894 1.356608 0.290814 4 6 0 -2.080850 0.771540 -0.574128 5 6 0 -2.080830 -0.771052 -0.574625 6 6 0 -0.990920 -1.356636 0.291119 7 1 0 -0.139199 -1.249493 2.270459 8 1 0 -0.138323 1.249190 2.270293 9 1 0 -0.835134 2.429955 0.188654 10 1 0 -3.054168 1.136950 -0.181568 11 1 0 -3.054631 -1.136806 -0.183622 12 1 0 -0.836584 -2.430023 0.188964 13 1 0 -2.018946 1.157690 -1.608324 14 1 0 -2.017487 -1.156486 -1.608998 15 6 0 0.622494 -0.699567 -0.955975 16 6 0 0.622425 0.699666 -0.955714 17 6 0 2.404027 -0.000218 0.328013 18 1 0 0.294600 -1.414376 -1.686236 19 1 0 0.295634 1.414386 -1.686637 20 1 0 3.449461 -0.000215 -0.004889 21 1 0 2.238114 -0.000455 1.413263 22 8 0 1.749105 1.164165 -0.243498 23 8 0 1.749006 -1.164382 -0.243956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533320 1.0815150 0.9943797 Standard basis: VSTO-6G (5D, 7F) 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 382.1476765234 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000460 -0.000119 0.000120 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615366461312E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055040 -0.000071485 0.000064718 2 6 -0.000053024 0.000059543 0.000041218 3 6 0.000064259 -0.000041802 -0.000063836 4 6 -0.000007020 0.000003402 0.000017407 5 6 0.000015451 -0.000024710 0.000009123 6 6 0.000041786 0.000068752 -0.000061870 7 1 0.000008578 0.000002881 0.000006224 8 1 0.000008369 -0.000003493 0.000006470 9 1 0.000008364 0.000003235 0.000002486 10 1 -0.000001158 -0.000003124 -0.000005753 11 1 0.000003817 -0.000001104 -0.000003926 12 1 0.000003911 0.000002545 0.000003476 13 1 -0.000006051 0.000006327 -0.000000044 14 1 0.000010807 -0.000000872 -0.000014432 15 6 -0.000001395 0.000106447 0.000022529 16 6 -0.000008381 -0.000112912 0.000008710 17 6 -0.000003405 0.000000427 0.000008387 18 1 -0.000013906 0.000006587 -0.000026678 19 1 0.000012522 -0.000004808 -0.000005992 20 1 -0.000000796 0.000000275 0.000002341 21 1 0.000002242 -0.000000300 -0.000002933 22 8 -0.000017153 0.000011830 -0.000010693 23 8 -0.000012775 -0.000007642 0.000003070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112912 RMS 0.000031750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090658 RMS 0.000012387 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07146 0.00085 0.00291 0.00492 0.00505 Eigenvalues --- 0.00763 0.00900 0.01042 0.01170 0.01269 Eigenvalues --- 0.01489 0.01650 0.01794 0.01857 0.02170 Eigenvalues --- 0.02428 0.02558 0.02660 0.02733 0.02872 Eigenvalues --- 0.03513 0.04217 0.04885 0.05003 0.05196 Eigenvalues --- 0.05251 0.05682 0.05841 0.06519 0.06793 Eigenvalues --- 0.07125 0.07521 0.08541 0.08933 0.09892 Eigenvalues --- 0.10227 0.10392 0.10723 0.12564 0.19314 Eigenvalues --- 0.21228 0.22092 0.22797 0.23531 0.23931 Eigenvalues --- 0.24835 0.25118 0.25163 0.26320 0.26586 Eigenvalues --- 0.26860 0.27599 0.28138 0.29603 0.30618 Eigenvalues --- 0.32078 0.32473 0.35409 0.36238 0.42169 Eigenvalues --- 0.53250 0.53586 0.60688 Eigenvectors required to have negative eigenvalues: R8 R17 D81 D75 R18 1 0.51573 0.48745 0.20670 0.19030 0.18944 D79 D90 D77 R9 D87 1 -0.17967 -0.17555 -0.16026 0.15858 0.14808 RFO step: Lambda0=5.771443573D-09 Lambda=-1.87952141D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032121 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66072 -0.00002 0.00000 -0.00004 -0.00004 2.66067 R2 2.62336 0.00009 0.00000 0.00017 0.00017 2.62353 R3 2.05229 0.00000 0.00000 -0.00001 -0.00001 2.05228 R4 2.62353 0.00007 0.00000 0.00010 0.00010 2.62364 R5 2.05225 0.00000 0.00000 0.00001 0.00001 2.05226 R6 2.85381 -0.00001 0.00000 -0.00010 -0.00010 2.85371 R7 2.05838 0.00000 0.00000 -0.00003 -0.00003 2.05835 R8 4.04639 0.00001 0.00000 0.00059 0.00059 4.04697 R9 4.45840 0.00000 0.00000 0.00007 0.00007 4.45847 R10 2.91508 0.00001 0.00000 -0.00004 -0.00004 2.91503 R11 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10004 R12 2.08941 0.00000 0.00000 0.00003 0.00003 2.08944 R13 2.85363 0.00002 0.00000 0.00002 0.00002 2.85364 R14 2.10002 0.00000 0.00000 0.00002 0.00002 2.10004 R15 2.08941 0.00001 0.00000 0.00004 0.00004 2.08945 R16 2.05834 0.00000 0.00000 -0.00003 -0.00003 2.05831 R17 4.04864 0.00000 0.00000 -0.00007 -0.00007 4.04857 R18 4.45824 0.00001 0.00000 0.00062 0.00062 4.45886 R19 4.39873 0.00001 0.00000 0.00290 0.00290 4.40163 R20 2.64417 0.00008 0.00000 0.00020 0.00020 2.64436 R21 2.02804 0.00001 0.00000 0.00004 0.00004 2.02808 R22 2.66716 0.00001 0.00000 0.00003 0.00003 2.66720 R23 2.02815 0.00001 0.00000 0.00000 0.00000 2.02815 R24 2.66741 0.00000 0.00000 -0.00006 -0.00006 2.66735 R25 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74585 0.00001 0.00000 0.00000 0.00000 2.74586 R28 2.74595 0.00001 0.00000 -0.00003 -0.00003 2.74592 A1 2.06026 0.00000 0.00000 -0.00001 -0.00001 2.06025 A2 2.09685 0.00000 0.00000 0.00008 0.00008 2.09693 A3 2.10995 0.00000 0.00000 -0.00003 -0.00003 2.10992 A4 2.06014 0.00000 0.00000 0.00005 0.00005 2.06019 A5 2.09692 0.00000 0.00000 0.00005 0.00005 2.09697 A6 2.10998 0.00000 0.00000 -0.00005 -0.00005 2.10993 A7 2.09423 0.00000 0.00000 0.00015 0.00014 2.09438 A8 2.09655 0.00000 0.00000 -0.00003 -0.00003 2.09653 A9 1.70281 -0.00001 0.00000 -0.00028 -0.00028 1.70253 A10 2.16518 0.00000 0.00000 -0.00029 -0.00029 2.16489 A11 2.01605 0.00000 0.00000 -0.00003 -0.00003 2.01602 A12 1.66260 0.00000 0.00000 -0.00008 -0.00008 1.66251 A13 1.49378 0.00000 0.00000 -0.00012 -0.00012 1.49366 A14 1.71201 0.00000 0.00000 0.00016 0.00016 1.71216 A15 1.38965 0.00000 0.00000 0.00019 0.00019 1.38984 A16 1.96882 0.00001 0.00000 0.00005 0.00005 1.96887 A17 1.87864 0.00000 0.00000 0.00006 0.00006 1.87870 A18 1.93903 0.00000 0.00000 -0.00005 -0.00005 1.93898 A19 1.90598 -0.00001 0.00000 0.00002 0.00002 1.90600 A20 1.92724 0.00000 0.00000 -0.00006 -0.00006 1.92718 A21 1.83860 0.00000 0.00000 -0.00002 -0.00002 1.83857 A22 1.96883 0.00000 0.00000 0.00005 0.00005 1.96888 A23 1.90604 -0.00001 0.00000 -0.00004 -0.00003 1.90601 A24 1.92719 0.00000 0.00000 -0.00002 -0.00002 1.92718 A25 1.87876 0.00000 0.00000 -0.00004 -0.00004 1.87872 A26 1.93886 0.00000 0.00000 0.00010 0.00010 1.93896 A27 1.83862 0.00000 0.00000 -0.00007 -0.00007 1.83855 A28 2.09464 -0.00001 0.00000 -0.00012 -0.00012 2.09451 A29 2.09660 0.00000 0.00000 0.00001 0.00001 2.09660 A30 1.70242 0.00000 0.00000 -0.00023 -0.00023 1.70219 A31 2.16477 0.00000 0.00000 -0.00029 -0.00029 2.16447 A32 2.01600 0.00001 0.00000 0.00006 0.00006 2.01606 A33 1.66181 0.00000 0.00000 0.00040 0.00040 1.66220 A34 1.49297 0.00000 0.00000 0.00047 0.00047 1.49344 A35 1.71220 0.00000 0.00000 0.00000 0.00000 1.71220 A36 1.38988 0.00000 0.00000 0.00000 0.00000 1.38988 A37 1.69771 0.00000 0.00000 -0.00055 -0.00055 1.69716 A38 1.88236 0.00000 0.00000 0.00007 0.00007 1.88243 A39 1.77870 0.00001 0.00000 0.00017 0.00017 1.77887 A40 2.29986 -0.00001 0.00000 -0.00016 -0.00016 2.29970 A41 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A42 1.94742 0.00001 0.00000 -0.00009 -0.00009 1.94733 A43 1.88278 0.00000 0.00000 -0.00012 -0.00012 1.88266 A44 1.77862 0.00002 0.00000 0.00030 0.00030 1.77892 A45 2.29940 0.00000 0.00000 0.00002 0.00002 2.29942 A46 1.90618 -0.00001 0.00000 -0.00002 -0.00002 1.90616 A47 1.94715 0.00001 0.00000 0.00008 0.00008 1.94723 A48 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A49 1.88613 0.00000 0.00000 0.00000 0.00000 1.88613 A50 1.88609 0.00000 0.00000 0.00003 0.00003 1.88612 A51 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A52 1.89738 0.00000 0.00000 0.00000 0.00000 1.89738 A53 1.85877 0.00001 0.00000 -0.00004 -0.00004 1.85873 A54 0.96214 0.00000 0.00000 -0.00036 -0.00036 0.96178 A55 1.77941 0.00000 0.00000 -0.00036 -0.00036 1.77906 A56 1.86975 0.00000 0.00000 0.00002 0.00002 1.86977 A57 1.86975 0.00000 0.00000 0.00003 0.00003 1.86978 D1 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00016 D2 -2.95133 -0.00001 0.00000 -0.00037 -0.00037 -2.95170 D3 2.95125 0.00001 0.00000 0.00019 0.00019 2.95144 D4 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D5 -0.61834 0.00001 0.00000 -0.00002 -0.00002 -0.61835 D6 2.95022 0.00001 0.00000 0.00013 0.00013 2.95036 D7 1.13584 0.00001 0.00000 0.00028 0.00028 1.13612 D8 1.23810 0.00001 0.00000 0.00032 0.00032 1.23843 D9 2.71498 0.00000 0.00000 -0.00027 -0.00027 2.71471 D10 0.00035 0.00000 0.00000 -0.00012 -0.00012 0.00023 D11 -1.81403 0.00000 0.00000 0.00003 0.00003 -1.81401 D12 -1.71177 0.00000 0.00000 0.00007 0.00007 -1.71170 D13 0.61904 -0.00001 0.00000 -0.00033 -0.00033 0.61871 D14 -2.95060 -0.00001 0.00000 -0.00009 -0.00009 -2.95069 D15 -1.13621 -0.00001 0.00000 -0.00009 -0.00009 -1.13630 D16 -1.23855 -0.00001 0.00000 -0.00005 -0.00005 -1.23860 D17 -2.71442 0.00000 0.00000 0.00001 0.00001 -2.71441 D18 -0.00087 0.00000 0.00000 0.00025 0.00025 -0.00063 D19 1.81352 0.00000 0.00000 0.00025 0.00025 1.81376 D20 1.71118 0.00000 0.00000 0.00029 0.00029 1.71147 D21 -0.58964 0.00001 0.00000 0.00082 0.00082 -0.58882 D22 1.51416 0.00001 0.00000 0.00092 0.00092 1.51508 D23 -2.76446 0.00001 0.00000 0.00090 0.00090 -2.76356 D24 2.96110 0.00001 0.00000 0.00059 0.00059 2.96169 D25 -1.21829 0.00000 0.00000 0.00069 0.00069 -1.21759 D26 0.78628 0.00000 0.00000 0.00068 0.00068 0.78695 D27 1.18840 0.00000 0.00000 0.00046 0.00046 1.18886 D28 -2.99099 0.00000 0.00000 0.00057 0.00057 -2.99042 D29 -0.98643 0.00000 0.00000 0.00055 0.00055 -0.98588 D30 1.62962 0.00000 0.00000 0.00043 0.00043 1.63005 D31 -2.54977 0.00000 0.00000 0.00054 0.00054 -2.54923 D32 -0.54520 0.00000 0.00000 0.00052 0.00052 -0.54468 D33 0.99921 0.00001 0.00000 0.00007 0.00007 0.99928 D34 -1.00662 0.00001 0.00000 0.00000 0.00000 -1.00661 D35 -1.11680 0.00001 0.00000 0.00000 0.00000 -1.11681 D36 -3.12263 0.00001 0.00000 -0.00007 -0.00007 -3.12270 D37 3.12889 0.00000 0.00000 0.00001 0.00001 3.12890 D38 1.12306 0.00001 0.00000 -0.00005 -0.00005 1.12300 D39 0.00114 0.00000 0.00000 -0.00087 -0.00087 0.00027 D40 2.08943 0.00000 0.00000 -0.00091 -0.00091 2.08852 D41 -2.17987 0.00000 0.00000 -0.00102 -0.00102 -2.18089 D42 -2.08695 0.00000 0.00000 -0.00100 -0.00100 -2.08794 D43 0.00134 0.00000 0.00000 -0.00104 -0.00104 0.00031 D44 2.01522 0.00000 0.00000 -0.00115 -0.00115 2.01408 D45 2.18239 0.00000 0.00000 -0.00095 -0.00095 2.18144 D46 -2.01250 0.00000 0.00000 -0.00099 -0.00099 -2.01349 D47 0.00138 0.00000 0.00000 -0.00110 -0.00110 0.00028 D48 0.58780 -0.00001 0.00000 0.00054 0.00054 0.58834 D49 -2.96189 0.00000 0.00000 0.00038 0.00038 -2.96150 D50 -1.18937 0.00000 0.00000 0.00059 0.00059 -1.18878 D51 -1.63055 0.00000 0.00000 0.00062 0.00062 -1.62994 D52 -1.51617 0.00000 0.00000 0.00058 0.00058 -1.51560 D53 1.21733 0.00000 0.00000 0.00042 0.00042 1.21775 D54 2.98984 0.00000 0.00000 0.00063 0.00063 2.99047 D55 2.54866 0.00000 0.00000 0.00066 0.00066 2.54932 D56 2.76245 0.00000 0.00000 0.00063 0.00063 2.76307 D57 -0.78724 0.00000 0.00000 0.00047 0.00047 -0.78677 D58 0.98527 0.00000 0.00000 0.00068 0.00068 0.98595 D59 0.54409 0.00000 0.00000 0.00071 0.00071 0.54480 D60 1.64256 0.00000 0.00000 -0.00026 -0.00026 1.64230 D61 -0.55542 0.00000 0.00000 -0.00038 -0.00038 -0.55580 D62 -2.58483 0.00000 0.00000 -0.00035 -0.00035 -2.58518 D63 -0.99922 0.00000 0.00000 -0.00014 -0.00014 -0.99936 D64 1.00665 -0.00001 0.00000 -0.00013 -0.00013 1.00652 D65 1.11697 -0.00001 0.00000 -0.00022 -0.00022 1.11675 D66 3.12284 -0.00001 0.00000 -0.00022 -0.00022 3.12263 D67 -3.12889 0.00000 0.00000 -0.00009 -0.00009 -3.12898 D68 -1.12302 -0.00001 0.00000 -0.00008 -0.00008 -1.12310 D69 -2.43988 0.00001 0.00000 -0.00032 -0.00032 -2.44019 D70 -0.28341 0.00000 0.00000 -0.00022 -0.00022 -0.28362 D71 1.75795 0.00001 0.00000 -0.00028 -0.00028 1.75767 D72 0.39395 0.00000 0.00000 0.00029 0.00029 0.39424 D73 -0.44131 0.00000 0.00000 0.00069 0.00069 -0.44062 D74 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D75 -1.80854 0.00001 0.00000 0.00048 0.00048 -1.80806 D76 1.91987 0.00001 0.00000 0.00030 0.00030 1.92017 D77 1.80676 -0.00001 0.00000 0.00053 0.00053 1.80729 D78 -0.00181 0.00000 0.00000 0.00099 0.00099 -0.00082 D79 -2.55658 0.00001 0.00000 0.00081 0.00081 -2.55577 D80 -1.91977 -0.00001 0.00000 -0.00017 -0.00017 -1.91994 D81 2.55484 0.00000 0.00000 0.00029 0.00029 2.55514 D82 0.00007 0.00000 0.00000 0.00011 0.00011 0.00018 D83 -1.22280 0.00001 0.00000 -0.00082 -0.00082 -1.22362 D84 2.51397 0.00001 0.00000 -0.00011 -0.00011 2.51386 D85 -1.89206 0.00000 0.00000 0.00011 0.00011 -1.89195 D86 0.09611 0.00000 0.00000 0.00023 0.00023 0.09634 D87 2.77895 -0.00001 0.00000 -0.00034 -0.00034 2.77861 D88 1.89232 -0.00001 0.00000 -0.00040 -0.00040 1.89192 D89 -0.09622 0.00000 0.00000 -0.00041 -0.00041 -0.09663 D90 -2.77751 0.00000 0.00000 -0.00053 -0.00053 -2.77805 D91 2.17499 0.00001 0.00000 0.00055 0.00055 2.17554 D92 -1.88947 0.00000 0.00000 0.00056 0.00056 -1.88891 D93 0.15214 0.00000 0.00000 0.00054 0.00054 0.15268 D94 -2.17497 0.00000 0.00000 -0.00047 -0.00047 -2.17544 D95 1.88955 0.00000 0.00000 -0.00050 -0.00050 1.88905 D96 -0.15210 0.00000 0.00000 -0.00048 -0.00048 -0.15257 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-9.108987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676875 0.840761 0.012212 2 6 0 -0.676378 -0.567204 0.010091 3 6 0 -0.280882 -1.217980 -1.150789 4 6 0 0.813387 -0.630914 -2.010081 5 6 0 0.812783 0.911652 -2.007828 6 6 0 -0.281683 1.495355 -1.146557 7 1 0 -1.142552 1.384760 0.828697 8 1 0 -1.141577 -1.114021 0.824950 9 1 0 -0.434356 -2.291287 -1.255134 10 1 0 1.785238 -0.996686 -1.614246 11 1 0 1.784467 1.277037 -1.611222 12 1 0 -0.436164 2.568790 -1.247839 13 1 0 0.755857 -1.015180 -3.045245 14 1 0 0.754658 1.298899 -3.041851 15 6 0 -1.889163 0.839224 -2.401718 16 6 0 -1.888328 -0.560111 -2.403638 17 6 0 -3.676004 0.136791 -1.126763 18 1 0 -1.558769 1.555238 -3.129696 19 1 0 -1.557582 -1.273528 -3.134058 20 1 0 -4.720049 0.136755 -1.463977 21 1 0 -3.514570 0.135344 -0.040840 22 8 0 -3.018074 -1.026293 -1.697467 23 8 0 -3.019238 1.302206 -1.694129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407967 0.000000 3 C 2.397457 1.388369 0.000000 4 C 2.911422 2.510887 1.510118 0.000000 5 C 2.510910 2.911462 2.542824 1.542568 0.000000 6 C 1.388314 2.397450 2.713339 2.542808 1.510083 7 H 1.086019 2.167394 3.381582 3.993407 3.477504 8 H 2.167409 1.086008 2.157579 3.477453 3.993432 9 H 3.387434 2.152169 1.089233 2.209897 3.518625 10 H 3.476144 2.980348 2.128994 1.111291 2.177689 11 H 2.980617 3.476440 3.271510 2.177696 1.111293 12 H 2.152151 3.387410 3.791195 3.518592 2.209876 13 H 3.852958 3.403977 2.169083 1.105683 2.189100 14 H 3.403892 3.852863 3.314083 2.189104 1.105687 15 C 2.701241 3.043963 2.895424 3.101365 2.731466 16 C 3.044075 2.700919 2.141566 2.731147 3.101411 17 C 3.284450 3.284175 3.655521 4.639424 4.639600 18 H 3.340629 3.891225 3.638655 3.414663 2.701305 19 H 3.891642 3.340822 2.359323 2.701439 3.414972 20 H 4.361423 4.361160 4.651838 5.613062 5.613240 21 H 2.924541 2.924295 3.676984 4.816251 4.816397 22 O 3.448203 2.934290 2.797824 3.864472 4.304349 23 O 2.934483 3.447906 3.761004 4.304160 3.864624 6 7 8 9 10 6 C 0.000000 7 H 2.157534 0.000000 8 H 3.381582 2.498784 0.000000 9 H 3.791273 4.284532 2.492562 0.000000 10 H 3.271263 4.495688 3.811783 2.594523 0.000000 11 H 2.128979 3.812118 4.495978 4.216978 2.273725 12 H 1.089213 2.492571 4.284525 4.860082 4.216811 13 H 3.314256 4.936709 4.311431 2.499911 1.762874 14 H 2.169041 4.311371 4.936602 4.182768 2.893071 15 C 2.142412 3.360151 3.845183 3.637474 4.182332 16 C 2.895946 3.845347 3.359796 2.535758 3.782700 17 C 3.656159 3.435058 3.434681 4.052200 5.598890 18 H 2.359529 3.983864 4.789386 4.424256 4.471161 19 H 3.639339 4.789799 3.983999 2.414090 3.682514 20 H 4.652488 4.428584 4.428215 4.930129 6.605000 21 H 3.677472 2.818440 2.818084 4.104969 5.643143 22 O 3.761655 3.963870 3.145080 2.910579 4.804124 23 O 2.798455 3.145380 3.963524 4.448317 5.326751 11 12 13 14 15 11 H 0.000000 12 H 2.594585 0.000000 13 H 2.892874 4.182872 0.000000 14 H 1.762862 2.499831 2.314082 0.000000 15 C 3.783137 2.536541 3.293794 2.758780 0.000000 16 C 4.182399 3.637949 2.758707 3.293723 1.399337 17 C 5.599250 4.052880 4.964776 4.964758 2.304717 18 H 3.682443 2.414314 3.460011 2.329243 1.073214 19 H 4.471432 4.424794 2.329513 3.460107 2.260529 20 H 6.605350 4.930840 5.814887 5.814868 3.063778 21 H 5.643523 4.105495 5.346654 5.346610 2.951464 22 O 5.327022 4.448937 4.007391 4.631133 2.291411 23 O 4.804486 2.911302 4.631106 4.007326 1.411419 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.260635 3.241360 0.000000 19 H 1.073252 3.241287 2.828769 0.000000 20 H 3.063859 1.097153 3.844529 3.844381 0.000000 21 H 2.951463 1.097858 3.922026 3.922081 1.865074 22 O 1.411499 1.453045 3.293198 2.063482 2.074588 23 O 2.291416 1.453079 2.063455 3.293060 2.074610 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083336 2.328502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600630 -0.704366 1.452384 2 6 0 -0.600274 0.703600 1.452672 3 6 0 -0.990139 1.356600 0.291136 4 6 0 -2.080873 0.771668 -0.574086 5 6 0 -2.081203 -0.770900 -0.574471 6 6 0 -0.990983 -1.356738 0.290726 7 1 0 -0.138966 -1.250043 2.270028 8 1 0 -0.138428 1.248741 2.270555 9 1 0 -0.835553 2.429990 0.189322 10 1 0 -3.054279 1.137352 -0.182012 11 1 0 -3.054885 -1.136372 -0.182877 12 1 0 -0.836690 -2.430092 0.188304 13 1 0 -2.018444 1.157668 -1.608321 14 1 0 -2.018647 -1.156414 -1.608883 15 6 0 0.622535 -0.699439 -0.956047 16 6 0 0.622547 0.699898 -0.955576 17 6 0 2.404027 -0.000271 0.328153 18 1 0 0.294999 -1.414006 -1.686733 19 1 0 0.295527 1.414763 -1.686258 20 1 0 3.449583 -0.000292 -0.004349 21 1 0 2.237698 -0.000582 1.413338 22 8 0 1.749376 1.164186 -0.243520 23 8 0 1.749129 -1.164316 -0.244163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533688 1.0814108 0.9942710 Standard basis: VSTO-6G (5D, 7F) 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 382.1408763055 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000006 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615376626769E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016203 -0.000033311 0.000013841 2 6 -0.000012805 0.000028938 0.000004369 3 6 0.000006619 -0.000008285 -0.000007260 4 6 -0.000001102 0.000003029 0.000001866 5 6 0.000002981 -0.000003135 0.000000372 6 6 -0.000001273 0.000010040 -0.000019989 7 1 0.000002626 -0.000000213 0.000001446 8 1 0.000001567 -0.000000020 0.000000832 9 1 0.000001860 -0.000000313 0.000001318 10 1 0.000000201 -0.000002711 -0.000002835 11 1 0.000000472 0.000001715 -0.000002221 12 1 0.000003231 0.000002725 0.000002259 13 1 -0.000002214 0.000002335 -0.000000531 14 1 -0.000001845 -0.000002738 -0.000001510 15 6 0.000007283 0.000024301 0.000009598 16 6 0.000002857 -0.000025210 0.000000428 17 6 0.000001553 0.000001448 0.000004066 18 1 0.000002895 0.000000356 -0.000006945 19 1 0.000002857 -0.000000060 -0.000000864 20 1 0.000000251 0.000000083 -0.000000454 21 1 -0.000000369 -0.000000126 0.000000216 22 8 0.000002126 -0.000000074 -0.000001897 23 8 -0.000003568 0.000001225 0.000003897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033311 RMS 0.000008406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022216 RMS 0.000003251 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07009 0.00099 0.00295 0.00474 0.00502 Eigenvalues --- 0.00788 0.00898 0.01063 0.01147 0.01221 Eigenvalues --- 0.01489 0.01649 0.01790 0.01853 0.02170 Eigenvalues --- 0.02429 0.02561 0.02674 0.02736 0.02878 Eigenvalues --- 0.03516 0.04206 0.04882 0.05002 0.05195 Eigenvalues --- 0.05253 0.05683 0.05856 0.06519 0.06797 Eigenvalues --- 0.07127 0.07521 0.08541 0.08933 0.09891 Eigenvalues --- 0.10233 0.10392 0.10722 0.12564 0.19314 Eigenvalues --- 0.21234 0.22092 0.22802 0.23530 0.23931 Eigenvalues --- 0.24843 0.25118 0.25163 0.26324 0.26588 Eigenvalues --- 0.26860 0.27599 0.28137 0.29603 0.30618 Eigenvalues --- 0.32077 0.32477 0.35416 0.36429 0.42215 Eigenvalues --- 0.53249 0.53588 0.60793 Eigenvectors required to have negative eigenvalues: R8 R17 D81 D75 R18 1 0.51295 0.48913 0.20326 0.18827 0.18710 D79 D90 D77 R9 D87 1 -0.18317 -0.17077 -0.16559 0.15832 0.14908 RFO step: Lambda0=3.206290532D-09 Lambda=-1.75809452D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011029 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R2 2.62353 0.00002 0.00000 0.00004 0.00004 2.62357 R3 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R4 2.62364 0.00001 0.00000 -0.00001 -0.00001 2.62363 R5 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.85371 0.00000 0.00000 -0.00001 -0.00001 2.85369 R7 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05835 R8 4.04697 -0.00001 0.00000 0.00039 0.00039 4.04737 R9 4.45847 0.00000 0.00000 0.00014 0.00014 4.45861 R10 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R11 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R12 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R13 2.85364 0.00000 0.00000 0.00001 0.00001 2.85365 R14 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 R15 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R16 2.05831 0.00000 0.00000 0.00001 0.00001 2.05832 R17 4.04857 -0.00001 0.00000 -0.00026 -0.00026 4.04831 R18 4.45886 0.00000 0.00000 0.00007 0.00007 4.45894 R19 4.40163 0.00000 0.00000 0.00019 0.00019 4.40182 R20 2.64436 0.00002 0.00000 0.00003 0.00003 2.64439 R21 2.02808 0.00000 0.00000 0.00002 0.00002 2.02810 R22 2.66720 0.00000 0.00000 0.00003 0.00003 2.66722 R23 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 R24 2.66735 0.00000 0.00000 -0.00004 -0.00004 2.66731 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74586 0.00000 0.00000 0.00002 0.00002 2.74588 R28 2.74592 0.00000 0.00000 -0.00001 -0.00001 2.74591 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.09693 0.00000 0.00000 0.00002 0.00002 2.09695 A3 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10992 A4 2.06019 0.00000 0.00000 0.00004 0.00004 2.06023 A5 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A6 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A7 2.09438 0.00000 0.00000 0.00009 0.00009 2.09447 A8 2.09653 0.00000 0.00000 0.00000 0.00000 2.09652 A9 1.70253 0.00000 0.00000 -0.00013 -0.00013 1.70240 A10 2.16489 0.00000 0.00000 -0.00015 -0.00015 2.16474 A11 2.01602 0.00000 0.00000 -0.00001 -0.00001 2.01601 A12 1.66251 0.00000 0.00000 -0.00016 -0.00016 1.66235 A13 1.49366 0.00000 0.00000 -0.00014 -0.00014 1.49352 A14 1.71216 0.00000 0.00000 0.00010 0.00010 1.71226 A15 1.38984 0.00000 0.00000 0.00010 0.00010 1.38994 A16 1.96887 0.00000 0.00000 0.00002 0.00002 1.96888 A17 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A18 1.93898 0.00000 0.00000 -0.00004 -0.00004 1.93895 A19 1.90600 0.00000 0.00000 0.00004 0.00004 1.90605 A20 1.92718 0.00000 0.00000 -0.00004 -0.00004 1.92714 A21 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A22 1.96888 0.00000 0.00000 0.00001 0.00001 1.96890 A23 1.90601 0.00000 0.00000 0.00003 0.00003 1.90603 A24 1.92718 0.00000 0.00000 -0.00003 -0.00003 1.92715 A25 1.87872 0.00000 0.00000 0.00000 0.00000 1.87872 A26 1.93896 0.00000 0.00000 0.00000 0.00000 1.93896 A27 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A28 2.09451 0.00000 0.00000 -0.00001 -0.00001 2.09450 A29 2.09660 0.00000 0.00000 -0.00002 -0.00002 2.09659 A30 1.70219 0.00000 0.00000 0.00000 0.00000 1.70219 A31 2.16447 0.00000 0.00000 0.00001 0.00001 2.16448 A32 2.01606 0.00000 0.00000 -0.00001 -0.00001 2.01605 A33 1.66220 0.00000 0.00000 0.00004 0.00004 1.66225 A34 1.49344 0.00000 0.00000 0.00002 0.00002 1.49347 A35 1.71220 0.00000 0.00000 0.00006 0.00006 1.71225 A36 1.38988 0.00000 0.00000 0.00007 0.00007 1.38995 A37 1.69716 0.00000 0.00000 -0.00003 -0.00003 1.69713 A38 1.88243 0.00000 0.00000 0.00006 0.00006 1.88249 A39 1.77887 0.00000 0.00000 -0.00007 -0.00007 1.77880 A40 2.29970 0.00000 0.00000 -0.00009 -0.00009 2.29961 A41 1.90624 0.00000 0.00000 -0.00002 -0.00002 1.90622 A42 1.94733 0.00000 0.00000 0.00002 0.00002 1.94735 A43 1.88266 0.00000 0.00000 -0.00006 -0.00006 1.88261 A44 1.77892 0.00000 0.00000 -0.00005 -0.00005 1.77887 A45 2.29942 0.00000 0.00000 0.00005 0.00005 2.29947 A46 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A47 1.94723 0.00000 0.00000 0.00006 0.00006 1.94728 A48 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A49 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88612 A50 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A51 1.89743 0.00000 0.00000 0.00000 0.00000 1.89743 A52 1.89738 0.00000 0.00000 0.00002 0.00002 1.89740 A53 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A54 0.96178 0.00000 0.00000 -0.00003 -0.00003 0.96175 A55 1.77906 0.00000 0.00000 -0.00009 -0.00009 1.77897 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 D1 -0.00016 0.00000 0.00000 0.00004 0.00004 -0.00012 D2 -2.95170 0.00000 0.00000 -0.00006 -0.00006 -2.95176 D3 2.95144 0.00000 0.00000 0.00012 0.00012 2.95156 D4 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00008 D5 -0.61835 0.00000 0.00000 0.00003 0.00003 -0.61832 D6 2.95036 0.00000 0.00000 0.00014 0.00014 2.95050 D7 1.13612 0.00000 0.00000 0.00008 0.00008 1.13620 D8 1.23843 0.00000 0.00000 0.00006 0.00006 1.23848 D9 2.71471 0.00000 0.00000 -0.00005 -0.00005 2.71466 D10 0.00023 0.00000 0.00000 0.00006 0.00006 0.00029 D11 -1.81401 0.00000 0.00000 0.00000 0.00000 -1.81401 D12 -1.71170 0.00000 0.00000 -0.00002 -0.00002 -1.71172 D13 0.61871 0.00000 0.00000 -0.00024 -0.00024 0.61847 D14 -2.95069 0.00000 0.00000 -0.00002 -0.00002 -2.95072 D15 -1.13630 0.00000 0.00000 0.00001 0.00001 -1.13629 D16 -1.23860 0.00000 0.00000 0.00001 0.00001 -1.23859 D17 -2.71441 0.00000 0.00000 -0.00014 -0.00014 -2.71455 D18 -0.00063 0.00000 0.00000 0.00008 0.00008 -0.00055 D19 1.81376 0.00000 0.00000 0.00011 0.00011 1.81388 D20 1.71147 0.00000 0.00000 0.00011 0.00011 1.71158 D21 -0.58882 0.00000 0.00000 0.00038 0.00038 -0.58844 D22 1.51508 0.00000 0.00000 0.00047 0.00047 1.51556 D23 -2.76356 0.00000 0.00000 0.00045 0.00045 -2.76311 D24 2.96169 0.00000 0.00000 0.00017 0.00017 2.96186 D25 -1.21759 0.00000 0.00000 0.00027 0.00027 -1.21733 D26 0.78695 0.00000 0.00000 0.00024 0.00024 0.78720 D27 1.18886 0.00000 0.00000 0.00015 0.00015 1.18900 D28 -2.99042 0.00000 0.00000 0.00024 0.00024 -2.99019 D29 -0.98588 0.00000 0.00000 0.00022 0.00022 -0.98566 D30 1.63005 0.00000 0.00000 0.00013 0.00013 1.63019 D31 -2.54923 0.00000 0.00000 0.00022 0.00022 -2.54900 D32 -0.54468 0.00000 0.00000 0.00020 0.00020 -0.54448 D33 0.99928 0.00000 0.00000 0.00004 0.00004 0.99932 D34 -1.00661 0.00000 0.00000 0.00006 0.00006 -1.00655 D35 -1.11681 0.00000 0.00000 0.00000 0.00000 -1.11680 D36 -3.12270 0.00000 0.00000 0.00003 0.00003 -3.12267 D37 3.12890 0.00000 0.00000 0.00003 0.00003 3.12893 D38 1.12300 0.00000 0.00000 0.00005 0.00005 1.12306 D39 0.00027 0.00000 0.00000 -0.00031 -0.00031 -0.00004 D40 2.08852 0.00000 0.00000 -0.00028 -0.00028 2.08823 D41 -2.18089 0.00000 0.00000 -0.00029 -0.00029 -2.18118 D42 -2.08794 0.00000 0.00000 -0.00040 -0.00040 -2.08834 D43 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00007 D44 2.01408 0.00000 0.00000 -0.00038 -0.00038 2.01370 D45 2.18144 0.00000 0.00000 -0.00037 -0.00037 2.18107 D46 -2.01349 0.00000 0.00000 -0.00035 -0.00035 -2.01384 D47 0.00028 0.00000 0.00000 -0.00036 -0.00036 -0.00007 D48 0.58834 0.00000 0.00000 0.00012 0.00012 0.58846 D49 -2.96150 0.00000 0.00000 0.00001 0.00001 -2.96149 D50 -1.18878 0.00000 0.00000 0.00009 0.00009 -1.18869 D51 -1.62994 0.00000 0.00000 0.00010 0.00010 -1.62983 D52 -1.51560 0.00000 0.00000 0.00008 0.00008 -1.51551 D53 1.21775 0.00000 0.00000 -0.00003 -0.00003 1.21772 D54 2.99047 0.00000 0.00000 0.00005 0.00005 2.99052 D55 2.54932 0.00000 0.00000 0.00006 0.00006 2.54938 D56 2.76307 0.00000 0.00000 0.00009 0.00009 2.76316 D57 -0.78677 0.00000 0.00000 -0.00002 -0.00002 -0.78679 D58 0.98595 0.00000 0.00000 0.00006 0.00006 0.98601 D59 0.54480 0.00000 0.00000 0.00007 0.00007 0.54487 D60 1.64230 0.00000 0.00000 -0.00006 -0.00006 1.64224 D61 -0.55580 0.00000 0.00000 -0.00005 -0.00005 -0.55585 D62 -2.58518 0.00000 0.00000 -0.00005 -0.00005 -2.58523 D63 -0.99936 0.00000 0.00000 0.00002 0.00002 -0.99933 D64 1.00652 0.00000 0.00000 -0.00001 -0.00001 1.00651 D65 1.11675 0.00000 0.00000 0.00002 0.00002 1.11677 D66 3.12263 0.00000 0.00000 -0.00001 -0.00001 3.12261 D67 -3.12898 0.00000 0.00000 0.00003 0.00003 -3.12895 D68 -1.12310 0.00000 0.00000 -0.00001 -0.00001 -1.12310 D69 -2.44019 0.00000 0.00000 -0.00003 -0.00003 -2.44022 D70 -0.28362 0.00000 0.00000 -0.00003 -0.00003 -0.28365 D71 1.75767 0.00000 0.00000 -0.00006 -0.00006 1.75762 D72 0.39424 0.00000 0.00000 0.00004 0.00004 0.39428 D73 -0.44062 0.00000 0.00000 0.00021 0.00021 -0.44041 D74 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D75 -1.80806 0.00000 0.00000 0.00015 0.00015 -1.80791 D76 1.92017 0.00000 0.00000 -0.00012 -0.00012 1.92005 D77 1.80729 0.00000 0.00000 0.00019 0.00019 1.80748 D78 -0.00082 0.00000 0.00000 0.00039 0.00039 -0.00043 D79 -2.55577 0.00000 0.00000 0.00012 0.00012 -2.55566 D80 -1.91994 0.00000 0.00000 0.00002 0.00002 -1.91993 D81 2.55514 0.00000 0.00000 0.00021 0.00021 2.55535 D82 0.00018 0.00000 0.00000 -0.00006 -0.00006 0.00012 D83 -1.22362 0.00000 0.00000 -0.00029 -0.00029 -1.22391 D84 2.51386 0.00000 0.00000 -0.00010 -0.00010 2.51376 D85 -1.89195 0.00000 0.00000 0.00005 0.00005 -1.89191 D86 0.09634 0.00000 0.00000 0.00007 0.00007 0.09641 D87 2.77861 0.00000 0.00000 -0.00011 -0.00011 2.77850 D88 1.89192 0.00000 0.00000 -0.00006 -0.00006 1.89186 D89 -0.09663 0.00000 0.00000 0.00003 0.00003 -0.09660 D90 -2.77805 0.00000 0.00000 -0.00019 -0.00019 -2.77823 D91 2.17554 0.00000 0.00000 0.00001 0.00001 2.17555 D92 -1.88891 0.00000 0.00000 0.00000 0.00000 -1.88891 D93 0.15268 0.00000 0.00000 0.00002 0.00002 0.15269 D94 -2.17544 0.00000 0.00000 -0.00004 -0.00004 -2.17548 D95 1.88905 0.00000 0.00000 -0.00004 -0.00004 1.88901 D96 -0.15257 0.00000 0.00000 -0.00005 -0.00005 -0.15262 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-7.187328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1416 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3593 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5101 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1113 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1424 -DE/DX = 0.0 ! ! R18 R(6,18) 2.3595 -DE/DX = 0.0 ! ! R19 R(14,18) 2.3292 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0732 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4114 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0733 -DE/DX = 0.0 ! ! R24 R(16,22) 1.4115 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(17,22) 1.453 -DE/DX = 0.0 ! ! R28 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0436 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1453 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8897 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1475 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.89 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9989 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.5477 -DE/DX = 0.0 ! ! A10 A(2,3,19) 124.0392 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.5095 -DE/DX = 0.0 ! ! A12 A(4,3,16) 95.2551 -DE/DX = 0.0 ! ! A13 A(4,3,19) 85.5805 -DE/DX = 0.0 ! ! A14 A(9,3,16) 98.0998 -DE/DX = 0.0 ! ! A15 A(9,3,19) 79.6318 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8077 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.6417 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.0954 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2059 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.4191 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.8086 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.2063 -DE/DX = 0.0 ! ! A24 A(4,5,14) 110.4192 -DE/DX = 0.0 ! ! A25 A(6,5,11) 107.6428 -DE/DX = 0.0 ! ! A26 A(6,5,14) 111.0942 -DE/DX = 0.0 ! ! A27 A(11,5,14) 105.3412 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.0068 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1266 -DE/DX = 0.0 ! ! A30 A(1,6,15) 97.5282 -DE/DX = 0.0 ! ! A31 A(1,6,18) 124.0152 -DE/DX = 0.0 ! ! A32 A(5,6,12) 115.5117 -DE/DX = 0.0 ! ! A33 A(5,6,15) 95.2373 -DE/DX = 0.0 ! ! A34 A(5,6,18) 85.568 -DE/DX = 0.0 ! ! A35 A(12,6,15) 98.1016 -DE/DX = 0.0 ! ! A36 A(12,6,18) 79.6344 -DE/DX = 0.0 ! ! A37 A(5,14,18) 97.24 -DE/DX = 0.0 ! ! A38 A(6,15,16) 107.8553 -DE/DX = 0.0 ! ! A39 A(6,15,23) 101.9219 -DE/DX = 0.0 ! ! A40 A(16,15,18) 131.7631 -DE/DX = 0.0 ! ! A41 A(16,15,23) 109.2197 -DE/DX = 0.0 ! ! A42 A(18,15,23) 111.5739 -DE/DX = 0.0 ! ! A43 A(3,16,15) 107.8686 -DE/DX = 0.0 ! ! A44 A(3,16,22) 101.9247 -DE/DX = 0.0 ! ! A45 A(15,16,19) 131.7469 -DE/DX = 0.0 ! ! A46 A(15,16,22) 109.2147 -DE/DX = 0.0 ! ! A47 A(19,16,22) 111.5678 -DE/DX = 0.0 ! ! A48 A(20,17,21) 116.3555 -DE/DX = 0.0 ! ! A49 A(20,17,22) 108.0672 -DE/DX = 0.0 ! ! A50 A(20,17,23) 108.0666 -DE/DX = 0.0 ! ! A51 A(21,17,22) 108.7149 -DE/DX = 0.0 ! ! A52 A(21,17,23) 108.7119 -DE/DX = 0.0 ! ! A53 A(22,17,23) 106.4973 -DE/DX = 0.0 ! ! A54 A(6,18,14) 55.1058 -DE/DX = 0.0 ! ! A55 A(14,18,15) 101.9325 -DE/DX = 0.0 ! ! A56 A(16,22,17) 107.1301 -DE/DX = 0.0 ! ! A57 A(15,23,17) 107.1304 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0092 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1199 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.1053 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0054 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.429 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 169.043 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.0949 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 70.9566 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 155.5413 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0133 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -103.9349 -DE/DX = 0.0 ! ! D12 D(7,1,6,18) -98.0732 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.4497 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -169.0622 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) -65.1052 -DE/DX = 0.0 ! ! D16 D(1,2,3,19) -70.9663 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -155.5242 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.036 -DE/DX = 0.0 ! ! D19 D(8,2,3,16) 103.921 -DE/DX = 0.0 ! ! D20 D(8,2,3,19) 98.0598 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -33.737 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 86.8078 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -158.3402 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 169.6923 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -69.7629 -DE/DX = 0.0 ! ! D26 D(9,3,4,13) 45.0891 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 68.1165 -DE/DX = 0.0 ! ! D28 D(16,3,4,10) -171.3387 -DE/DX = 0.0 ! ! D29 D(16,3,4,13) -56.4867 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) 93.3952 -DE/DX = 0.0 ! ! D31 D(19,3,4,10) -146.06 -DE/DX = 0.0 ! ! D32 D(19,3,4,13) -31.208 -DE/DX = 0.0 ! ! D33 D(2,3,16,15) 57.2546 -DE/DX = 0.0 ! ! D34 D(2,3,16,22) -57.6747 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) -63.9884 -DE/DX = 0.0 ! ! D36 D(4,3,16,22) -178.9176 -DE/DX = 0.0 ! ! D37 D(9,3,16,15) 179.2727 -DE/DX = 0.0 ! ! D38 D(9,3,16,22) 64.3434 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D40 D(3,4,5,11) 119.6632 -DE/DX = 0.0 ! ! D41 D(3,4,5,14) -124.956 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -119.6304 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0175 -DE/DX = 0.0 ! ! D44 D(10,4,5,14) 115.3982 -DE/DX = 0.0 ! ! D45 D(13,4,5,6) 124.9875 -DE/DX = 0.0 ! ! D46 D(13,4,5,11) -115.3646 -DE/DX = 0.0 ! ! D47 D(13,4,5,14) 0.0162 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 33.7092 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -169.6815 -DE/DX = 0.0 ! ! D50 D(4,5,6,15) -68.1122 -DE/DX = 0.0 ! ! D51 D(4,5,6,18) -93.3884 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -86.8374 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 69.7719 -DE/DX = 0.0 ! ! D54 D(11,5,6,15) 171.3412 -DE/DX = 0.0 ! ! D55 D(11,5,6,18) 146.065 -DE/DX = 0.0 ! ! D56 D(14,5,6,1) 158.3123 -DE/DX = 0.0 ! ! D57 D(14,5,6,12) -45.0784 -DE/DX = 0.0 ! ! D58 D(14,5,6,15) 56.4909 -DE/DX = 0.0 ! ! D59 D(14,5,6,18) 31.2147 -DE/DX = 0.0 ! ! D60 D(4,5,14,18) 94.0967 -DE/DX = 0.0 ! ! D61 D(6,5,14,18) -31.8449 -DE/DX = 0.0 ! ! D62 D(11,5,14,18) -148.1199 -DE/DX = 0.0 ! ! D63 D(1,6,15,16) -57.2588 -DE/DX = 0.0 ! ! D64 D(1,6,15,23) 57.6696 -DE/DX = 0.0 ! ! D65 D(5,6,15,16) 63.9849 -DE/DX = 0.0 ! ! D66 D(5,6,15,23) 178.9133 -DE/DX = 0.0 ! ! D67 D(12,6,15,16) -179.2773 -DE/DX = 0.0 ! ! D68 D(12,6,15,23) -64.3488 -DE/DX = 0.0 ! ! D69 D(1,6,18,14) -139.8127 -DE/DX = 0.0 ! ! D70 D(5,6,18,14) -16.2505 -DE/DX = 0.0 ! ! D71 D(12,6,18,14) 100.7072 -DE/DX = 0.0 ! ! D72 D(5,14,18,6) 22.5882 -DE/DX = 0.0 ! ! D73 D(5,14,18,15) -25.2454 -DE/DX = 0.0 ! ! D74 D(6,15,16,3) 0.0029 -DE/DX = 0.0 ! ! D75 D(6,15,16,19) -103.594 -DE/DX = 0.0 ! ! D76 D(6,15,16,22) 110.0179 -DE/DX = 0.0 ! ! D77 D(18,15,16,3) 103.55 -DE/DX = 0.0 ! ! D78 D(18,15,16,19) -0.0469 -DE/DX = 0.0 ! ! D79 D(18,15,16,22) -146.435 -DE/DX = 0.0 ! ! D80 D(23,15,16,3) -110.0046 -DE/DX = 0.0 ! ! D81 D(23,15,16,19) 146.3985 -DE/DX = 0.0 ! ! D82 D(23,15,16,22) 0.0104 -DE/DX = 0.0 ! ! D83 D(16,15,18,14) -70.1083 -DE/DX = 0.0 ! ! D84 D(23,15,18,14) 144.0335 -DE/DX = 0.0 ! ! D85 D(6,15,23,17) -108.401 -DE/DX = 0.0 ! ! D86 D(16,15,23,17) 5.5199 -DE/DX = 0.0 ! ! D87 D(18,15,23,17) 159.2025 -DE/DX = 0.0 ! ! D88 D(3,16,22,17) 108.3989 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -5.5365 -DE/DX = 0.0 ! ! D90 D(19,16,22,17) -159.1704 -DE/DX = 0.0 ! ! D91 D(20,17,22,16) 124.6493 -DE/DX = 0.0 ! ! D92 D(21,17,22,16) -108.2266 -DE/DX = 0.0 ! ! D93 D(23,17,22,16) 8.7478 -DE/DX = 0.0 ! ! D94 D(20,17,23,15) -124.6436 -DE/DX = 0.0 ! ! D95 D(21,17,23,15) 108.2347 -DE/DX = 0.0 ! ! D96 D(22,17,23,15) -8.7417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676875 0.840761 0.012212 2 6 0 -0.676378 -0.567204 0.010091 3 6 0 -0.280882 -1.217980 -1.150789 4 6 0 0.813387 -0.630914 -2.010081 5 6 0 0.812783 0.911652 -2.007828 6 6 0 -0.281683 1.495355 -1.146557 7 1 0 -1.142552 1.384760 0.828697 8 1 0 -1.141577 -1.114021 0.824950 9 1 0 -0.434356 -2.291287 -1.255134 10 1 0 1.785238 -0.996686 -1.614246 11 1 0 1.784467 1.277037 -1.611222 12 1 0 -0.436164 2.568790 -1.247839 13 1 0 0.755857 -1.015180 -3.045245 14 1 0 0.754658 1.298899 -3.041851 15 6 0 -1.889163 0.839224 -2.401718 16 6 0 -1.888328 -0.560111 -2.403638 17 6 0 -3.676004 0.136791 -1.126763 18 1 0 -1.558769 1.555238 -3.129696 19 1 0 -1.557582 -1.273528 -3.134058 20 1 0 -4.720049 0.136755 -1.463977 21 1 0 -3.514570 0.135344 -0.040840 22 8 0 -3.018074 -1.026293 -1.697467 23 8 0 -3.019238 1.302206 -1.694129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407967 0.000000 3 C 2.397457 1.388369 0.000000 4 C 2.911422 2.510887 1.510118 0.000000 5 C 2.510910 2.911462 2.542824 1.542568 0.000000 6 C 1.388314 2.397450 2.713339 2.542808 1.510083 7 H 1.086019 2.167394 3.381582 3.993407 3.477504 8 H 2.167409 1.086008 2.157579 3.477453 3.993432 9 H 3.387434 2.152169 1.089233 2.209897 3.518625 10 H 3.476144 2.980348 2.128994 1.111291 2.177689 11 H 2.980617 3.476440 3.271510 2.177696 1.111293 12 H 2.152151 3.387410 3.791195 3.518592 2.209876 13 H 3.852958 3.403977 2.169083 1.105683 2.189100 14 H 3.403892 3.852863 3.314083 2.189104 1.105687 15 C 2.701241 3.043963 2.895424 3.101365 2.731466 16 C 3.044075 2.700919 2.141566 2.731147 3.101411 17 C 3.284450 3.284175 3.655521 4.639424 4.639600 18 H 3.340629 3.891225 3.638655 3.414663 2.701305 19 H 3.891642 3.340822 2.359323 2.701439 3.414972 20 H 4.361423 4.361160 4.651838 5.613062 5.613240 21 H 2.924541 2.924295 3.676984 4.816251 4.816397 22 O 3.448203 2.934290 2.797824 3.864472 4.304349 23 O 2.934483 3.447906 3.761004 4.304160 3.864624 6 7 8 9 10 6 C 0.000000 7 H 2.157534 0.000000 8 H 3.381582 2.498784 0.000000 9 H 3.791273 4.284532 2.492562 0.000000 10 H 3.271263 4.495688 3.811783 2.594523 0.000000 11 H 2.128979 3.812118 4.495978 4.216978 2.273725 12 H 1.089213 2.492571 4.284525 4.860082 4.216811 13 H 3.314256 4.936709 4.311431 2.499911 1.762874 14 H 2.169041 4.311371 4.936602 4.182768 2.893071 15 C 2.142412 3.360151 3.845183 3.637474 4.182332 16 C 2.895946 3.845347 3.359796 2.535758 3.782700 17 C 3.656159 3.435058 3.434681 4.052200 5.598890 18 H 2.359529 3.983864 4.789386 4.424256 4.471161 19 H 3.639339 4.789799 3.983999 2.414090 3.682514 20 H 4.652488 4.428584 4.428215 4.930129 6.605000 21 H 3.677472 2.818440 2.818084 4.104969 5.643143 22 O 3.761655 3.963870 3.145080 2.910579 4.804124 23 O 2.798455 3.145380 3.963524 4.448317 5.326751 11 12 13 14 15 11 H 0.000000 12 H 2.594585 0.000000 13 H 2.892874 4.182872 0.000000 14 H 1.762862 2.499831 2.314082 0.000000 15 C 3.783137 2.536541 3.293794 2.758780 0.000000 16 C 4.182399 3.637949 2.758707 3.293723 1.399337 17 C 5.599250 4.052880 4.964776 4.964758 2.304717 18 H 3.682443 2.414314 3.460011 2.329243 1.073214 19 H 4.471432 4.424794 2.329513 3.460107 2.260529 20 H 6.605350 4.930840 5.814887 5.814868 3.063778 21 H 5.643523 4.105495 5.346654 5.346610 2.951464 22 O 5.327022 4.448937 4.007391 4.631133 2.291411 23 O 4.804486 2.911302 4.631106 4.007326 1.411419 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.260635 3.241360 0.000000 19 H 1.073252 3.241287 2.828769 0.000000 20 H 3.063859 1.097153 3.844529 3.844381 0.000000 21 H 2.951463 1.097858 3.922026 3.922081 1.865074 22 O 1.411499 1.453045 3.293198 2.063482 2.074588 23 O 2.291416 1.453079 2.063455 3.293060 2.074610 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083336 2.328502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600630 -0.704366 1.452384 2 6 0 -0.600274 0.703600 1.452672 3 6 0 -0.990139 1.356600 0.291136 4 6 0 -2.080873 0.771668 -0.574086 5 6 0 -2.081203 -0.770900 -0.574471 6 6 0 -0.990983 -1.356738 0.290726 7 1 0 -0.138966 -1.250043 2.270028 8 1 0 -0.138428 1.248741 2.270555 9 1 0 -0.835553 2.429990 0.189322 10 1 0 -3.054279 1.137352 -0.182012 11 1 0 -3.054885 -1.136372 -0.182877 12 1 0 -0.836690 -2.430092 0.188304 13 1 0 -2.018444 1.157668 -1.608321 14 1 0 -2.018647 -1.156414 -1.608883 15 6 0 0.622535 -0.699439 -0.956047 16 6 0 0.622547 0.699898 -0.955576 17 6 0 2.404027 -0.000271 0.328153 18 1 0 0.294999 -1.414006 -1.686733 19 1 0 0.295527 1.414763 -1.686258 20 1 0 3.449583 -0.000292 -0.004349 21 1 0 2.237698 -0.000582 1.413338 22 8 0 1.749376 1.164186 -0.243520 23 8 0 1.749129 -1.164316 -0.244163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533688 1.0814108 0.9942710 ********************************************************************** 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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 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 -0.96427 -0.95368 1 1 C 1S 0.07831 0.31890 -0.02261 0.34733 -0.26098 2 1PX 0.00693 -0.04180 -0.00275 0.00623 -0.03276 3 1PY 0.01519 0.05630 0.01635 0.08231 -0.06047 4 1PZ -0.03268 -0.10650 0.01279 0.00621 -0.00121 5 2 C 1S 0.07833 0.31890 0.02251 0.34703 -0.26132 6 1PX 0.00693 -0.04182 0.00278 0.00623 -0.03269 7 1PY -0.01517 -0.05624 0.01638 -0.08253 0.06025 8 1PZ -0.03270 -0.10653 -0.01275 0.00630 -0.00102 9 3 C 1S 0.07849 0.34279 0.04734 0.07164 -0.02346 10 1PX 0.01942 -0.03428 0.01571 0.03910 -0.12764 11 1PY -0.02806 -0.10653 0.00222 -0.03785 0.01324 12 1PZ -0.00059 0.01493 -0.00397 0.14883 -0.11345 13 4 C 1S 0.05196 0.35855 0.01628 -0.16223 0.36123 14 1PX 0.01963 0.06176 0.00806 0.01082 -0.05273 15 1PY -0.00819 -0.05603 0.01027 0.02732 -0.06898 16 1PZ 0.00952 0.05334 0.00311 0.05524 -0.03088 17 5 C 1S 0.05196 0.35853 -0.01644 -0.16196 0.36165 18 1PX 0.01963 0.06177 -0.00807 0.01090 -0.05259 19 1PY 0.00818 0.05599 0.01024 -0.02752 0.06877 20 1PZ 0.00953 0.05337 -0.00313 0.05529 -0.03076 21 6 C 1S 0.07845 0.34275 -0.04744 0.07224 -0.02270 22 1PX 0.01941 -0.03421 -0.01566 0.03914 -0.12767 23 1PY 0.02805 0.10656 0.00217 0.03776 -0.01316 24 1PZ -0.00057 0.01497 0.00397 0.14886 -0.11349 25 7 H 1S 0.02533 0.09111 -0.01100 0.14479 -0.11114 26 8 H 1S 0.02534 0.09111 0.01098 0.14466 -0.11128 27 9 H 1S 0.02764 0.10994 0.02648 0.00886 -0.00950 28 10 H 1S 0.01688 0.13862 0.00625 -0.06361 0.16927 29 11 H 1S 0.01688 0.13860 -0.00631 -0.06349 0.16947 30 12 H 1S 0.02762 0.10992 -0.02650 0.00913 -0.00914 31 13 H 1S 0.02106 0.13600 0.00914 -0.09982 0.16253 32 14 H 1S 0.02106 0.13600 -0.00920 -0.09969 0.16272 33 15 C 1S 0.29775 0.08222 -0.15945 -0.34020 -0.26016 34 1PX 0.13710 -0.09796 -0.12175 0.00282 -0.00103 35 1PY 0.07170 0.01746 0.11273 -0.07182 -0.05844 36 1PZ 0.09578 -0.00359 -0.07635 0.05879 0.00776 37 16 C 1S 0.29771 0.08234 0.15947 -0.34029 -0.26029 38 1PX 0.13706 -0.09793 0.12181 0.00286 -0.00096 39 1PY -0.07180 -0.01738 0.11262 0.07172 0.05834 40 1PZ 0.09569 -0.00354 0.07641 0.05885 0.00779 41 17 C 1S 0.32743 -0.12254 0.00012 0.32596 0.30481 42 1PX -0.15188 0.02442 0.00000 0.02603 0.03260 43 1PY 0.00003 0.00003 0.24857 0.00001 0.00005 44 1PZ -0.11809 0.03798 0.00004 0.03215 0.00049 45 18 H 1S 0.07466 0.05560 -0.06661 -0.15763 -0.09778 46 19 H 1S 0.07466 0.05563 0.06660 -0.15772 -0.09790 47 20 H 1S 0.09841 -0.04772 0.00004 0.15058 0.14903 48 21 H 1S 0.10655 -0.03310 0.00004 0.16317 0.12529 49 22 O 1S 0.46972 -0.14642 0.62349 0.04742 0.07257 50 1PX -0.06624 -0.03279 -0.06256 0.16036 0.15759 51 1PY -0.21020 0.05234 -0.08804 -0.04671 -0.05146 52 1PZ -0.02419 -0.00930 -0.02665 0.13815 0.10532 53 23 O 1S 0.46987 -0.14666 -0.62336 0.04737 0.07243 54 1PX -0.06623 -0.03275 0.06258 0.16033 0.15751 55 1PY 0.21024 -0.05236 -0.08796 0.04658 0.05133 56 1PZ -0.02410 -0.00930 0.02665 0.13816 0.10532 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S -0.22649 -0.04017 -0.13038 0.27369 -0.19910 2 1PX 0.03163 0.01984 0.01669 0.02367 -0.07303 3 1PY 0.16122 -0.00343 0.08827 -0.18279 -0.22218 4 1PZ 0.09489 -0.00559 0.01040 -0.01483 -0.21609 5 2 C 1S 0.22644 -0.04024 0.13060 -0.27367 -0.19910 6 1PX -0.03157 0.01985 -0.01660 -0.02378 -0.07292 7 1PY 0.16128 0.00337 0.08807 -0.18283 0.22230 8 1PZ -0.09482 -0.00557 -0.01021 0.01481 -0.21600 9 3 C 1S 0.45041 -0.01736 0.08660 -0.05591 0.36696 10 1PX -0.02353 0.03110 -0.02992 -0.18349 0.01678 11 1PY 0.01794 -0.00426 -0.00691 0.00343 0.13521 12 1PZ 0.01945 -0.02974 0.10397 -0.23222 -0.02720 13 4 C 1S 0.24956 -0.05805 0.01006 0.35337 -0.14466 14 1PX 0.06397 0.03203 -0.00625 -0.02914 0.16666 15 1PY 0.14709 0.00949 0.00646 0.19062 0.15110 16 1PZ 0.05250 -0.01772 0.03328 -0.03594 0.11409 17 5 C 1S -0.24922 -0.05798 -0.00994 -0.35330 -0.14476 18 1PX -0.06396 0.03202 0.00614 0.02916 0.16660 19 1PY 0.14720 -0.00954 0.00661 0.19066 -0.15118 20 1PZ -0.05243 -0.01771 -0.03335 0.03600 0.11402 21 6 C 1S -0.45037 -0.01727 -0.08694 0.05577 0.36692 22 1PX 0.02337 0.03107 0.02984 0.18347 0.01682 23 1PY 0.01793 0.00423 -0.00673 0.00329 -0.13521 24 1PZ -0.01944 -0.02969 -0.10389 0.23227 -0.02728 25 7 H 1S -0.10204 -0.01393 -0.07689 0.17636 -0.13886 26 8 H 1S 0.10202 -0.01397 0.07701 -0.17634 -0.13886 27 9 H 1S 0.21565 -0.00749 0.02295 -0.02658 0.25166 28 10 H 1S 0.11734 -0.04289 0.01545 0.19982 -0.09834 29 11 H 1S -0.11716 -0.04284 -0.01537 -0.19978 -0.09842 30 12 H 1S -0.21565 -0.00743 -0.02319 0.02648 0.25166 31 13 H 1S 0.11800 -0.01048 -0.01807 0.21522 -0.09224 32 14 H 1S -0.11788 -0.01045 0.01814 -0.21517 -0.09227 33 15 C 1S -0.08364 0.24790 0.34480 0.06163 -0.04199 34 1PX 0.05071 -0.12911 0.02464 0.01350 -0.06118 35 1PY 0.05945 0.21368 -0.23459 -0.04144 -0.08091 36 1PZ -0.00324 -0.09952 -0.04247 0.01744 0.03656 37 16 C 1S 0.08284 0.24792 -0.34471 -0.06160 -0.04228 38 1PX -0.05079 -0.12912 -0.02471 -0.01349 -0.06126 39 1PY 0.05963 -0.21359 -0.23465 -0.04145 0.08069 40 1PZ 0.00340 -0.09966 0.04232 -0.01754 0.03668 41 17 C 1S 0.00048 0.44579 0.00004 0.00001 0.03930 42 1PX 0.00005 0.09704 0.00005 0.00002 0.02292 43 1PY -0.06682 -0.00009 0.28200 0.06817 0.00014 44 1PZ 0.00003 0.08246 0.00009 -0.00001 0.01777 45 18 H 1S -0.07503 0.10066 0.25993 0.02602 0.01417 46 19 H 1S 0.07468 0.10068 -0.25989 -0.02599 0.01391 47 20 H 1S 0.00023 0.23734 0.00002 0.00001 0.02862 48 21 H 1S 0.00023 0.23521 0.00003 -0.00002 0.01924 49 22 O 1S -0.09225 -0.37009 0.11789 0.03475 0.03693 50 1PX -0.05347 0.09853 0.30256 0.08121 0.01452 51 1PY 0.02191 -0.16919 -0.06454 -0.01492 0.03685 52 1PZ -0.02371 0.07991 0.23234 0.04213 0.03689 53 23 O 1S 0.09232 -0.36999 -0.11802 -0.03475 0.03685 54 1PX 0.05394 0.09859 -0.30258 -0.08117 0.01420 55 1PY 0.02203 0.16916 -0.06432 -0.01487 -0.03694 56 1PZ 0.02411 0.08005 -0.23240 -0.04218 0.03660 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60249 -0.58367 1 1 C 1S 0.05642 -0.00345 -0.03805 0.21859 -0.01545 2 1PX 0.08938 0.15541 -0.01918 0.04431 -0.08021 3 1PY -0.03118 -0.11691 0.17267 -0.12286 -0.05493 4 1PZ 0.16901 0.13712 -0.17096 0.14090 -0.04034 5 2 C 1S 0.05636 -0.00354 -0.03829 -0.21857 -0.01554 6 1PX 0.08937 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0.00000 0.00000 0.87367 49 22 O 1S 0.00000 0.00000 0.00000 1.85725 50 1PX 0.00000 0.00000 0.00000 0.00000 1.45279 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 23 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 1.40146 52 1PZ 0.00000 1.71443 53 23 O 1S 0.00000 0.00000 1.85723 54 1PX 0.00000 0.00000 0.00000 1.45280 55 1PY 0.00000 0.00000 0.00000 0.00000 1.40155 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 1PZ 1.71425 Gross orbital populations: 1 1 1 C 1S 1.10352 2 1PX 1.05075 3 1PY 1.00040 4 1PZ 1.01971 5 2 C 1S 1.10353 6 1PX 1.05089 7 1PY 1.00039 8 1PZ 1.01976 9 3 C 1S 1.12079 10 1PX 0.95942 11 1PY 1.04872 12 1PZ 0.96763 13 4 C 1S 1.08632 14 1PX 1.07748 15 1PY 1.00096 16 1PZ 1.09982 17 5 C 1S 1.08631 18 1PX 1.07752 19 1PY 1.00091 20 1PZ 1.09979 21 6 C 1S 1.12078 22 1PX 0.95954 23 1PY 1.04873 24 1PZ 0.96771 25 7 H 1S 0.85670 26 8 H 1S 0.85668 27 9 H 1S 0.86794 28 10 H 1S 0.85782 29 11 H 1S 0.85782 30 12 H 1S 0.86794 31 13 H 1S 0.87073 32 14 H 1S 0.87074 33 15 C 1S 1.12964 34 1PX 0.88919 35 1PY 0.97596 36 1PZ 0.99908 37 16 C 1S 1.12965 38 1PX 0.88915 39 1PY 0.97600 40 1PZ 0.99903 41 17 C 1S 1.12671 42 1PX 0.96819 43 1PY 0.68783 44 1PZ 1.00383 45 18 H 1S 0.82532 46 19 H 1S 0.82534 47 20 H 1S 0.87190 48 21 H 1S 0.87367 49 22 O 1S 1.85725 50 1PX 1.45279 51 1PY 1.40146 52 1PZ 1.71443 53 23 O 1S 1.85723 54 1PX 1.45280 55 1PY 1.40155 56 1PZ 1.71425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174374 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174558 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264580 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264528 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096768 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856695 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856681 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867944 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857824 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867935 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993871 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993838 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786555 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825319 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825338 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871903 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873672 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425924 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425837 Mulliken charges: 1 1 C -0.174374 2 C -0.174558 3 C -0.096567 4 C -0.264580 5 C -0.264528 6 C -0.096768 7 H 0.143305 8 H 0.143319 9 H 0.132056 10 H 0.142182 11 H 0.142176 12 H 0.132065 13 H 0.129267 14 H 0.129262 15 C 0.006129 16 C 0.006162 17 C 0.213445 18 H 0.174681 19 H 0.174662 20 H 0.128097 21 H 0.126328 22 O -0.425924 23 O -0.425837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031069 2 C -0.031240 3 C 0.035489 4 C 0.006869 5 C 0.006911 6 C 0.035297 15 C 0.180810 16 C 0.180823 17 C 0.467871 22 O -0.425924 23 O -0.425837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821408763055D+02 E-N=-6.880742959189D+02 KE=-3.752891140317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023685 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964274 -0.969563 5 O -0.953677 -0.967524 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735991 9 O -0.787714 -0.817665 10 O -0.765502 -0.794922 11 O -0.658268 -0.633349 12 O -0.634237 -0.606767 13 O -0.621555 -0.602758 14 O -0.602485 -0.640955 15 O -0.583671 -0.555583 16 O -0.567803 -0.543471 17 O -0.552642 -0.507344 18 O -0.528803 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493960 21 O -0.493851 -0.487836 22 O -0.486208 -0.342740 23 O -0.463795 -0.415797 24 O -0.461726 -0.470807 25 O -0.443940 -0.403961 26 O -0.429388 -0.448085 27 O -0.423915 -0.445387 28 O -0.388790 -0.382052 29 O -0.308449 -0.370855 30 O -0.298958 -0.302332 31 V 0.016330 -0.300407 32 V 0.017878 -0.285196 33 V 0.061142 -0.190745 34 V 0.083463 -0.151131 35 V 0.089343 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214547 38 V 0.148814 -0.227469 39 V 0.162428 -0.159820 40 V 0.168107 -0.154136 41 V 0.173744 -0.219008 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267241 45 V 0.192293 -0.245690 46 V 0.199764 -0.226002 47 V 0.207498 -0.259819 48 V 0.208362 -0.240234 49 V 0.212162 -0.257049 50 V 0.217984 -0.270276 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752891140317D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C9H12O2|MMN115|14-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full||exercise2_transitionstate_berry_endo_opt_trial1_p m6||0,1|C,-0.6768753379,0.8407613027,0.0122118775|C,-0.6763775424,-0.5 672036975,0.0100908371|C,-0.2808820664,-1.217980445,-1.1507886991|C,0. 8133872442,-0.6309139288,-2.0100810194|C,0.8127827095,0.9116523169,-2. 0078276985|C,-0.281682896,1.4953546633,-1.1465569874|H,-1.142552292,1. 3847602691,0.8286965267|H,-1.1415769023,-1.1140206041,0.8249498036|H,- 0.4343555482,-2.2912868793,-1.2551337053|H,1.7852375908,-0.9966857688, -1.6142460062|H,1.7844668841,1.2770370171,-1.6112218066|H,-0.436163787 9,2.5687895506,-1.2478394528|H,0.7558572945,-1.0151801825,-3.045245335 6|H,0.7546583759,1.298899497,-3.0418510449|C,-1.8891632546,0.839224205 7,-2.401717755|C,-1.8883278402,-0.560111337,-2.4036380664|C,-3.6760035 435,0.1367910989,-1.126763318|H,-1.5587689778,1.5552379423,-3.12969611 25|H,-1.5575816291,-1.2735276996,-3.134058439|H,-4.7200489657,0.136754 794,-1.4639773217|H,-3.5145701551,0.1353435818,-0.0408399559|O,-3.0180 740177,-1.0262930082,-1.6974673941|O,-3.0192379921,1.3022064515,-1.694 1289265||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061538|RMSD=6.524e- 009|RMSF=8.406e-006|Dipole=0.4551415,0.0007877,-0.3207466|PG=C01 [X(C9 H12O2)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:27:05 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.chk" --------------------------------------------------- exercise2_transitionstate_berry_endo_opt_trial1_pm6 --------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6768753379,0.8407613027,0.0122118775 C,0,-0.6763775424,-0.5672036975,0.0100908371 C,0,-0.2808820664,-1.217980445,-1.1507886991 C,0,0.8133872442,-0.6309139288,-2.0100810194 C,0,0.8127827095,0.9116523169,-2.0078276985 C,0,-0.281682896,1.4953546633,-1.1465569874 H,0,-1.142552292,1.3847602691,0.8286965267 H,0,-1.1415769023,-1.1140206041,0.8249498036 H,0,-0.4343555482,-2.2912868793,-1.2551337053 H,0,1.7852375908,-0.9966857688,-1.6142460062 H,0,1.7844668841,1.2770370171,-1.6112218066 H,0,-0.4361637879,2.5687895506,-1.2478394528 H,0,0.7558572945,-1.0151801825,-3.0452453356 H,0,0.7546583759,1.298899497,-3.0418510449 C,0,-1.8891632546,0.8392242057,-2.401717755 C,0,-1.8883278402,-0.560111337,-2.4036380664 C,0,-3.6760035435,0.1367910989,-1.126763318 H,0,-1.5587689778,1.5552379423,-3.1296961125 H,0,-1.5575816291,-1.2735276996,-3.134058439 H,0,-4.7200489657,0.136754794,-1.4639773217 H,0,-3.5145701551,0.1353435818,-0.0408399559 O,0,-3.0180740177,-1.0262930082,-1.6974673941 O,0,-3.0192379921,1.3022064515,-1.6941289265 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1416 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.3593 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1057 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.1424 calculate D2E/DX2 analytically ! ! R18 R(6,18) 2.3595 calculate D2E/DX2 analytically ! ! R19 R(14,18) 2.3292 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4114 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R24 R(16,22) 1.4115 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0972 calculate D2E/DX2 analytically ! ! R26 R(17,21) 1.0979 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.453 calculate D2E/DX2 analytically ! ! R28 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0436 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1453 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8897 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0404 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1475 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.89 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9989 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1221 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 97.5477 calculate D2E/DX2 analytically ! ! A10 A(2,3,19) 124.0392 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 115.5095 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 95.2551 calculate D2E/DX2 analytically ! ! A13 A(4,3,19) 85.5805 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 98.0998 calculate D2E/DX2 analytically ! ! A15 A(9,3,19) 79.6318 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8077 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 107.6417 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 111.0954 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.2059 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.4191 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.8086 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.2063 calculate D2E/DX2 analytically ! ! A24 A(4,5,14) 110.4192 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 107.6428 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 111.0942 calculate D2E/DX2 analytically ! ! A27 A(11,5,14) 105.3412 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.0068 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.1266 calculate D2E/DX2 analytically ! ! A30 A(1,6,15) 97.5282 calculate D2E/DX2 analytically ! ! A31 A(1,6,18) 124.0152 calculate D2E/DX2 analytically ! ! A32 A(5,6,12) 115.5117 calculate D2E/DX2 analytically ! ! A33 A(5,6,15) 95.2373 calculate D2E/DX2 analytically ! ! A34 A(5,6,18) 85.568 calculate D2E/DX2 analytically ! ! A35 A(12,6,15) 98.1016 calculate D2E/DX2 analytically ! ! A36 A(12,6,18) 79.6344 calculate D2E/DX2 analytically ! ! A37 A(5,14,18) 97.24 calculate D2E/DX2 analytically ! ! A38 A(6,15,16) 107.8553 calculate D2E/DX2 analytically ! ! A39 A(6,15,23) 101.9219 calculate D2E/DX2 analytically ! ! A40 A(16,15,18) 131.7631 calculate D2E/DX2 analytically ! ! A41 A(16,15,23) 109.2197 calculate D2E/DX2 analytically ! ! A42 A(18,15,23) 111.5739 calculate D2E/DX2 analytically ! ! A43 A(3,16,15) 107.8686 calculate D2E/DX2 analytically ! ! A44 A(3,16,22) 101.9247 calculate D2E/DX2 analytically ! ! A45 A(15,16,19) 131.7469 calculate D2E/DX2 analytically ! ! A46 A(15,16,22) 109.2147 calculate D2E/DX2 analytically ! ! A47 A(19,16,22) 111.5678 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 116.3555 calculate D2E/DX2 analytically ! ! A49 A(20,17,22) 108.0672 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 108.0666 calculate D2E/DX2 analytically ! ! A51 A(21,17,22) 108.7149 calculate D2E/DX2 analytically ! ! A52 A(21,17,23) 108.7119 calculate D2E/DX2 analytically ! ! A53 A(22,17,23) 106.4973 calculate D2E/DX2 analytically ! ! A54 A(6,18,14) 55.1058 calculate D2E/DX2 analytically ! ! A55 A(14,18,15) 101.9325 calculate D2E/DX2 analytically ! ! A56 A(16,22,17) 107.1301 calculate D2E/DX2 analytically ! ! A57 A(15,23,17) 107.1304 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0092 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.1199 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.1053 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0054 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.429 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.043 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,15) 65.0949 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,18) 70.9566 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 155.5413 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0133 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -103.9349 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,18) -98.0732 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 35.4497 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) -169.0622 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) -65.1052 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,19) -70.9663 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -155.5242 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.036 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,16) 103.921 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,19) 98.0598 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -33.737 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) 86.8078 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,13) -158.3402 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 169.6923 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -69.7629 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,13) 45.0891 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,5) 68.1165 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,10) -171.3387 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,13) -56.4867 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) 93.3952 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,10) -146.06 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,13) -31.208 calculate D2E/DX2 analytically ! ! D33 D(2,3,16,15) 57.2546 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,22) -57.6747 calculate D2E/DX2 analytically ! ! D35 D(4,3,16,15) -63.9884 calculate D2E/DX2 analytically ! ! D36 D(4,3,16,22) -178.9176 calculate D2E/DX2 analytically ! ! D37 D(9,3,16,15) 179.2727 calculate D2E/DX2 analytically ! ! D38 D(9,3,16,22) 64.3434 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,6) 0.0154 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,11) 119.6632 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,14) -124.956 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,6) -119.6304 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,11) 0.0175 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,14) 115.3982 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,6) 124.9875 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,11) -115.3646 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,14) 0.0162 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) 33.7092 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -169.6815 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,15) -68.1122 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,18) -93.3884 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,1) -86.8374 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,12) 69.7719 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,15) 171.3412 calculate D2E/DX2 analytically ! ! D55 D(11,5,6,18) 146.065 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,1) 158.3123 calculate D2E/DX2 analytically ! ! D57 D(14,5,6,12) -45.0784 calculate D2E/DX2 analytically ! ! D58 D(14,5,6,15) 56.4909 calculate D2E/DX2 analytically ! ! D59 D(14,5,6,18) 31.2147 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,18) 94.0967 calculate D2E/DX2 analytically ! ! D61 D(6,5,14,18) -31.8449 calculate D2E/DX2 analytically ! ! D62 D(11,5,14,18) -148.1199 calculate D2E/DX2 analytically ! ! D63 D(1,6,15,16) -57.2588 calculate D2E/DX2 analytically ! ! D64 D(1,6,15,23) 57.6696 calculate D2E/DX2 analytically ! ! D65 D(5,6,15,16) 63.9849 calculate D2E/DX2 analytically ! ! D66 D(5,6,15,23) 178.9133 calculate D2E/DX2 analytically ! ! D67 D(12,6,15,16) -179.2773 calculate D2E/DX2 analytically ! ! D68 D(12,6,15,23) -64.3488 calculate D2E/DX2 analytically ! ! D69 D(1,6,18,14) -139.8127 calculate D2E/DX2 analytically ! ! D70 D(5,6,18,14) -16.2505 calculate D2E/DX2 analytically ! ! D71 D(12,6,18,14) 100.7072 calculate D2E/DX2 analytically ! ! D72 D(5,14,18,6) 22.5882 calculate D2E/DX2 analytically ! ! D73 D(5,14,18,15) -25.2454 calculate D2E/DX2 analytically ! ! D74 D(6,15,16,3) 0.0029 calculate D2E/DX2 analytically ! ! D75 D(6,15,16,19) -103.594 calculate D2E/DX2 analytically ! ! D76 D(6,15,16,22) 110.0179 calculate D2E/DX2 analytically ! ! D77 D(18,15,16,3) 103.55 calculate D2E/DX2 analytically ! ! D78 D(18,15,16,19) -0.0469 calculate D2E/DX2 analytically ! ! D79 D(18,15,16,22) -146.435 calculate D2E/DX2 analytically ! ! D80 D(23,15,16,3) -110.0046 calculate D2E/DX2 analytically ! ! D81 D(23,15,16,19) 146.3985 calculate D2E/DX2 analytically ! ! D82 D(23,15,16,22) 0.0104 calculate D2E/DX2 analytically ! ! D83 D(16,15,18,14) -70.1083 calculate D2E/DX2 analytically ! ! D84 D(23,15,18,14) 144.0335 calculate D2E/DX2 analytically ! ! D85 D(6,15,23,17) -108.401 calculate D2E/DX2 analytically ! ! D86 D(16,15,23,17) 5.5199 calculate D2E/DX2 analytically ! ! D87 D(18,15,23,17) 159.2025 calculate D2E/DX2 analytically ! ! D88 D(3,16,22,17) 108.3989 calculate D2E/DX2 analytically ! ! D89 D(15,16,22,17) -5.5365 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,17) -159.1704 calculate D2E/DX2 analytically ! ! D91 D(20,17,22,16) 124.6493 calculate D2E/DX2 analytically ! ! D92 D(21,17,22,16) -108.2266 calculate D2E/DX2 analytically ! ! D93 D(23,17,22,16) 8.7478 calculate D2E/DX2 analytically ! ! D94 D(20,17,23,15) -124.6436 calculate D2E/DX2 analytically ! ! D95 D(21,17,23,15) 108.2347 calculate D2E/DX2 analytically ! ! D96 D(22,17,23,15) -8.7417 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 -0.676875 0.840761 0.012212 2 6 0 -0.676378 -0.567204 0.010091 3 6 0 -0.280882 -1.217980 -1.150789 4 6 0 0.813387 -0.630914 -2.010081 5 6 0 0.812783 0.911652 -2.007828 6 6 0 -0.281683 1.495355 -1.146557 7 1 0 -1.142552 1.384760 0.828697 8 1 0 -1.141577 -1.114021 0.824950 9 1 0 -0.434356 -2.291287 -1.255134 10 1 0 1.785238 -0.996686 -1.614246 11 1 0 1.784467 1.277037 -1.611222 12 1 0 -0.436164 2.568790 -1.247839 13 1 0 0.755857 -1.015180 -3.045245 14 1 0 0.754658 1.298899 -3.041851 15 6 0 -1.889163 0.839224 -2.401718 16 6 0 -1.888328 -0.560111 -2.403638 17 6 0 -3.676004 0.136791 -1.126763 18 1 0 -1.558769 1.555238 -3.129696 19 1 0 -1.557582 -1.273528 -3.134058 20 1 0 -4.720049 0.136755 -1.463977 21 1 0 -3.514570 0.135344 -0.040840 22 8 0 -3.018074 -1.026293 -1.697467 23 8 0 -3.019238 1.302206 -1.694129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407967 0.000000 3 C 2.397457 1.388369 0.000000 4 C 2.911422 2.510887 1.510118 0.000000 5 C 2.510910 2.911462 2.542824 1.542568 0.000000 6 C 1.388314 2.397450 2.713339 2.542808 1.510083 7 H 1.086019 2.167394 3.381582 3.993407 3.477504 8 H 2.167409 1.086008 2.157579 3.477453 3.993432 9 H 3.387434 2.152169 1.089233 2.209897 3.518625 10 H 3.476144 2.980348 2.128994 1.111291 2.177689 11 H 2.980617 3.476440 3.271510 2.177696 1.111293 12 H 2.152151 3.387410 3.791195 3.518592 2.209876 13 H 3.852958 3.403977 2.169083 1.105683 2.189100 14 H 3.403892 3.852863 3.314083 2.189104 1.105687 15 C 2.701241 3.043963 2.895424 3.101365 2.731466 16 C 3.044075 2.700919 2.141566 2.731147 3.101411 17 C 3.284450 3.284175 3.655521 4.639424 4.639600 18 H 3.340629 3.891225 3.638655 3.414663 2.701305 19 H 3.891642 3.340822 2.359323 2.701439 3.414972 20 H 4.361423 4.361160 4.651838 5.613062 5.613240 21 H 2.924541 2.924295 3.676984 4.816251 4.816397 22 O 3.448203 2.934290 2.797824 3.864472 4.304349 23 O 2.934483 3.447906 3.761004 4.304160 3.864624 6 7 8 9 10 6 C 0.000000 7 H 2.157534 0.000000 8 H 3.381582 2.498784 0.000000 9 H 3.791273 4.284532 2.492562 0.000000 10 H 3.271263 4.495688 3.811783 2.594523 0.000000 11 H 2.128979 3.812118 4.495978 4.216978 2.273725 12 H 1.089213 2.492571 4.284525 4.860082 4.216811 13 H 3.314256 4.936709 4.311431 2.499911 1.762874 14 H 2.169041 4.311371 4.936602 4.182768 2.893071 15 C 2.142412 3.360151 3.845183 3.637474 4.182332 16 C 2.895946 3.845347 3.359796 2.535758 3.782700 17 C 3.656159 3.435058 3.434681 4.052200 5.598890 18 H 2.359529 3.983864 4.789386 4.424256 4.471161 19 H 3.639339 4.789799 3.983999 2.414090 3.682514 20 H 4.652488 4.428584 4.428215 4.930129 6.605000 21 H 3.677472 2.818440 2.818084 4.104969 5.643143 22 O 3.761655 3.963870 3.145080 2.910579 4.804124 23 O 2.798455 3.145380 3.963524 4.448317 5.326751 11 12 13 14 15 11 H 0.000000 12 H 2.594585 0.000000 13 H 2.892874 4.182872 0.000000 14 H 1.762862 2.499831 2.314082 0.000000 15 C 3.783137 2.536541 3.293794 2.758780 0.000000 16 C 4.182399 3.637949 2.758707 3.293723 1.399337 17 C 5.599250 4.052880 4.964776 4.964758 2.304717 18 H 3.682443 2.414314 3.460011 2.329243 1.073214 19 H 4.471432 4.424794 2.329513 3.460107 2.260529 20 H 6.605350 4.930840 5.814887 5.814868 3.063778 21 H 5.643523 4.105495 5.346654 5.346610 2.951464 22 O 5.327022 4.448937 4.007391 4.631133 2.291411 23 O 4.804486 2.911302 4.631106 4.007326 1.411419 16 17 18 19 20 16 C 0.000000 17 C 2.304749 0.000000 18 H 2.260635 3.241360 0.000000 19 H 1.073252 3.241287 2.828769 0.000000 20 H 3.063859 1.097153 3.844529 3.844381 0.000000 21 H 2.951463 1.097858 3.922026 3.922081 1.865074 22 O 1.411499 1.453045 3.293198 2.063482 2.074588 23 O 2.291416 1.453079 2.063455 3.293060 2.074610 21 22 23 21 H 0.000000 22 O 2.083344 0.000000 23 O 2.083336 2.328502 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600630 -0.704366 1.452384 2 6 0 -0.600274 0.703600 1.452672 3 6 0 -0.990139 1.356600 0.291136 4 6 0 -2.080873 0.771668 -0.574086 5 6 0 -2.081203 -0.770900 -0.574471 6 6 0 -0.990983 -1.356738 0.290726 7 1 0 -0.138966 -1.250043 2.270028 8 1 0 -0.138428 1.248741 2.270555 9 1 0 -0.835553 2.429990 0.189322 10 1 0 -3.054279 1.137352 -0.182012 11 1 0 -3.054885 -1.136372 -0.182877 12 1 0 -0.836690 -2.430092 0.188304 13 1 0 -2.018444 1.157668 -1.608321 14 1 0 -2.018647 -1.156414 -1.608883 15 6 0 0.622535 -0.699439 -0.956047 16 6 0 0.622547 0.699898 -0.955576 17 6 0 2.404027 -0.000271 0.328153 18 1 0 0.294999 -1.414006 -1.686733 19 1 0 0.295527 1.414763 -1.686258 20 1 0 3.449583 -0.000292 -0.004349 21 1 0 2.237698 -0.000582 1.413338 22 8 0 1.749376 1.164186 -0.243520 23 8 0 1.749129 -1.164316 -0.244163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533688 1.0814108 0.9942710 Standard basis: VSTO-6G (5D, 7F) 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 382.1408763055 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise2\exercise2_transitionstate_berry_endo_opt_trial1_pm6.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=911121. 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) = -0.615376626325E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-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 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=4.08D+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=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.86D-07 Max=6.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.40D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=2.18D-08 Max=2.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.54D-09 Max=8.48D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 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 -0.96427 -0.95368 1 1 C 1S 0.07831 0.31890 -0.02261 0.34733 -0.26098 2 1PX 0.00693 -0.04180 -0.00275 0.00623 -0.03276 3 1PY 0.01519 0.05630 0.01635 0.08231 -0.06047 4 1PZ -0.03268 -0.10650 0.01279 0.00621 -0.00121 5 2 C 1S 0.07833 0.31890 0.02251 0.34703 -0.26132 6 1PX 0.00693 -0.04182 0.00278 0.00623 -0.03269 7 1PY -0.01517 -0.05624 0.01638 -0.08253 0.06025 8 1PZ -0.03270 -0.10653 -0.01275 0.00630 -0.00102 9 3 C 1S 0.07849 0.34279 0.04734 0.07164 -0.02346 10 1PX 0.01942 -0.03428 0.01571 0.03910 -0.12764 11 1PY -0.02806 -0.10653 0.00222 -0.03785 0.01324 12 1PZ -0.00059 0.01493 -0.00397 0.14883 -0.11345 13 4 C 1S 0.05196 0.35855 0.01628 -0.16223 0.36123 14 1PX 0.01963 0.06176 0.00806 0.01082 -0.05273 15 1PY -0.00819 -0.05603 0.01027 0.02732 -0.06898 16 1PZ 0.00952 0.05334 0.00311 0.05524 -0.03088 17 5 C 1S 0.05196 0.35853 -0.01644 -0.16196 0.36165 18 1PX 0.01963 0.06177 -0.00807 0.01090 -0.05259 19 1PY 0.00818 0.05599 0.01024 -0.02752 0.06877 20 1PZ 0.00953 0.05337 -0.00313 0.05529 -0.03076 21 6 C 1S 0.07845 0.34275 -0.04744 0.07224 -0.02270 22 1PX 0.01941 -0.03421 -0.01566 0.03914 -0.12767 23 1PY 0.02805 0.10656 0.00217 0.03776 -0.01316 24 1PZ -0.00057 0.01497 0.00397 0.14886 -0.11349 25 7 H 1S 0.02533 0.09111 -0.01100 0.14479 -0.11114 26 8 H 1S 0.02534 0.09111 0.01098 0.14466 -0.11128 27 9 H 1S 0.02764 0.10994 0.02648 0.00886 -0.00950 28 10 H 1S 0.01688 0.13862 0.00625 -0.06361 0.16927 29 11 H 1S 0.01688 0.13860 -0.00631 -0.06349 0.16947 30 12 H 1S 0.02762 0.10992 -0.02650 0.00913 -0.00914 31 13 H 1S 0.02106 0.13600 0.00914 -0.09982 0.16253 32 14 H 1S 0.02106 0.13600 -0.00920 -0.09969 0.16272 33 15 C 1S 0.29775 0.08222 -0.15945 -0.34020 -0.26016 34 1PX 0.13710 -0.09796 -0.12175 0.00282 -0.00103 35 1PY 0.07170 0.01746 0.11273 -0.07182 -0.05844 36 1PZ 0.09578 -0.00359 -0.07635 0.05879 0.00776 37 16 C 1S 0.29771 0.08234 0.15947 -0.34029 -0.26029 38 1PX 0.13706 -0.09793 0.12181 0.00286 -0.00096 39 1PY -0.07180 -0.01738 0.11262 0.07172 0.05834 40 1PZ 0.09569 -0.00354 0.07641 0.05885 0.00779 41 17 C 1S 0.32743 -0.12254 0.00012 0.32596 0.30481 42 1PX -0.15188 0.02442 0.00000 0.02603 0.03260 43 1PY 0.00003 0.00003 0.24857 0.00001 0.00005 44 1PZ -0.11809 0.03798 0.00004 0.03215 0.00049 45 18 H 1S 0.07466 0.05560 -0.06661 -0.15763 -0.09778 46 19 H 1S 0.07466 0.05563 0.06660 -0.15772 -0.09790 47 20 H 1S 0.09841 -0.04772 0.00004 0.15058 0.14903 48 21 H 1S 0.10655 -0.03310 0.00004 0.16317 0.12529 49 22 O 1S 0.46972 -0.14642 0.62349 0.04742 0.07257 50 1PX -0.06624 -0.03279 -0.06256 0.16036 0.15759 51 1PY -0.21020 0.05234 -0.08804 -0.04671 -0.05146 52 1PZ -0.02419 -0.00930 -0.02665 0.13815 0.10532 53 23 O 1S 0.46987 -0.14666 -0.62336 0.04737 0.07243 54 1PX -0.06623 -0.03275 0.06258 0.16033 0.15751 55 1PY 0.21024 -0.05236 -0.08796 0.04658 0.05133 56 1PZ -0.02410 -0.00930 0.02665 0.13816 0.10532 6 7 8 9 10 O O O O O Eigenvalues -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 1 1 C 1S -0.22649 -0.04017 -0.13038 0.27369 -0.19910 2 1PX 0.03163 0.01984 0.01669 0.02367 -0.07303 3 1PY 0.16122 -0.00343 0.08827 -0.18279 -0.22218 4 1PZ 0.09489 -0.00559 0.01040 -0.01483 -0.21609 5 2 C 1S 0.22644 -0.04024 0.13060 -0.27367 -0.19910 6 1PX -0.03157 0.01985 -0.01660 -0.02378 -0.07292 7 1PY 0.16128 0.00337 0.08807 -0.18283 0.22230 8 1PZ -0.09482 -0.00557 -0.01021 0.01481 -0.21600 9 3 C 1S 0.45041 -0.01736 0.08660 -0.05591 0.36696 10 1PX -0.02353 0.03110 -0.02992 -0.18349 0.01678 11 1PY 0.01794 -0.00426 -0.00691 0.00343 0.13521 12 1PZ 0.01945 -0.02974 0.10397 -0.23222 -0.02720 13 4 C 1S 0.24956 -0.05805 0.01006 0.35337 -0.14466 14 1PX 0.06397 0.03203 -0.00625 -0.02914 0.16666 15 1PY 0.14709 0.00949 0.00646 0.19062 0.15110 16 1PZ 0.05250 -0.01772 0.03328 -0.03594 0.11409 17 5 C 1S -0.24922 -0.05798 -0.00994 -0.35330 -0.14476 18 1PX -0.06396 0.03202 0.00614 0.02916 0.16660 19 1PY 0.14720 -0.00954 0.00661 0.19066 -0.15118 20 1PZ -0.05243 -0.01771 -0.03335 0.03600 0.11402 21 6 C 1S -0.45037 -0.01727 -0.08694 0.05577 0.36692 22 1PX 0.02337 0.03107 0.02984 0.18347 0.01682 23 1PY 0.01793 0.00423 -0.00673 0.00329 -0.13521 24 1PZ -0.01944 -0.02969 -0.10389 0.23227 -0.02728 25 7 H 1S -0.10204 -0.01393 -0.07689 0.17636 -0.13886 26 8 H 1S 0.10202 -0.01397 0.07701 -0.17634 -0.13886 27 9 H 1S 0.21565 -0.00749 0.02295 -0.02658 0.25166 28 10 H 1S 0.11734 -0.04289 0.01545 0.19982 -0.09834 29 11 H 1S -0.11716 -0.04284 -0.01537 -0.19978 -0.09842 30 12 H 1S -0.21565 -0.00743 -0.02319 0.02648 0.25166 31 13 H 1S 0.11800 -0.01048 -0.01807 0.21522 -0.09224 32 14 H 1S -0.11788 -0.01045 0.01814 -0.21517 -0.09227 33 15 C 1S -0.08364 0.24790 0.34480 0.06163 -0.04199 34 1PX 0.05071 -0.12911 0.02464 0.01350 -0.06118 35 1PY 0.05945 0.21368 -0.23459 -0.04144 -0.08091 36 1PZ -0.00324 -0.09952 -0.04247 0.01744 0.03656 37 16 C 1S 0.08284 0.24792 -0.34471 -0.06160 -0.04228 38 1PX -0.05079 -0.12912 -0.02471 -0.01349 -0.06126 39 1PY 0.05963 -0.21359 -0.23465 -0.04145 0.08069 40 1PZ 0.00340 -0.09966 0.04232 -0.01754 0.03668 41 17 C 1S 0.00048 0.44579 0.00004 0.00001 0.03930 42 1PX 0.00005 0.09704 0.00005 0.00002 0.02292 43 1PY -0.06682 -0.00009 0.28200 0.06817 0.00014 44 1PZ 0.00003 0.08246 0.00009 -0.00001 0.01777 45 18 H 1S -0.07503 0.10066 0.25993 0.02602 0.01417 46 19 H 1S 0.07468 0.10068 -0.25989 -0.02599 0.01391 47 20 H 1S 0.00023 0.23734 0.00002 0.00001 0.02862 48 21 H 1S 0.00023 0.23521 0.00003 -0.00002 0.01924 49 22 O 1S -0.09225 -0.37009 0.11789 0.03475 0.03693 50 1PX -0.05347 0.09853 0.30256 0.08121 0.01452 51 1PY 0.02191 -0.16919 -0.06454 -0.01492 0.03685 52 1PZ -0.02371 0.07991 0.23234 0.04213 0.03689 53 23 O 1S 0.09232 -0.36999 -0.11802 -0.03475 0.03685 54 1PX 0.05394 0.09859 -0.30258 -0.08117 0.01420 55 1PY 0.02203 0.16916 -0.06432 -0.01487 -0.03694 56 1PZ 0.02411 0.08005 -0.23240 -0.04218 0.03660 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60249 -0.58367 1 1 C 1S 0.05642 -0.00345 -0.03805 0.21859 -0.01545 2 1PX 0.08938 0.15541 -0.01918 0.04431 -0.08021 3 1PY -0.03118 -0.11691 0.17267 -0.12286 -0.05493 4 1PZ 0.16901 0.13712 -0.17096 0.14090 -0.04034 5 2 C 1S 0.05636 -0.00354 -0.03829 -0.21857 -0.01554 6 1PX 0.08937 0.15546 -0.01928 -0.04434 -0.08015 7 1PY 0.03104 0.11671 -0.17274 -0.12273 0.05495 8 1PZ 0.16901 0.13713 -0.17114 -0.14086 -0.04034 9 3 C 1S -0.01958 0.00393 -0.05521 0.21928 -0.01726 10 1PX 0.04725 0.08968 0.03969 0.04700 -0.05512 11 1PY 0.14474 0.18801 -0.24649 0.16950 -0.00412 12 1PZ -0.05188 -0.04193 -0.07124 -0.13966 0.12707 13 4 C 1S -0.00593 0.01753 -0.00528 -0.17284 0.00359 14 1PX -0.00575 -0.06962 0.17211 0.17831 -0.25753 15 1PY 0.06731 0.07309 -0.13847 -0.06656 -0.01841 16 1PZ -0.14639 -0.15188 -0.00251 0.06932 0.26318 17 5 C 1S -0.00586 0.01754 -0.00514 0.17285 0.00366 18 1PX -0.00581 -0.06967 0.17203 -0.17834 -0.25757 19 1PY -0.06727 -0.07298 0.13834 -0.06649 0.01837 20 1PZ -0.14644 -0.15191 -0.00248 -0.06948 0.26320 21 6 C 1S -0.01965 0.00390 -0.05541 -0.21924 -0.01728 22 1PX 0.04717 0.08957 0.03973 -0.04693 -0.05523 23 1PY -0.14467 -0.18804 0.24665 0.16937 0.00429 24 1PZ -0.05188 -0.04194 -0.07096 0.13974 0.12712 25 7 H 1S 0.14209 0.14873 -0.16078 0.23334 -0.03039 26 8 H 1S 0.14205 0.14864 -0.16101 -0.23328 -0.03044 27 9 H 1S 0.09551 0.13326 -0.17533 0.23895 -0.02340 28 10 H 1S -0.01661 0.03089 -0.13476 -0.18358 0.21549 29 11 H 1S -0.01653 0.03093 -0.13462 0.18360 0.21552 30 12 H 1S 0.09543 0.13325 -0.17552 -0.23889 -0.02358 31 13 H 1S 0.11122 0.11456 -0.02563 -0.13288 -0.18414 32 14 H 1S 0.11128 0.11455 -0.02549 0.13293 -0.18415 33 15 C 1S 0.06103 -0.01202 0.03055 -0.04220 0.04328 34 1PX -0.09792 -0.01026 -0.16212 0.12399 0.17884 35 1PY -0.25556 -0.00604 -0.10669 0.03083 -0.14735 36 1PZ -0.21787 0.18946 0.04902 0.05846 0.02761 37 16 C 1S 0.06104 -0.01203 0.03060 0.04211 0.04330 38 1PX -0.09786 -0.01028 -0.16209 -0.12393 0.17884 39 1PY 0.25570 0.00592 0.10666 0.03079 0.14734 40 1PZ -0.21774 0.18949 0.04912 -0.05833 0.02762 41 17 C 1S 0.09630 0.00948 0.03684 -0.00003 0.12411 42 1PX 0.26678 -0.28869 -0.05812 0.00005 0.19093 43 1PY -0.00005 -0.00004 -0.00008 0.16704 -0.00008 44 1PZ 0.09167 0.34009 0.35274 -0.00022 0.27746 45 18 H 1S 0.25943 -0.07170 0.07376 -0.09685 0.02679 46 19 H 1S 0.25943 -0.07176 0.07370 0.09668 0.02690 47 20 H 1S 0.19930 -0.24038 -0.08241 0.00005 0.13925 48 21 H 1S 0.09470 0.25504 0.25133 -0.00020 0.23567 49 22 O 1S 0.14879 -0.06998 0.10820 -0.02496 -0.07301 50 1PX 0.08784 -0.24892 -0.10147 0.14156 -0.24224 51 1PY 0.26455 -0.04493 0.20129 -0.04066 0.08588 52 1PZ -0.05525 0.19885 0.18923 0.12612 -0.14509 53 23 O 1S 0.14880 -0.06998 0.10821 0.02482 -0.07302 54 1PX 0.08780 -0.24896 -0.10152 -0.14141 -0.24229 55 1PY -0.26457 0.04487 -0.20142 -0.04029 -0.08574 56 1PZ -0.05540 0.19882 0.18915 -0.12629 -0.14521 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 C 1S -0.09958 0.00551 0.00211 0.02654 -0.04418 2 1PX -0.06427 0.04410 0.01793 -0.14614 0.11350 3 1PY 0.05505 0.05103 -0.29061 0.02207 -0.18235 4 1PZ -0.09876 -0.07290 -0.24691 -0.25107 0.18371 5 2 C 1S 0.09960 0.00553 0.00217 -0.02640 -0.04428 6 1PX 0.06432 0.04407 0.01816 0.14566 0.11412 7 1PY 0.05479 -0.05102 0.29073 0.02164 0.18228 8 1PZ 0.09885 -0.07291 -0.24676 0.25061 0.18466 9 3 C 1S -0.12095 0.01413 -0.01831 -0.07815 0.01467 10 1PX 0.05739 0.08515 0.27318 0.11102 -0.04586 11 1PY -0.06464 -0.03487 -0.03112 0.41152 -0.01475 12 1PZ -0.00119 -0.04449 0.29778 -0.09864 -0.10358 13 4 C 1S 0.03415 0.01711 -0.01053 -0.03497 0.05844 14 1PX -0.03122 0.17936 -0.21819 -0.07759 0.14368 15 1PY 0.00622 -0.04687 -0.24536 0.01413 -0.19071 16 1PZ -0.10708 -0.24152 -0.20754 -0.22377 0.14731 17 5 C 1S -0.03415 0.01706 -0.01053 0.03483 0.05856 18 1PX 0.03141 0.17948 -0.21809 0.07734 0.14399 19 1PY 0.00615 0.04693 0.24555 0.01376 0.19062 20 1PZ 0.10705 -0.24148 -0.20740 0.22326 0.14828 21 6 C 1S 0.12095 0.01414 -0.01828 0.07812 0.01493 22 1PX -0.05745 0.08521 0.27314 -0.11074 -0.04631 23 1PY -0.06455 0.03479 0.03079 0.41155 0.01623 24 1PZ 0.00096 -0.04452 0.29784 0.09924 -0.10318 25 7 H 1S -0.14112 -0.04155 -0.02457 -0.18074 0.18458 26 8 H 1S 0.14110 -0.04153 -0.02447 0.18028 0.18520 27 9 H 1S -0.09700 -0.00480 -0.02653 0.28397 -0.00511 28 10 H 1S 0.01162 -0.17566 0.02266 -0.02207 -0.07008 29 11 H 1S -0.01176 -0.17571 0.02272 0.02203 -0.07000 30 12 H 1S 0.09697 -0.00473 -0.02646 -0.28401 -0.00610 31 13 H 1S 0.09832 0.15927 0.06644 0.13853 -0.12642 32 14 H 1S -0.09829 0.15927 0.06638 -0.13813 -0.12694 33 15 C 1S -0.18092 -0.06141 0.02388 0.06237 0.04916 34 1PX 0.19499 0.18868 -0.07546 -0.00118 -0.04463 35 1PY 0.11140 -0.14510 0.07101 -0.01458 0.28133 36 1PZ 0.22527 0.20785 0.01172 -0.01430 0.16316 37 16 C 1S 0.18091 -0.06144 0.02397 -0.06261 0.04889 38 1PX -0.19490 0.18871 -0.07552 0.00137 -0.04472 39 1PY 0.11158 0.14494 -0.07098 -0.01328 -0.28148 40 1PZ -0.22521 0.20805 0.01168 0.01353 0.16309 41 17 C 1S 0.00001 0.09145 -0.02494 0.00011 -0.05314 42 1PX 0.00006 0.28156 0.06764 -0.00074 0.29759 43 1PY 0.32442 -0.00009 0.00010 -0.07701 -0.00024 44 1PZ 0.00019 -0.06251 -0.04605 -0.00019 0.05257 45 18 H 1S -0.30391 -0.09519 -0.01370 0.03400 -0.18964 46 19 H 1S 0.30389 -0.09530 -0.01364 -0.03314 -0.18982 47 20 H 1S 0.00000 0.25976 0.04673 -0.00045 0.18398 48 21 H 1S 0.00007 -0.02237 -0.05662 0.00001 -0.01620 49 22 O 1S -0.07568 -0.13707 0.04704 0.04397 0.09165 50 1PX 0.26897 -0.22110 0.06213 -0.01507 -0.01143 51 1PY -0.11730 -0.07368 0.07414 0.12600 0.21979 52 1PZ 0.16602 -0.25080 0.05360 0.01564 0.01371 53 23 O 1S 0.07567 -0.13714 0.04713 -0.04442 0.09140 54 1PX -0.26907 -0.22093 0.06209 0.01517 -0.01145 55 1PY -0.11724 0.07396 -0.07435 0.12712 -0.21912 56 1PZ -0.16610 -0.25078 0.05345 -0.01561 0.01354 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 1 1 C 1S 0.02569 -0.01413 -0.02702 0.02856 0.03400 2 1PX -0.02543 0.04237 -0.04162 -0.23686 0.01102 3 1PY 0.24704 0.00544 -0.00346 -0.15534 -0.01104 4 1PZ -0.10707 0.01557 0.07922 0.02178 0.03179 5 2 C 1S 0.02565 0.01415 0.02686 0.02869 -0.03403 6 1PX -0.02536 -0.04251 0.04296 -0.23656 -0.01073 7 1PY -0.24697 0.00567 -0.00441 0.15542 -0.01132 8 1PZ -0.10689 -0.01566 -0.07932 0.02143 -0.03191 9 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870733 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993871 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993838 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786555 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825319 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825338 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871903 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873672 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425924 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425837 Mulliken charges: 1 1 C -0.174374 2 C -0.174558 3 C -0.096567 4 C -0.264580 5 C -0.264528 6 C -0.096768 7 H 0.143305 8 H 0.143319 9 H 0.132056 10 H 0.142182 11 H 0.142176 12 H 0.132065 13 H 0.129267 14 H 0.129262 15 C 0.006129 16 C 0.006162 17 C 0.213445 18 H 0.174681 19 H 0.174662 20 H 0.128097 21 H 0.126328 22 O -0.425924 23 O -0.425837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031069 2 C -0.031240 3 C 0.035489 4 C 0.006869 5 C 0.006911 6 C 0.035297 15 C 0.180810 16 C 0.180823 17 C 0.467871 22 O -0.425924 23 O -0.425837 APT charges: 1 1 C -0.220304 2 C -0.220793 3 C -0.033664 4 C -0.275298 5 C -0.275273 6 C -0.033964 7 H 0.156487 8 H 0.156532 9 H 0.124010 10 H 0.137788 11 H 0.137794 12 H 0.123956 13 H 0.120276 14 H 0.120275 15 C 0.147844 16 C 0.147355 17 C 0.387587 18 H 0.159896 19 H 0.160004 20 H 0.104251 21 H 0.060215 22 O -0.592358 23 O -0.592561 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063818 2 C -0.064261 3 C 0.090346 4 C -0.017234 5 C -0.017204 6 C 0.089992 15 C 0.307740 16 C 0.307359 17 C 0.552052 22 O -0.592358 23 O -0.592561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1532 Y= 0.0001 Z= -0.8205 Tot= 1.4153 N-N= 3.821408763055D+02 E-N=-6.880742959225D+02 KE=-3.752891140128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165562 -1.023685 2 O -1.086774 -1.118413 3 O -1.057416 -0.868342 4 O -0.964274 -0.969563 5 O -0.953677 -0.967524 6 O -0.944927 -0.984038 7 O -0.867811 -0.803183 8 O -0.801068 -0.735991 9 O -0.787714 -0.817665 10 O -0.765502 -0.794922 11 O -0.658268 -0.633349 12 O -0.634237 -0.606767 13 O -0.621555 -0.602758 14 O -0.602485 -0.640955 15 O -0.583671 -0.555583 16 O -0.567803 -0.543471 17 O -0.552642 -0.507344 18 O -0.528803 -0.499503 19 O -0.502937 -0.527589 20 O -0.499281 -0.493960 21 O -0.493851 -0.487836 22 O -0.486208 -0.342740 23 O -0.463795 -0.415797 24 O -0.461726 -0.470807 25 O -0.443940 -0.403961 26 O -0.429388 -0.448085 27 O -0.423915 -0.445387 28 O -0.388790 -0.382052 29 O -0.308449 -0.370855 30 O -0.298958 -0.302332 31 V 0.016330 -0.300407 32 V 0.017878 -0.285196 33 V 0.061142 -0.190745 34 V 0.083463 -0.151131 35 V 0.089343 -0.257392 36 V 0.113456 -0.133735 37 V 0.143964 -0.214547 38 V 0.148814 -0.227469 39 V 0.162428 -0.159820 40 V 0.168107 -0.154136 41 V 0.173744 -0.219008 42 V 0.184887 -0.270748 43 V 0.185579 -0.196649 44 V 0.188630 -0.267241 45 V 0.192293 -0.245690 46 V 0.199764 -0.226002 47 V 0.207498 -0.259819 48 V 0.208362 -0.240234 49 V 0.212162 -0.257049 50 V 0.217984 -0.270276 51 V 0.219140 -0.261648 52 V 0.227082 -0.263245 53 V 0.230032 -0.261824 54 V 0.236028 -0.243490 55 V 0.239532 -0.246724 56 V 0.241072 -0.215543 Total kinetic energy from orbitals=-3.752891140128D+01 Exact polarizability: 83.332 0.003 86.558 -2.901 0.009 76.886 Approx polarizability: 57.132 0.004 83.072 -0.866 0.013 68.595 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -936.0663 -2.2077 -1.5114 -0.0165 0.0706 0.6394 Low frequencies --- 2.5807 77.0659 127.1916 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3988474 6.6541899 9.7275418 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -936.0663 77.0658 127.1916 Red. masses -- 6.6526 3.9372 4.6137 Frc consts -- 3.4344 0.0138 0.0440 IR Inten -- 0.6451 0.0855 0.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 2 6 0.03 -0.11 0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 3 6 0.23 -0.07 -0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 4 6 -0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 5 6 -0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 6 6 0.23 0.07 -0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 7 1 -0.20 -0.05 0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 8 1 -0.20 0.05 0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 9 1 0.03 -0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 10 1 0.03 0.02 0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 11 1 0.03 -0.02 0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 12 1 0.03 0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 13 1 -0.07 -0.01 -0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 14 1 -0.07 0.01 -0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 15 6 -0.24 -0.13 0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 16 6 -0.24 0.13 0.22 0.05 0.07 0.05 -0.04 0.12 0.08 17 6 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.00 0.02 0.00 18 1 0.28 0.13 -0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 19 1 0.28 -0.13 -0.30 0.08 0.18 0.15 0.16 0.12 -0.03 20 1 -0.02 0.00 -0.01 0.00 -0.15 0.00 0.00 0.04 0.00 21 1 0.00 0.00 -0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 22 8 0.00 -0.01 -0.01 0.03 -0.06 0.16 0.01 0.06 0.11 23 8 0.00 0.01 -0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.5994 182.4374 203.9621 Red. masses -- 2.9485 2.2861 3.5201 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2264 0.0947 7.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.05 -0.07 -0.04 -0.13 0.00 0.12 2 6 0.14 0.00 -0.06 -0.05 -0.07 0.04 -0.13 0.00 0.12 3 6 0.05 0.00 -0.03 -0.05 -0.01 0.08 0.01 0.00 0.07 4 6 -0.01 0.00 0.05 0.09 0.01 -0.10 0.08 0.00 -0.02 5 6 -0.01 0.00 0.05 -0.09 0.01 0.10 0.08 0.00 -0.02 6 6 0.05 0.00 -0.03 0.05 -0.01 -0.08 0.01 0.00 0.07 7 1 0.20 0.00 -0.10 0.12 -0.09 -0.09 -0.25 0.00 0.19 8 1 0.20 0.00 -0.10 -0.12 -0.09 0.09 -0.25 0.00 0.19 9 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 -0.01 0.09 10 1 0.02 0.00 0.13 0.03 0.17 -0.40 0.05 0.00 -0.10 11 1 0.02 0.00 0.13 -0.03 0.17 0.40 0.05 0.00 -0.10 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 0.01 0.09 13 1 -0.09 0.00 0.05 0.39 -0.13 -0.14 0.17 0.00 -0.02 14 1 -0.09 0.00 0.05 -0.39 -0.13 0.14 0.17 0.00 -0.02 15 6 0.01 0.00 -0.09 -0.04 0.02 0.03 -0.02 0.00 0.00 16 6 0.01 0.00 -0.09 0.04 0.02 -0.03 -0.02 0.00 0.00 17 6 -0.22 0.00 0.21 0.00 0.03 0.00 -0.11 0.00 0.08 18 1 0.04 0.00 -0.10 0.02 0.04 -0.01 -0.08 0.00 0.02 19 1 0.04 0.00 -0.10 -0.02 0.04 0.01 -0.08 0.00 0.02 20 1 -0.12 0.00 0.54 0.00 -0.06 0.00 0.01 0.00 0.47 21 1 -0.56 0.00 0.16 0.00 0.13 0.00 -0.52 0.00 0.02 22 8 -0.05 -0.01 0.00 0.07 0.02 -0.10 0.10 -0.01 -0.19 23 8 -0.05 0.01 0.00 -0.07 0.02 0.10 0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7413 256.3757 359.3526 Red. masses -- 4.4985 4.4624 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0084 6.4273 2.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 2 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 3 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 4 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 5 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 6 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 7 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 8 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 9 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 10 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 11 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 12 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 13 1 0.28 0.01 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 14 1 -0.28 0.01 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 15 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 16 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 17 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 18 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 19 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 20 1 0.00 0.30 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 21 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 22 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 0.03 -0.01 -0.04 23 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 10 11 12 A A A Frequencies -- 456.2466 527.1976 535.0059 Red. masses -- 2.5008 5.0138 4.4473 Frc consts -- 0.3067 0.8210 0.7500 IR Inten -- 0.5442 1.2029 1.6771 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 0.12 -0.11 0.06 2 6 -0.19 0.02 0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 3 6 0.07 -0.02 -0.05 0.11 0.03 0.10 0.00 -0.05 -0.08 4 6 0.00 0.03 0.01 0.16 -0.18 0.12 -0.06 0.09 -0.04 5 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 6 6 -0.07 -0.02 0.05 -0.11 0.03 -0.10 0.00 -0.05 0.08 7 1 0.56 0.08 -0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 8 1 -0.56 0.08 0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 9 1 0.07 -0.01 -0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 10 1 0.05 0.02 0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 11 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 12 1 -0.07 -0.01 0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 13 1 -0.12 0.05 0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 14 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 15 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 16 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 -0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 19 1 -0.02 -0.03 0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 23 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 13 14 15 A A A Frequencies -- 569.9085 695.6773 769.0922 Red. masses -- 5.8598 6.8212 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3531 0.4107 16.3051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 4 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 5 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 6 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 7 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 8 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 9 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 10 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.10 0.25 -0.35 11 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.10 -0.25 -0.35 12 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 13 1 -0.07 -0.04 0.08 -0.03 0.01 0.00 0.36 -0.26 -0.02 14 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 15 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 16 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 17 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 18 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 19 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 20 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 23 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1686 788.7112 824.0778 Red. masses -- 5.5396 1.1473 2.2543 Frc consts -- 1.9764 0.4205 0.9020 IR Inten -- 1.1541 50.1424 16.0471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 2 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 3 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 4 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 5 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 6 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 7 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 8 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 9 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 10 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 11 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 12 1 0.27 0.13 -0.24 0.40 0.09 -0.25 0.21 0.16 -0.19 13 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 14 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.10 -0.05 0.00 15 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 16 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 19 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 20 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 23 8 0.16 -0.14 0.09 -0.01 0.01 -0.01 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.8136 862.1581 931.7766 Red. masses -- 1.3652 1.1630 1.6621 Frc consts -- 0.5960 0.5093 0.8502 IR Inten -- 18.4712 14.0061 1.7921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.04 -0.04 0.01 0.04 -0.11 0.04 -0.03 2 6 0.00 -0.04 -0.04 -0.05 -0.01 0.03 0.11 0.04 0.03 3 6 -0.01 0.07 0.01 -0.03 0.03 0.02 0.01 -0.08 -0.01 4 6 0.02 -0.02 0.02 0.02 0.01 -0.01 -0.02 0.03 -0.06 5 6 -0.02 -0.02 -0.01 0.02 -0.01 -0.02 0.02 0.03 0.06 6 6 0.01 0.07 -0.01 -0.03 -0.02 0.02 -0.01 -0.08 0.01 7 1 -0.01 -0.06 0.03 0.35 0.05 -0.15 0.26 0.07 -0.21 8 1 -0.04 -0.05 -0.01 0.35 -0.05 -0.15 -0.26 0.07 0.21 9 1 -0.18 0.10 0.13 -0.11 0.04 0.11 -0.48 0.03 0.26 10 1 0.01 -0.05 0.02 -0.01 -0.14 0.08 0.04 0.06 0.08 11 1 -0.01 -0.06 -0.03 -0.01 0.14 0.08 -0.04 0.06 -0.08 12 1 0.19 0.11 -0.15 -0.09 -0.03 0.10 0.49 0.03 -0.27 13 1 0.02 -0.03 0.01 -0.08 0.11 0.03 -0.16 0.07 -0.05 14 1 -0.01 -0.01 -0.02 -0.08 -0.12 0.03 0.16 0.07 0.05 15 6 0.06 -0.01 -0.02 0.00 -0.02 -0.02 -0.01 -0.02 0.01 16 6 -0.06 -0.01 0.03 -0.01 0.02 -0.01 0.01 -0.02 -0.01 17 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 18 1 -0.42 -0.27 0.45 0.33 0.15 -0.33 -0.04 -0.01 0.02 19 1 0.38 -0.25 -0.40 0.37 -0.17 -0.38 0.04 -0.01 -0.02 20 1 0.00 -0.06 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 8 0.03 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 945.5573 958.4791 970.0130 Red. masses -- 1.4368 1.4857 2.0521 Frc consts -- 0.7569 0.8041 1.1377 IR Inten -- 0.0784 0.0000 56.4882 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 2 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 3 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 4 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 5 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 6 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 7 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 8 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.01 0.00 0.00 9 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 10 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 11 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 12 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 13 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 14 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 15 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 16 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 17 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 18 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 19 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.39 0.30 0.14 20 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 21 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 23 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3992 997.4101 1006.3346 Red. masses -- 1.4932 2.3952 1.6743 Frc consts -- 0.8665 1.4039 0.9990 IR Inten -- 0.7628 4.0098 0.6895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.02 0.03 2 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 3 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 4 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 5 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 6 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 7 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 8 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 9 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 10 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 11 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 12 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 13 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 14 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 15 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 16 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 17 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 18 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 19 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 20 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 21 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 22 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 23 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7804 1043.7075 1049.4070 Red. masses -- 1.1222 1.7904 2.1144 Frc consts -- 0.7107 1.1491 1.3719 IR Inten -- 4.8425 35.4822 12.8430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 3 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 4 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 5 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 6 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 7 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 8 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 9 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 10 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 11 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 12 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 13 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 14 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 15 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 16 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 17 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 18 1 -0.17 0.09 -0.04 -0.40 0.42 -0.21 0.11 0.04 -0.08 19 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 -0.11 0.04 0.08 20 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 21 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 22 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 23 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.7044 1091.6354 1111.7111 Red. masses -- 3.9902 2.7108 1.7738 Frc consts -- 2.6651 1.9033 1.2916 IR Inten -- 0.2481 21.4323 15.6214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.03 -0.02 -0.02 0.07 -0.08 2 6 0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.02 -0.07 -0.08 3 6 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.01 4 6 0.05 0.00 0.02 0.02 0.00 0.04 0.02 0.06 0.06 5 6 -0.05 0.00 -0.02 0.02 0.00 0.04 0.02 -0.06 0.06 6 6 0.04 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.08 -0.01 7 1 0.08 0.14 0.08 -0.04 -0.01 -0.03 -0.07 0.02 -0.08 8 1 -0.08 0.14 -0.08 -0.04 0.01 -0.03 -0.07 -0.02 -0.08 9 1 0.06 -0.03 -0.02 0.13 -0.03 0.02 0.14 -0.06 0.37 10 1 0.08 0.07 0.07 -0.18 -0.34 -0.13 -0.12 -0.20 -0.07 11 1 -0.08 0.07 -0.07 -0.18 0.34 -0.13 -0.12 0.20 -0.07 12 1 -0.06 -0.03 0.02 0.13 0.03 0.02 0.15 0.06 0.37 13 1 0.03 0.08 0.04 0.15 0.21 0.12 0.26 0.33 0.17 14 1 -0.03 0.08 -0.04 0.15 -0.21 0.12 0.26 -0.34 0.17 15 6 0.18 -0.02 0.18 -0.13 -0.03 -0.11 0.06 0.01 0.04 16 6 -0.18 -0.02 -0.18 -0.13 0.03 -0.11 0.06 -0.01 0.04 17 6 0.00 0.21 0.00 0.10 0.00 0.10 -0.02 0.00 -0.02 18 1 0.38 0.09 -0.09 0.04 -0.34 0.11 -0.09 0.13 -0.01 19 1 -0.38 0.09 0.09 0.04 0.34 0.11 -0.09 -0.13 -0.01 20 1 0.00 -0.56 0.00 0.09 0.00 0.10 -0.02 0.00 -0.03 21 1 0.00 0.03 0.00 0.22 0.00 0.10 -0.07 0.00 -0.03 22 8 0.13 -0.05 0.11 0.06 0.14 0.02 -0.03 -0.05 -0.01 23 8 -0.13 -0.05 -0.11 0.06 -0.14 0.02 -0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.7013 1141.6744 1167.4099 Red. masses -- 1.3701 1.1135 2.5704 Frc consts -- 1.0504 0.8551 2.0640 IR Inten -- 4.6105 1.6785 184.5359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 2 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 3 6 -0.07 -0.05 0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 5 6 0.05 -0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 6 6 -0.07 0.05 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 7 1 -0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 8 1 -0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 9 1 0.25 -0.06 0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 10 1 0.23 0.33 0.21 0.18 0.50 0.11 0.00 0.00 0.03 11 1 0.23 -0.33 0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 12 1 0.25 0.06 0.26 0.05 -0.01 0.08 -0.06 -0.01 -0.07 13 1 -0.13 -0.26 -0.11 -0.09 -0.42 -0.11 0.05 0.06 0.02 14 1 -0.13 0.26 -0.11 0.09 -0.41 0.11 0.05 -0.06 0.02 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 16 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 18 1 0.15 -0.06 -0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 19 1 0.15 0.06 -0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 20 1 0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 -0.07 21 1 0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 0.04 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 23 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 37 38 39 A A A Frequencies -- 1173.5289 1190.3279 1192.2737 Red. masses -- 1.2154 1.0330 1.3285 Frc consts -- 0.9862 0.8624 1.1127 IR Inten -- 4.0173 0.0071 3.4731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 4 6 -0.01 -0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.03 0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 7 1 0.07 0.61 0.30 0.05 0.31 0.16 0.01 0.06 0.03 8 1 0.07 -0.61 0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 9 1 0.04 -0.04 0.02 0.30 0.00 0.49 0.03 -0.01 0.05 10 1 0.05 0.05 0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 11 1 0.05 -0.05 0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 12 1 0.04 0.04 0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 13 1 0.00 -0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 14 1 0.00 0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 16 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 17 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 18 1 0.07 -0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 19 1 0.07 0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 20 1 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 21 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 22 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 0.03 23 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4158 1269.9934 1276.9332 Red. masses -- 1.1078 1.1119 1.5427 Frc consts -- 0.9421 1.0567 1.4820 IR Inten -- 1.8938 15.8612 4.4041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 4 6 0.00 0.04 0.00 -0.04 0.04 -0.04 0.01 0.15 0.00 5 6 0.00 -0.04 0.00 0.04 0.04 0.04 0.01 -0.15 0.00 6 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 7 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 8 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 9 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 -0.18 -0.02 -0.20 10 1 0.19 0.34 0.17 0.07 -0.21 0.44 -0.02 -0.30 0.27 11 1 0.19 -0.34 0.17 -0.07 -0.21 -0.44 -0.02 0.30 0.27 12 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 -0.18 0.02 -0.20 13 1 0.23 0.37 0.14 0.46 -0.18 -0.07 0.24 -0.34 -0.14 14 1 0.23 -0.37 0.14 -0.46 -0.18 0.07 0.24 0.34 -0.14 15 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.04 0.00 -0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 19 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 21 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 22 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3349 1287.3889 1301.8251 Red. masses -- 1.4475 1.1222 1.5249 Frc consts -- 1.4090 1.0958 1.5226 IR Inten -- 39.2499 2.5186 9.8430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 4 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 7 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 8 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 9 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 10 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 11 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 12 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 13 1 0.45 -0.09 -0.02 -0.02 0.02 0.01 0.06 0.06 0.03 14 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 15 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 16 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 18 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.13 -0.08 19 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.13 0.08 20 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 21 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4137 1345.4635 1394.4992 Red. masses -- 1.3635 1.8489 4.6166 Frc consts -- 1.3690 1.9720 5.2894 IR Inten -- 2.3083 17.2326 35.6981 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 2 6 0.01 -0.06 0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 3 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 4 6 0.00 0.03 -0.01 0.11 0.11 0.09 -0.02 0.02 0.00 5 6 0.00 0.03 0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 6 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 0.12 0.08 0.04 7 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 8 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 9 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.22 10 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 11 1 0.08 -0.14 0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 12 1 0.20 0.01 0.31 0.03 -0.03 0.00 -0.09 0.01 0.22 13 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 14 1 0.12 -0.14 0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 15 6 0.03 -0.02 0.02 0.00 0.00 0.00 -0.09 0.30 0.03 16 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 18 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 19 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 20 1 0.00 0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 21 1 0.00 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 22 8 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.03 0.00 23 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.5821 1557.3759 1607.2778 Red. masses -- 3.4396 8.7813 7.9800 Frc consts -- 4.2115 12.5486 12.1460 IR Inten -- 1.2785 17.1319 5.9537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 -0.09 0.06 0.34 0.18 0.12 0.19 0.33 2 6 -0.04 -0.21 -0.09 0.06 -0.34 0.18 -0.12 0.19 -0.33 3 6 0.12 -0.02 0.20 -0.11 0.13 -0.19 0.16 -0.15 0.33 4 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.04 0.01 -0.04 5 6 -0.03 -0.01 -0.03 0.02 0.02 0.01 0.04 0.01 0.04 6 6 0.12 0.02 0.20 -0.11 -0.13 -0.19 -0.16 -0.15 -0.33 7 1 -0.11 -0.20 -0.29 0.07 0.05 0.02 0.03 -0.32 -0.05 8 1 -0.11 0.20 -0.29 0.07 -0.05 0.02 -0.03 -0.32 0.05 9 1 -0.23 -0.05 -0.38 -0.05 0.09 -0.09 -0.09 -0.14 -0.06 10 1 -0.06 -0.09 -0.06 0.07 0.10 0.08 -0.03 -0.05 -0.06 11 1 -0.06 0.09 -0.06 0.07 -0.10 0.08 0.03 -0.06 0.06 12 1 -0.23 0.06 -0.38 -0.05 -0.09 -0.09 0.09 -0.14 0.06 13 1 -0.14 -0.13 -0.07 0.12 0.11 0.04 -0.16 -0.10 -0.04 14 1 -0.14 0.13 -0.07 0.12 -0.11 0.04 0.16 -0.10 0.04 15 6 -0.01 0.01 0.00 0.01 0.36 -0.02 0.02 0.01 0.00 16 6 -0.01 -0.01 0.00 0.01 -0.36 -0.02 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 18 1 0.04 0.00 -0.01 0.11 0.09 0.22 -0.05 -0.01 0.04 19 1 0.04 0.00 -0.01 0.11 -0.09 0.22 0.05 -0.01 -0.04 20 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2077 2661.2390 2675.5229 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5042 25.0308 69.6899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 5 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 11 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 14 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4890 2737.0330 2738.5953 Red. masses -- 1.0403 1.0584 1.0650 Frc consts -- 4.4667 4.6714 4.7062 IR Inten -- 28.9545 1.0268 25.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 4 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 7 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 8 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 9 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.52 -0.06 10 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.19 0.07 0.08 11 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.22 0.08 -0.09 12 1 0.00 0.00 0.00 -0.05 0.32 0.03 -0.07 0.50 0.05 13 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.02 0.09 -0.24 14 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.10 0.28 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 17 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 19 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 20 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7424 2742.8085 2748.2403 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6279 4.7458 4.7803 IR Inten -- 39.2720 9.6997 204.8717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 4 6 -0.03 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.03 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.00 0.05 0.01 0.00 -0.02 0.00 7 1 0.00 0.01 -0.01 -0.06 0.08 -0.11 0.02 -0.02 0.03 8 1 0.00 0.00 0.00 -0.06 -0.07 -0.11 -0.02 -0.02 -0.03 9 1 0.02 0.15 -0.02 0.09 0.63 -0.07 0.04 0.29 -0.03 10 1 0.40 -0.14 -0.17 -0.08 0.03 0.04 -0.02 0.01 0.01 11 1 0.38 0.14 -0.16 -0.08 -0.03 0.04 0.02 0.01 -0.01 12 1 0.03 -0.19 -0.02 0.09 -0.63 -0.07 -0.04 0.28 0.03 13 1 -0.04 -0.18 0.50 0.01 0.04 -0.12 0.00 0.01 -0.04 14 1 -0.04 0.17 0.48 0.01 -0.04 -0.12 0.00 0.01 0.03 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.07 0.13 0.13 0.21 0.42 0.43 19 1 -0.01 0.01 -0.02 0.06 -0.13 0.13 -0.21 0.43 -0.44 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2754.8550 2758.5170 2769.1147 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8341 4.7975 4.8702 IR Inten -- 198.1528 65.8388 57.0943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 2 6 -0.01 0.00 -0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 1 0.08 -0.09 0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 8 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 9 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 10 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 11 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 12 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 13 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 14 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 16 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 0.44 0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 19 1 0.21 -0.43 0.45 -0.01 0.02 -0.02 -0.04 0.09 -0.09 20 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.912171668.876561815.14016 X 0.99938 -0.00001 0.03514 Y 0.00001 1.00000 -0.00005 Z -0.03514 0.00005 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95337 1.08141 0.99427 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.8 (Joules/Mol) 112.09913 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.88 183.00 228.19 262.49 293.46 (Kelvin) 323.35 368.87 517.03 656.44 758.52 769.75 819.97 1000.92 1106.55 1119.61 1134.78 1185.66 1238.52 1240.45 1340.62 1360.44 1379.04 1395.63 1427.84 1435.05 1447.89 1491.69 1501.66 1509.86 1531.87 1570.62 1599.50 1641.21 1642.61 1679.64 1688.44 1712.61 1715.41 1728.57 1827.23 1837.22 1849.31 1852.26 1873.03 1878.20 1935.82 2006.37 2074.11 2240.71 2312.51 3817.37 3828.92 3849.48 3883.96 3937.98 3940.22 3940.43 3946.28 3954.10 3963.62 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 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= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.729 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 24.345 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 0.526091D-66 -66.278939 -152.612898 Total V=0 0.776598D+16 15.890196 36.588529 Vib (Bot) 0.119166D-79 -79.923848 -184.031460 Vib (Bot) 1 0.267350D+01 0.427080 0.983388 Vib (Bot) 2 0.160394D+01 0.205188 0.472462 Vib (Bot) 3 0.127524D+01 0.105592 0.243134 Vib (Bot) 4 0.110000D+01 0.041392 0.095309 Vib (Bot) 5 0.976116D+00 -0.010498 -0.024174 Vib (Bot) 6 0.878374D+00 -0.056320 -0.129682 Vib (Bot) 7 0.758949D+00 -0.119788 -0.275821 Vib (Bot) 8 0.510278D+00 -0.292193 -0.672800 Vib (Bot) 9 0.373954D+00 -0.427182 -0.983624 Vib (Bot) 10 0.304148D+00 -0.516915 -1.190241 Vib (Bot) 11 0.297534D+00 -0.526464 -1.212228 Vib (Bot) 12 0.270077D+00 -0.568512 -1.309047 Vib (V=0) 0.175909D+03 2.245288 5.169967 Vib (V=0) 1 0.321985D+01 0.507836 1.169336 Vib (V=0) 2 0.218006D+01 0.338469 0.779354 Vib (V=0) 3 0.186976D+01 0.271785 0.625809 Vib (V=0) 4 0.170830D+01 0.232565 0.535501 Vib (V=0) 5 0.159672D+01 0.203230 0.467954 Vib (V=0) 6 0.151071D+01 0.179182 0.412582 Vib (V=0) 7 0.140885D+01 0.148864 0.342772 Vib (V=0) 8 0.121441D+01 0.084366 0.194259 Vib (V=0) 9 0.112437D+01 0.050910 0.117225 Vib (V=0) 10 0.108524D+01 0.035526 0.081801 Vib (V=0) 11 0.108183D+01 0.034159 0.078654 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 0.598865D+06 5.777329 13.302792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016202 -0.000033301 0.000013835 2 6 -0.000012804 0.000028929 0.000004362 3 6 0.000006624 -0.000008285 -0.000007250 4 6 -0.000001103 0.000003030 0.000001866 5 6 0.000002981 -0.000003135 0.000000372 6 6 -0.000001268 0.000010039 -0.000019979 7 1 0.000002625 -0.000000213 0.000001445 8 1 0.000001566 -0.000000020 0.000000832 9 1 0.000001860 -0.000000313 0.000001319 10 1 0.000000201 -0.000002711 -0.000002835 11 1 0.000000471 0.000001715 -0.000002221 12 1 0.000003230 0.000002725 0.000002258 13 1 -0.000002214 0.000002335 -0.000000532 14 1 -0.000001845 -0.000002738 -0.000001510 15 6 0.000007278 0.000024293 0.000009592 16 6 0.000002849 -0.000025202 0.000000424 17 6 0.000001553 0.000001449 0.000004066 18 1 0.000002895 0.000000356 -0.000006944 19 1 0.000002859 -0.000000061 -0.000000863 20 1 0.000000251 0.000000083 -0.000000453 21 1 -0.000000369 -0.000000126 0.000000216 22 8 0.000002128 -0.000000074 -0.000001898 23 8 -0.000003568 0.000001226 0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033301 RMS 0.000008404 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022209 RMS 0.000003250 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 --- -0.08307 0.00089 0.00187 0.00316 0.00491 Eigenvalues --- 0.00728 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01669 0.01840 0.01920 0.02235 Eigenvalues --- 0.02450 0.02663 0.02709 0.02980 0.03100 Eigenvalues --- 0.03493 0.04362 0.04844 0.04962 0.05101 Eigenvalues --- 0.05180 0.05633 0.05701 0.06459 0.06727 Eigenvalues --- 0.07133 0.07468 0.08532 0.08930 0.09794 Eigenvalues --- 0.10225 0.10382 0.10814 0.12703 0.18945 Eigenvalues --- 0.21060 0.21955 0.22516 0.23478 0.23880 Eigenvalues --- 0.24785 0.25146 0.25176 0.26386 0.26528 Eigenvalues --- 0.26808 0.27564 0.28174 0.29424 0.30625 Eigenvalues --- 0.31881 0.32374 0.33749 0.35916 0.41911 Eigenvalues --- 0.48627 0.50814 0.57490 Eigenvectors required to have negative eigenvalues: R8 R17 D81 R18 D75 1 0.52496 0.48976 0.19376 0.18575 0.18282 D79 D90 R9 D77 R20 1 -0.17284 -0.17264 0.16275 -0.15862 -0.15574 Angle between quadratic step and forces= 78.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013384 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00002 0.00000 -0.00004 -0.00004 2.66063 R2 2.62353 0.00002 0.00000 0.00007 0.00007 2.62360 R3 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R4 2.62364 0.00001 0.00000 -0.00004 -0.00004 2.62360 R5 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R6 2.85371 0.00000 0.00000 -0.00003 -0.00003 2.85367 R7 2.05835 0.00000 0.00000 -0.00002 -0.00002 2.05833 R8 4.04697 -0.00001 0.00000 0.00088 0.00088 4.04785 R9 4.45847 0.00000 0.00000 0.00025 0.00025 4.45873 R10 2.91503 0.00000 0.00000 -0.00001 -0.00001 2.91502 R11 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R12 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R13 2.85364 0.00000 0.00000 0.00003 0.00003 2.85367 R14 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 R15 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R16 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R17 4.04857 -0.00001 0.00000 -0.00072 -0.00072 4.04785 R18 4.45886 0.00000 0.00000 -0.00013 -0.00013 4.45873 R19 4.40163 0.00000 0.00000 -0.00010 -0.00010 4.40153 R20 2.64436 0.00002 0.00000 0.00004 0.00004 2.64440 R21 2.02808 0.00000 0.00000 0.00004 0.00004 2.02812 R22 2.66720 0.00000 0.00000 0.00007 0.00007 2.66726 R23 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R24 2.66735 0.00000 0.00000 -0.00008 -0.00008 2.66726 R25 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74586 0.00000 0.00000 0.00004 0.00004 2.74589 R28 2.74592 0.00000 0.00000 -0.00003 -0.00003 2.74589 A1 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 A2 2.09693 0.00000 0.00000 0.00003 0.00003 2.09696 A3 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A4 2.06019 0.00000 0.00000 0.00005 0.00005 2.06025 A5 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A6 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A7 2.09438 0.00000 0.00000 0.00012 0.00012 2.09450 A8 2.09653 0.00000 0.00000 0.00003 0.00003 2.09655 A9 1.70253 0.00000 0.00000 -0.00026 -0.00026 1.70227 A10 2.16489 0.00000 0.00000 -0.00030 -0.00030 2.16459 A11 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A12 1.66251 0.00000 0.00000 -0.00022 -0.00022 1.66230 A13 1.49366 0.00000 0.00000 -0.00018 -0.00018 1.49348 A14 1.71216 0.00000 0.00000 0.00011 0.00011 1.71227 A15 1.38984 0.00000 0.00000 0.00012 0.00012 1.38996 A16 1.96887 0.00000 0.00000 0.00003 0.00003 1.96889 A17 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A18 1.93898 0.00000 0.00000 -0.00004 -0.00004 1.93894 A19 1.90600 0.00000 0.00000 0.00005 0.00005 1.90605 A20 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A21 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A22 1.96888 0.00000 0.00000 0.00001 0.00001 1.96889 A23 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A24 1.92718 0.00000 0.00000 -0.00005 -0.00005 1.92713 A25 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A26 1.93896 0.00000 0.00000 -0.00002 -0.00002 1.93894 A27 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A28 2.09451 0.00000 0.00000 -0.00002 -0.00002 2.09450 A29 2.09660 0.00000 0.00000 -0.00005 -0.00005 2.09655 A30 1.70219 0.00000 0.00000 0.00008 0.00008 1.70227 A31 2.16447 0.00000 0.00000 0.00012 0.00012 2.16459 A32 2.01606 0.00000 0.00000 -0.00003 -0.00003 2.01603 A33 1.66220 0.00000 0.00000 0.00009 0.00009 1.66230 A34 1.49344 0.00000 0.00000 0.00004 0.00004 1.49348 A35 1.71220 0.00000 0.00000 0.00008 0.00008 1.71228 A36 1.38988 0.00000 0.00000 0.00008 0.00008 1.38996 A37 1.69716 0.00000 0.00000 0.00005 0.00005 1.69721 A38 1.88243 0.00000 0.00000 0.00012 0.00012 1.88255 A39 1.77887 0.00000 0.00000 -0.00001 -0.00001 1.77887 A40 2.29970 0.00000 0.00000 -0.00016 -0.00016 2.29954 A41 1.90624 0.00000 0.00000 -0.00005 -0.00005 1.90620 A42 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94733 A43 1.88266 0.00000 0.00000 -0.00012 -0.00012 1.88255 A44 1.77892 0.00000 0.00000 -0.00006 -0.00006 1.77887 A45 2.29942 0.00000 0.00000 0.00012 0.00012 2.29954 A46 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A47 1.94723 0.00000 0.00000 0.00010 0.00010 1.94733 A48 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A49 1.88613 0.00000 0.00000 -0.00001 -0.00001 1.88611 A50 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A51 1.89743 0.00000 0.00000 -0.00002 -0.00002 1.89741 A52 1.89738 0.00000 0.00000 0.00003 0.00003 1.89741 A53 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A54 0.96178 0.00000 0.00000 0.00003 0.00003 0.96181 A55 1.77906 0.00000 0.00000 -0.00018 -0.00018 1.77888 A56 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A57 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 -2.95170 0.00000 0.00000 0.00002 0.00002 -2.95167 D3 2.95144 0.00000 0.00000 0.00023 0.00023 2.95167 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -0.61835 0.00000 0.00000 -0.00001 -0.00001 -0.61837 D6 2.95036 0.00000 0.00000 0.00027 0.00027 2.95063 D7 1.13612 0.00000 0.00000 0.00014 0.00014 1.13626 D8 1.23843 0.00000 0.00000 0.00012 0.00012 1.23855 D9 2.71471 0.00000 0.00000 -0.00009 -0.00009 2.71462 D10 0.00023 0.00000 0.00000 0.00020 0.00020 0.00043 D11 -1.81401 0.00000 0.00000 0.00006 0.00006 -1.81394 D12 -1.71170 0.00000 0.00000 0.00004 0.00004 -1.71166 D13 0.61871 0.00000 0.00000 -0.00035 -0.00035 0.61837 D14 -2.95069 0.00000 0.00000 0.00006 0.00006 -2.95063 D15 -1.13630 0.00000 0.00000 0.00004 0.00004 -1.13626 D16 -1.23860 0.00000 0.00000 0.00005 0.00005 -1.23855 D17 -2.71441 0.00000 0.00000 -0.00021 -0.00021 -2.71462 D18 -0.00063 0.00000 0.00000 0.00020 0.00020 -0.00043 D19 1.81376 0.00000 0.00000 0.00018 0.00018 1.81394 D20 1.71147 0.00000 0.00000 0.00019 0.00019 1.71166 D21 -0.58882 0.00000 0.00000 0.00040 0.00040 -0.58842 D22 1.51508 0.00000 0.00000 0.00050 0.00050 1.51558 D23 -2.76356 0.00000 0.00000 0.00047 0.00047 -2.76308 D24 2.96169 0.00000 0.00000 0.00000 0.00000 2.96169 D25 -1.21759 0.00000 0.00000 0.00010 0.00010 -1.21749 D26 0.78695 0.00000 0.00000 0.00008 0.00008 0.78703 D27 1.18886 0.00000 0.00000 -0.00001 -0.00001 1.18885 D28 -2.99042 0.00000 0.00000 0.00009 0.00009 -2.99033 D29 -0.98588 0.00000 0.00000 0.00006 0.00006 -0.98582 D30 1.63005 0.00000 0.00000 -0.00004 -0.00004 1.63001 D31 -2.54923 0.00000 0.00000 0.00006 0.00006 -2.54917 D32 -0.54468 0.00000 0.00000 0.00003 0.00003 -0.54465 D33 0.99928 0.00000 0.00000 0.00005 0.00005 0.99933 D34 -1.00661 0.00000 0.00000 0.00008 0.00008 -1.00654 D35 -1.11681 0.00000 0.00000 0.00002 0.00002 -1.11678 D36 -3.12270 0.00000 0.00000 0.00005 0.00005 -3.12265 D37 3.12890 0.00000 0.00000 0.00004 0.00004 3.12894 D38 1.12300 0.00000 0.00000 0.00007 0.00007 1.12307 D39 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D40 2.08852 0.00000 0.00000 -0.00021 -0.00021 2.08831 D41 -2.18089 0.00000 0.00000 -0.00021 -0.00021 -2.18111 D42 -2.08794 0.00000 0.00000 -0.00036 -0.00036 -2.08831 D43 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D44 2.01408 0.00000 0.00000 -0.00031 -0.00031 2.01377 D45 2.18144 0.00000 0.00000 -0.00033 -0.00033 2.18111 D46 -2.01349 0.00000 0.00000 -0.00028 -0.00028 -2.01377 D47 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D48 0.58834 0.00000 0.00000 0.00008 0.00008 0.58842 D49 -2.96150 0.00000 0.00000 -0.00019 -0.00019 -2.96169 D50 -1.18878 0.00000 0.00000 -0.00006 -0.00006 -1.18885 D51 -1.62994 0.00000 0.00000 -0.00008 -0.00008 -1.63001 D52 -1.51560 0.00000 0.00000 0.00001 0.00001 -1.51558 D53 1.21775 0.00000 0.00000 -0.00026 -0.00026 1.21749 D54 2.99047 0.00000 0.00000 -0.00013 -0.00013 2.99033 D55 2.54932 0.00000 0.00000 -0.00015 -0.00015 2.54917 D56 2.76307 0.00000 0.00000 0.00001 0.00001 2.76308 D57 -0.78677 0.00000 0.00000 -0.00026 -0.00026 -0.78703 D58 0.98595 0.00000 0.00000 -0.00013 -0.00013 0.98582 D59 0.54480 0.00000 0.00000 -0.00015 -0.00015 0.54465 D60 1.64230 0.00000 0.00000 0.00012 0.00012 1.64241 D61 -0.55580 0.00000 0.00000 0.00015 0.00015 -0.55565 D62 -2.58518 0.00000 0.00000 0.00014 0.00014 -2.58504 D63 -0.99936 0.00000 0.00000 0.00002 0.00002 -0.99933 D64 1.00652 0.00000 0.00000 0.00001 0.00001 1.00654 D65 1.11675 0.00000 0.00000 0.00004 0.00004 1.11678 D66 3.12263 0.00000 0.00000 0.00003 0.00003 3.12265 D67 -3.12898 0.00000 0.00000 0.00004 0.00004 -3.12894 D68 -1.12310 0.00000 0.00000 0.00002 0.00002 -1.12307 D69 -2.44019 0.00000 0.00000 0.00002 0.00002 -2.44017 D70 -0.28362 0.00000 0.00000 0.00007 0.00007 -0.28356 D71 1.75767 0.00000 0.00000 0.00001 0.00001 1.75768 D72 0.39424 0.00000 0.00000 -0.00009 -0.00009 0.39415 D73 -0.44062 0.00000 0.00000 0.00013 0.00013 -0.44048 D74 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D75 -1.80806 0.00000 0.00000 0.00041 0.00041 -1.80765 D76 1.92017 0.00000 0.00000 -0.00015 -0.00015 1.92002 D77 1.80729 0.00000 0.00000 0.00036 0.00036 1.80765 D78 -0.00082 0.00000 0.00000 0.00082 0.00082 0.00000 D79 -2.55577 0.00000 0.00000 0.00026 0.00026 -2.55552 D80 -1.91994 0.00000 0.00000 -0.00008 -0.00008 -1.92002 D81 2.55514 0.00000 0.00000 0.00038 0.00038 2.55551 D82 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D83 -1.22362 0.00000 0.00000 -0.00040 -0.00040 -1.22402 D84 2.51386 0.00000 0.00000 0.00006 0.00006 2.51392 D85 -1.89195 0.00000 0.00000 0.00006 0.00006 -1.89190 D86 0.09634 0.00000 0.00000 0.00017 0.00017 0.09651 D87 2.77861 0.00000 0.00000 -0.00023 -0.00023 2.77837 D88 1.89192 0.00000 0.00000 -0.00002 -0.00002 1.89190 D89 -0.09663 0.00000 0.00000 0.00012 0.00012 -0.09651 D90 -2.77805 0.00000 0.00000 -0.00033 -0.00033 -2.77837 D91 2.17554 0.00000 0.00000 -0.00003 -0.00003 2.17551 D92 -1.88891 0.00000 0.00000 -0.00005 -0.00005 -1.88896 D93 0.15268 0.00000 0.00000 -0.00002 -0.00002 0.15266 D94 -2.17544 0.00000 0.00000 -0.00007 -0.00007 -2.17551 D95 1.88905 0.00000 0.00000 -0.00009 -0.00009 1.88896 D96 -0.15257 0.00000 0.00000 -0.00009 -0.00009 -0.15266 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.037594D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3883 -DE/DX = 0.0 ! ! R3 R(1,7) 1.086 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3884 -DE/DX = 0.0 ! ! R5 R(2,8) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5101 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1416 -DE/DX = 0.0 ! ! R9 R(3,19) 2.3593 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5426 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1113 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1057 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5101 -DE/DX = 0.0 ! ! R14 R(5,11) 1.1113 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1057 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R17 R(6,15) 2.1424 -DE/DX = 0.0 ! ! R18 R(6,18) 2.3595 -DE/DX = 0.0 ! ! R19 R(14,18) 2.3292 -DE/DX = 0.0 ! ! R20 R(15,16) 1.3993 -DE/DX = 0.0 ! ! R21 R(15,18) 1.0732 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4114 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0733 -DE/DX = 0.0 ! ! R24 R(16,22) 1.4115 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(17,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(17,22) 1.453 -DE/DX = 0.0 ! ! R28 R(17,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0436 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1453 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.8897 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.0404 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1475 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.89 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9989 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1221 -DE/DX = 0.0 ! ! A9 A(2,3,16) 97.5477 -DE/DX = 0.0 ! ! A10 A(2,3,19) 124.0392 -DE/DX = 0.0 ! ! A11 A(4,3,9) 115.5095 -DE/DX = 0.0 ! ! A12 A(4,3,16) 95.2551 -DE/DX = 0.0 ! ! A13 A(4,3,19) 85.5805 -DE/DX = 0.0 ! ! A14 A(9,3,16) 98.0998 -DE/DX = 0.0 ! ! A15 A(9,3,19) 79.6318 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8077 -DE/DX = 0.0 ! ! A17 A(3,4,10) 107.6417 -DE/DX = 0.0 ! ! A18 A(3,4,13) 111.0954 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.2059 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.4191 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.8086 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.2063 -DE/DX = 0.0 ! ! A24 A(4,5,14) 110.4192 -DE/DX = 0.0 ! ! A25 A(6,5,11) 107.6428 -DE/DX = 0.0 ! ! A26 A(6,5,14) 111.0942 -DE/DX = 0.0 ! ! A27 A(11,5,14) 105.3412 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.0068 -DE/DX = 0.0 ! ! A29 A(1,6,12) 120.1266 -DE/DX = 0.0 ! ! A30 A(1,6,15) 97.5282 -DE/DX = 0.0 ! ! A31 A(1,6,18) 124.0152 -DE/DX = 0.0 ! ! A32 A(5,6,12) 115.5117 -DE/DX = 0.0 ! ! A33 A(5,6,15) 95.2373 -DE/DX = 0.0 ! ! A34 A(5,6,18) 85.568 -DE/DX = 0.0 ! ! A35 A(12,6,15) 98.1016 -DE/DX = 0.0 ! ! A36 A(12,6,18) 79.6344 -DE/DX = 0.0 ! ! A37 A(5,14,18) 97.24 -DE/DX = 0.0 ! ! A38 A(6,15,16) 107.8553 -DE/DX = 0.0 ! ! A39 A(6,15,23) 101.9219 -DE/DX = 0.0 ! ! A40 A(16,15,18) 131.7631 -DE/DX = 0.0 ! ! A41 A(16,15,23) 109.2197 -DE/DX = 0.0 ! ! A42 A(18,15,23) 111.5739 -DE/DX = 0.0 ! ! A43 A(3,16,15) 107.8686 -DE/DX = 0.0 ! ! A44 A(3,16,22) 101.9247 -DE/DX = 0.0 ! ! A45 A(15,16,19) 131.7469 -DE/DX = 0.0 ! ! A46 A(15,16,22) 109.2147 -DE/DX = 0.0 ! ! A47 A(19,16,22) 111.5678 -DE/DX = 0.0 ! ! A48 A(20,17,21) 116.3555 -DE/DX = 0.0 ! ! A49 A(20,17,22) 108.0672 -DE/DX = 0.0 ! ! A50 A(20,17,23) 108.0666 -DE/DX = 0.0 ! ! A51 A(21,17,22) 108.7149 -DE/DX = 0.0 ! ! A52 A(21,17,23) 108.7119 -DE/DX = 0.0 ! ! A53 A(22,17,23) 106.4973 -DE/DX = 0.0 ! ! A54 A(6,18,14) 55.1058 -DE/DX = 0.0 ! ! A55 A(14,18,15) 101.9325 -DE/DX = 0.0 ! ! A56 A(16,22,17) 107.1301 -DE/DX = 0.0 ! ! A57 A(15,23,17) 107.1304 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0092 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.1199 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.1053 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0054 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -35.429 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 169.043 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) 65.0949 -DE/DX = 0.0 ! ! D8 D(2,1,6,18) 70.9566 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 155.5413 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0133 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -103.9349 -DE/DX = 0.0 ! ! D12 D(7,1,6,18) -98.0732 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 35.4497 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) -169.0622 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) -65.1052 -DE/DX = 0.0 ! ! D16 D(1,2,3,19) -70.9663 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -155.5242 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.036 -DE/DX = 0.0 ! ! D19 D(8,2,3,16) 103.921 -DE/DX = 0.0 ! ! D20 D(8,2,3,19) 98.0598 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -33.737 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 86.8078 -DE/DX = 0.0 ! ! D23 D(2,3,4,13) -158.3402 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 169.6923 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -69.7629 -DE/DX = 0.0 ! ! D26 D(9,3,4,13) 45.0891 -DE/DX = 0.0 ! ! D27 D(16,3,4,5) 68.1165 -DE/DX = 0.0 ! ! D28 D(16,3,4,10) -171.3387 -DE/DX = 0.0 ! ! D29 D(16,3,4,13) -56.4867 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) 93.3952 -DE/DX = 0.0 ! ! D31 D(19,3,4,10) -146.06 -DE/DX = 0.0 ! ! D32 D(19,3,4,13) -31.208 -DE/DX = 0.0 ! ! D33 D(2,3,16,15) 57.2546 -DE/DX = 0.0 ! ! D34 D(2,3,16,22) -57.6747 -DE/DX = 0.0 ! ! D35 D(4,3,16,15) -63.9884 -DE/DX = 0.0 ! ! D36 D(4,3,16,22) -178.9176 -DE/DX = 0.0 ! ! D37 D(9,3,16,15) 179.2727 -DE/DX = 0.0 ! ! D38 D(9,3,16,22) 64.3434 -DE/DX = 0.0 ! ! D39 D(3,4,5,6) 0.0154 -DE/DX = 0.0 ! ! D40 D(3,4,5,11) 119.6632 -DE/DX = 0.0 ! ! D41 D(3,4,5,14) -124.956 -DE/DX = 0.0 ! ! D42 D(10,4,5,6) -119.6304 -DE/DX = 0.0 ! ! D43 D(10,4,5,11) 0.0175 -DE/DX = 0.0 ! ! D44 D(10,4,5,14) 115.3982 -DE/DX = 0.0 ! ! D45 D(13,4,5,6) 124.9875 -DE/DX = 0.0 ! ! D46 D(13,4,5,11) -115.3646 -DE/DX = 0.0 ! ! D47 D(13,4,5,14) 0.0162 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 33.7092 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -169.6815 -DE/DX = 0.0 ! ! D50 D(4,5,6,15) -68.1122 -DE/DX = 0.0 ! ! D51 D(4,5,6,18) -93.3884 -DE/DX = 0.0 ! ! D52 D(11,5,6,1) -86.8374 -DE/DX = 0.0 ! ! D53 D(11,5,6,12) 69.7719 -DE/DX = 0.0 ! ! D54 D(11,5,6,15) 171.3412 -DE/DX = 0.0 ! ! D55 D(11,5,6,18) 146.065 -DE/DX = 0.0 ! ! D56 D(14,5,6,1) 158.3123 -DE/DX = 0.0 ! ! D57 D(14,5,6,12) -45.0784 -DE/DX = 0.0 ! ! D58 D(14,5,6,15) 56.4909 -DE/DX = 0.0 ! ! D59 D(14,5,6,18) 31.2147 -DE/DX = 0.0 ! ! D60 D(4,5,14,18) 94.0967 -DE/DX = 0.0 ! ! D61 D(6,5,14,18) -31.8449 -DE/DX = 0.0 ! ! D62 D(11,5,14,18) -148.1199 -DE/DX = 0.0 ! ! D63 D(1,6,15,16) -57.2588 -DE/DX = 0.0 ! ! D64 D(1,6,15,23) 57.6696 -DE/DX = 0.0 ! ! D65 D(5,6,15,16) 63.9849 -DE/DX = 0.0 ! ! D66 D(5,6,15,23) 178.9133 -DE/DX = 0.0 ! ! D67 D(12,6,15,16) -179.2773 -DE/DX = 0.0 ! ! D68 D(12,6,15,23) -64.3488 -DE/DX = 0.0 ! ! D69 D(1,6,18,14) -139.8127 -DE/DX = 0.0 ! ! D70 D(5,6,18,14) -16.2505 -DE/DX = 0.0 ! ! D71 D(12,6,18,14) 100.7072 -DE/DX = 0.0 ! ! D72 D(5,14,18,6) 22.5882 -DE/DX = 0.0 ! ! D73 D(5,14,18,15) -25.2454 -DE/DX = 0.0 ! ! D74 D(6,15,16,3) 0.0029 -DE/DX = 0.0 ! ! D75 D(6,15,16,19) -103.594 -DE/DX = 0.0 ! ! D76 D(6,15,16,22) 110.0179 -DE/DX = 0.0 ! ! D77 D(18,15,16,3) 103.55 -DE/DX = 0.0 ! ! D78 D(18,15,16,19) -0.0469 -DE/DX = 0.0 ! ! D79 D(18,15,16,22) -146.435 -DE/DX = 0.0 ! ! D80 D(23,15,16,3) -110.0046 -DE/DX = 0.0 ! ! D81 D(23,15,16,19) 146.3985 -DE/DX = 0.0 ! ! D82 D(23,15,16,22) 0.0104 -DE/DX = 0.0 ! ! D83 D(16,15,18,14) -70.1083 -DE/DX = 0.0 ! ! D84 D(23,15,18,14) 144.0335 -DE/DX = 0.0 ! ! D85 D(6,15,23,17) -108.401 -DE/DX = 0.0 ! ! D86 D(16,15,23,17) 5.5199 -DE/DX = 0.0 ! ! D87 D(18,15,23,17) 159.2025 -DE/DX = 0.0 ! ! D88 D(3,16,22,17) 108.3989 -DE/DX = 0.0 ! ! D89 D(15,16,22,17) -5.5365 -DE/DX = 0.0 ! ! D90 D(19,16,22,17) -159.1704 -DE/DX = 0.0 ! ! D91 D(20,17,22,16) 124.6493 -DE/DX = 0.0 ! ! D92 D(21,17,22,16) -108.2266 -DE/DX = 0.0 ! ! D93 D(23,17,22,16) 8.7478 -DE/DX = 0.0 ! ! D94 D(20,17,23,15) -124.6436 -DE/DX = 0.0 ! ! D95 D(21,17,23,15) 108.2347 -DE/DX = 0.0 ! ! D96 D(22,17,23,15) -8.7417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C9H12O2|MMN115|14-Nov-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex ercise2_transitionstate_berry_endo_opt_trial1_pm6||0,1|C,-0.6768753379 ,0.8407613027,0.0122118775|C,-0.6763775424,-0.5672036975,0.0100908371| C,-0.2808820664,-1.217980445,-1.1507886991|C,0.8133872442,-0.630913928 8,-2.0100810194|C,0.8127827095,0.9116523169,-2.0078276985|C,-0.2816828 96,1.4953546633,-1.1465569874|H,-1.142552292,1.3847602691,0.8286965267 |H,-1.1415769023,-1.1140206041,0.8249498036|H,-0.4343555482,-2.2912868 793,-1.2551337053|H,1.7852375908,-0.9966857688,-1.6142460062|H,1.78446 68841,1.2770370171,-1.6112218066|H,-0.4361637879,2.5687895506,-1.24783 94528|H,0.7558572945,-1.0151801825,-3.0452453356|H,0.7546583759,1.2988 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:27:13 2017.