Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11832. 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 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- exercise2_ts_tsb3lyp -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6005 -0.70487 1.45221 C 0.59978 0.70308 1.45288 C 0.98965 1.35652 0.29154 C 2.0806 0.77211 -0.57378 C 2.08138 -0.77044 -0.57452 C 0.99133 -1.35685 0.29048 H 0.13888 -1.2509 2.26964 H 0.13772 1.2479 2.27084 H 0.83498 2.42995 0.19018 H 2.01795 1.15825 -1.60797 H 2.0189 -1.15564 -1.60905 H 0.83726 -2.43019 0.18766 H 3.05517 -1.13578 -0.18309 H 3.0539 1.13811 -0.18177 C -2.40385 -0.00051 0.32809 C -0.62239 -0.69921 -0.95639 C -0.62238 0.70017 -0.95538 H -2.23751 -0.00119 1.41327 H -0.29465 -1.41355 -1.68721 H -0.29545 1.41519 -1.68599 H -3.44941 -0.0005 -0.00441 O -1.7493 1.16416 -0.24324 O -1.74889 -1.16436 -0.24461 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 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(3,17) 2.1411 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1427 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.453 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3994 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.4114 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0733 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.4115 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0445 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1461 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.8894 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0407 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1492 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8884 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0013 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1171 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.553 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5077 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 95.2543 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.1058 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.807 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0923 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6462 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.414 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2127 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3406 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8111 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4136 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2097 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0929 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6445 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3406 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0114 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1287 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.5151 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5129 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 95.2283 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.1047 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 116.3554 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 108.7172 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 108.7111 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.0662 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.0657 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.4978 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.8478 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 87.8214 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 101.9166 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 131.7667 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 109.2209 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 111.5796 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.8771 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 87.8725 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 101.9179 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 131.7374 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 109.2124 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 111.57 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 107.13 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 107.1308 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0168 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1292 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1058 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0066 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4142 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0364 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -65.0922 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5477 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 0.0017 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 103.9459 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4466 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0772 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 65.1111 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5251 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.049 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -103.9172 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7305 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.324 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8254 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.7111 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.1176 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.733 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -68.1293 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 56.4643 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 171.3149 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.25 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 169.2787 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 57.6768 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 63.9962 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -69.475 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 178.9231 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.2658 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 47.2629 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.339 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0158 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9513 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6699 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9795 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0123 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.3665 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6397 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3931 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0143 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.699 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6711 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 68.1026 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.2955 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0745 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -56.4939 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8546 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.7754 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -171.3438 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.2653 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -169.26 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -57.6592 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -63.9788 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 69.4959 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -178.9033 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 179.2834 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -47.2419 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 64.3589 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 108.2215 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -124.6535 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) -8.7534 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -108.238 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 124.6415 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) 8.741 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0093 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 103.6109 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -110.0194 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -103.5425 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0778 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 146.4474 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.989 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -146.3907 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0211 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 108.3977 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) -5.5129 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -159.2131 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -108.3943 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) 5.5465 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 159.162 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600501 -0.704867 1.452208 2 6 0 0.599784 0.703075 1.452876 3 6 0 0.989649 1.356516 0.291537 4 6 0 2.080602 0.772114 -0.573779 5 6 0 2.081380 -0.770442 -0.574517 6 6 0 0.991333 -1.356848 0.290480 7 1 0 0.138878 -1.250897 2.269642 8 1 0 0.137721 1.247902 2.270843 9 1 0 0.834983 2.429950 0.190181 10 1 0 2.017950 1.158246 -1.607965 11 1 0 2.018895 -1.155635 -1.609049 12 1 0 0.837257 -2.430186 0.187663 13 1 0 3.055174 -1.135783 -0.183085 14 1 0 3.053902 1.138112 -0.181765 15 6 0 -2.403849 -0.000514 0.328089 16 6 0 -0.622388 -0.699210 -0.956394 17 6 0 -0.622376 0.700168 -0.955384 18 1 0 -2.237513 -0.001185 1.413271 19 1 0 -0.294653 -1.413550 -1.687207 20 1 0 -0.295452 1.415189 -1.685986 21 1 0 -3.449409 -0.000500 -0.004405 22 8 0 -1.749303 1.164156 -0.243240 23 8 0 -1.748890 -1.164357 -0.244614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407942 0.000000 3 C 2.397476 1.388412 0.000000 4 C 2.911494 2.510960 1.510124 0.000000 5 C 2.510959 2.911478 2.542809 1.542556 0.000000 6 C 1.388323 2.397448 2.713365 2.542819 1.510064 7 H 1.086022 2.167383 3.381614 3.993483 3.477555 8 H 2.167403 1.086006 2.157598 3.477504 3.993444 9 H 3.387443 2.152165 1.089245 2.209892 3.518633 10 H 3.852922 3.403986 2.169060 1.105696 2.189035 11 H 3.403870 3.852799 3.313982 2.189020 1.105683 12 H 2.152174 3.387400 3.791190 3.518583 2.209867 13 H 2.980821 3.476594 3.271577 2.177729 1.111291 14 H 3.476437 2.980605 2.129050 1.111280 2.177758 15 C 3.284186 3.283595 3.654955 4.639032 4.639479 16 C 2.701269 3.043795 2.895169 3.101184 2.731532 17 C 3.044019 2.700630 2.141081 2.730730 3.101298 18 H 2.924211 2.923663 3.676440 4.815857 4.816212 19 H 3.340578 3.891046 3.638423 3.414482 2.701333 20 H 3.891739 3.340810 2.359136 2.701145 3.414920 21 H 4.361150 4.360579 4.651270 5.612677 5.613151 22 O 3.448097 2.933874 2.797293 3.864081 4.304247 23 O 2.934276 3.447469 3.760566 4.303868 3.864579 6 7 8 9 10 6 C 0.000000 7 H 2.157542 0.000000 8 H 3.381599 2.498800 0.000000 9 H 3.791351 4.284548 2.492502 0.000000 10 H 3.314172 4.936671 4.311433 2.499994 0.000000 11 H 2.169005 4.311355 4.936534 4.182738 2.313881 12 H 1.089204 2.492608 4.284544 4.860137 4.182722 13 H 2.128984 3.812336 4.496137 4.216993 2.892868 14 H 3.271396 4.496012 3.812014 2.594377 1.762852 15 C 3.656271 3.434901 3.434008 4.051692 4.964205 16 C 2.142727 3.360237 3.845006 3.637335 3.293338 17 C 2.896126 3.845381 3.359509 2.535421 2.758082 18 H 3.677489 2.818224 2.817336 4.104461 5.346131 19 H 2.359708 3.983850 4.789200 4.424156 3.459559 20 H 3.639564 4.789953 3.983983 2.414048 2.328934 21 H 4.652615 4.428384 4.427501 4.929601 5.814302 22 O 3.761835 3.963872 3.144596 2.910090 4.006832 23 O 2.798607 3.145257 3.963057 4.447976 4.630582 11 12 13 14 15 11 H 0.000000 12 H 2.499785 0.000000 13 H 1.762850 2.594627 0.000000 14 H 2.893036 4.216959 2.273896 0.000000 15 C 4.964622 4.053121 5.599202 5.598524 0.000000 16 C 2.758742 2.536870 3.783261 4.182214 2.304707 17 C 3.293569 3.638159 4.182288 3.782235 2.304757 18 H 5.346418 4.105651 5.643421 5.642802 1.097856 19 H 2.329192 2.414520 3.682510 4.471035 3.241419 20 H 3.459950 4.424986 4.471338 3.682068 3.241304 21 H 5.814772 4.931102 6.605331 6.604616 1.097154 22 O 4.631002 4.449187 5.326944 4.803669 1.453033 23 O 4.007239 2.911588 4.804543 5.326549 1.453097 16 17 18 19 20 16 C 0.000000 17 C 1.399378 0.000000 18 H 2.951471 2.951456 0.000000 19 H 1.073210 2.260701 3.922046 0.000000 20 H 2.260503 1.073272 3.922131 2.828739 0.000000 21 H 3.063744 3.063888 1.865073 3.844609 3.844390 22 O 2.291432 1.411523 2.083362 3.293268 2.063545 23 O 1.411382 2.291437 2.083340 2.063487 3.293037 21 22 23 21 H 0.000000 22 O 2.074567 0.000000 23 O 2.074615 2.328513 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 0.600501 -0.704867 1.452208 2 6 0 0.599784 0.703075 1.452876 3 6 0 0.989649 1.356516 0.291537 4 6 0 2.080602 0.772114 -0.573779 5 6 0 2.081380 -0.770442 -0.574517 6 6 0 0.991333 -1.356848 0.290480 7 1 0 0.138878 -1.250897 2.269642 8 1 0 0.137721 1.247902 2.270843 9 1 0 0.834983 2.429950 0.190181 10 1 0 2.017950 1.158246 -1.607965 11 1 0 2.018895 -1.155635 -1.609049 12 1 0 0.837257 -2.430186 0.187663 13 1 0 3.055174 -1.135783 -0.183085 14 1 0 3.053902 1.138112 -0.181765 15 6 0 -2.403849 -0.000514 0.328089 16 6 0 -0.622388 -0.699210 -0.956394 17 6 0 -0.622376 0.700168 -0.955384 18 1 0 -2.237513 -0.001185 1.413271 19 1 0 -0.294653 -1.413550 -1.687207 20 1 0 -0.295452 1.415189 -1.685986 21 1 0 -3.449409 -0.000500 -0.004405 22 8 0 -1.749303 1.164156 -0.243240 23 8 0 -1.748890 -1.164357 -0.244614 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533407 1.0815290 0.9943724 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6154803756 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.75D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485115741 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.83D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.89D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.32D-06. 60 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.79D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.69D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28646 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44312 -0.42538 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27335 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00593 0.01910 0.07806 0.10110 0.10698 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13654 0.14144 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24356 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32775 0.36081 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47747 0.49766 0.50621 0.52495 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56729 0.56854 0.57743 Alpha virt. eigenvalues -- 0.58340 0.60443 0.64148 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68823 0.70220 0.72660 0.74489 0.77439 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83723 0.83794 Alpha virt. eigenvalues -- 0.84858 0.84878 0.86325 0.86488 0.88053 Alpha virt. eigenvalues -- 0.88423 0.89239 0.89327 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96255 0.98251 1.02986 Alpha virt. eigenvalues -- 1.06451 1.08628 1.12203 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19663 1.22467 1.23181 1.24551 1.29745 Alpha virt. eigenvalues -- 1.34491 1.37463 1.43128 1.44013 1.46359 Alpha virt. eigenvalues -- 1.47634 1.48046 1.54391 1.58081 1.63309 Alpha virt. eigenvalues -- 1.65284 1.65744 1.71050 1.72672 1.75631 Alpha virt. eigenvalues -- 1.76378 1.78710 1.85418 1.86718 1.89051 Alpha virt. eigenvalues -- 1.90426 1.93703 1.97111 1.98521 1.99431 Alpha virt. eigenvalues -- 2.01704 2.02780 2.02908 2.07053 2.09496 Alpha virt. eigenvalues -- 2.12026 2.15210 2.17244 2.19877 2.24160 Alpha virt. eigenvalues -- 2.24887 2.28816 2.29746 2.31931 2.32814 Alpha virt. eigenvalues -- 2.36717 2.40700 2.41056 2.44795 2.45851 Alpha virt. eigenvalues -- 2.46221 2.51505 2.54840 2.59472 2.63290 Alpha virt. eigenvalues -- 2.65855 2.68553 2.69544 2.70088 2.73518 Alpha virt. eigenvalues -- 2.75551 2.83975 2.85339 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12534 3.13298 4.01602 4.11852 4.15139 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39001 4.42133 4.46476 Alpha virt. eigenvalues -- 4.52193 4.64573 4.89267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882388 0.551393 -0.040456 -0.029294 -0.024941 0.528052 2 C 0.551393 4.882860 0.527881 -0.024929 -0.029309 -0.040500 3 C -0.040456 0.527881 5.034301 0.365838 -0.038493 -0.023547 4 C -0.029294 -0.024929 0.365838 5.086198 0.334352 -0.038523 5 C -0.024941 -0.029309 -0.038493 0.334352 5.085931 0.365969 6 C 0.528052 -0.040500 -0.023547 -0.038523 0.365969 5.034111 7 H 0.368947 -0.050680 0.005937 -0.000132 0.005177 -0.050520 8 H -0.050661 0.368956 -0.050513 0.005175 -0.000131 0.005937 9 H 0.006847 -0.036890 0.361977 -0.051154 0.005493 0.000279 10 H 0.000770 0.004051 -0.039174 0.359013 -0.030686 0.002022 11 H 0.004048 0.000771 0.002017 -0.030676 0.359026 -0.039158 12 H -0.036894 0.006847 0.000278 0.005494 -0.051175 0.361986 13 H -0.006289 0.002365 0.002076 -0.035449 0.363295 -0.033046 14 H 0.002366 -0.006288 -0.033003 0.363267 -0.035421 0.002069 15 C -0.000114 -0.000106 0.000364 -0.000034 -0.000034 0.000365 16 C -0.021643 -0.036128 -0.012678 -0.013001 -0.025086 0.159051 17 C -0.036036 -0.021774 0.159244 -0.025225 -0.012973 -0.012626 18 H -0.000760 -0.000768 0.001406 -0.000039 -0.000039 0.001401 19 H 0.000164 0.001388 0.002270 0.000144 -0.002550 -0.034806 20 H 0.001385 0.000178 -0.034889 -0.002551 0.000139 0.002269 21 H 0.000461 0.000463 -0.000134 0.000005 0.000005 -0.000134 22 O 0.002944 0.003097 -0.033034 0.000869 0.000256 -0.000163 23 O 0.003092 0.002967 -0.000169 0.000258 0.000863 -0.032952 7 8 9 10 11 12 1 C 0.368947 -0.050661 0.006847 0.000770 0.004048 -0.036894 2 C -0.050680 0.368956 -0.036890 0.004051 0.000771 0.006847 3 C 0.005937 -0.050513 0.361977 -0.039174 0.002017 0.000278 4 C -0.000132 0.005175 -0.051154 0.359013 -0.030676 0.005494 5 C 0.005177 -0.000131 0.005493 -0.030686 0.359026 -0.051175 6 C -0.050520 0.005937 0.000279 0.002022 -0.039158 0.361986 7 H 0.612722 -0.007234 -0.000140 0.000015 -0.000175 -0.007364 8 H -0.007234 0.612688 -0.007364 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007364 0.607343 -0.001362 -0.000179 -0.000004 10 H 0.000015 -0.000175 -0.001362 0.627291 -0.012259 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012259 0.627278 -0.001368 12 H -0.007364 -0.000140 -0.000004 -0.000179 -0.001368 0.607343 13 H -0.000024 0.000005 -0.000119 0.004906 -0.042691 -0.000895 14 H 0.000005 -0.000024 -0.000901 -0.042678 0.004904 -0.000119 15 C -0.000235 -0.000236 -0.000118 -0.000011 -0.000011 -0.000118 16 C 0.000660 0.000523 0.001643 0.000642 -0.006434 -0.014473 17 C 0.000524 0.000656 -0.014519 -0.006432 0.000641 0.001634 18 H 0.001128 0.001128 -0.000006 -0.000003 -0.000003 -0.000006 19 H -0.000176 0.000013 -0.000062 -0.000587 0.008627 -0.000540 20 H 0.000013 -0.000176 -0.000551 0.008638 -0.000586 -0.000062 21 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 22 O -0.000046 0.000097 0.001673 0.000187 -0.000005 -0.000020 23 O 0.000091 -0.000046 -0.000020 -0.000005 0.000187 0.001668 13 14 15 16 17 18 1 C -0.006289 0.002366 -0.000114 -0.021643 -0.036036 -0.000760 2 C 0.002365 -0.006288 -0.000106 -0.036128 -0.021774 -0.000768 3 C 0.002076 -0.033003 0.000364 -0.012678 0.159244 0.001406 4 C -0.035449 0.363267 -0.000034 -0.013001 -0.025225 -0.000039 5 C 0.363295 -0.035421 -0.000034 -0.025086 -0.012973 -0.000039 6 C -0.033046 0.002069 0.000365 0.159051 -0.012626 0.001401 7 H -0.000024 0.000005 -0.000235 0.000660 0.000524 0.001128 8 H 0.000005 -0.000024 -0.000236 0.000523 0.000656 0.001128 9 H -0.000119 -0.000901 -0.000118 0.001643 -0.014519 -0.000006 10 H 0.004906 -0.042678 -0.000011 0.000642 -0.006432 -0.000003 11 H -0.042691 0.004904 -0.000011 -0.006434 0.000641 -0.000003 12 H -0.000895 -0.000119 -0.000118 -0.014473 0.001634 -0.000006 13 H 0.608963 -0.011025 0.000001 0.002908 0.000494 0.000002 14 H -0.011025 0.608915 0.000001 0.000493 0.002915 0.000002 15 C 0.000001 0.000001 4.669259 -0.053330 -0.053344 0.361529 16 C 0.002908 0.000493 -0.053330 4.931916 0.471452 0.003754 17 C 0.000494 0.002915 -0.053344 0.471452 4.932187 0.003745 18 H 0.000002 0.000002 0.361529 0.003754 0.003745 0.626092 19 H -0.000344 0.000025 0.005553 0.367986 -0.040679 -0.000344 20 H 0.000025 -0.000344 0.005550 -0.040664 0.367969 -0.000345 21 H 0.000000 0.000000 0.355661 0.004154 0.004162 -0.059681 22 O -0.000001 -0.000042 0.250669 -0.036298 0.226553 -0.044661 23 O -0.000042 -0.000001 0.250607 0.226621 -0.036307 -0.044658 19 20 21 22 23 1 C 0.000164 0.001385 0.000461 0.002944 0.003092 2 C 0.001388 0.000178 0.000463 0.003097 0.002967 3 C 0.002270 -0.034889 -0.000134 -0.033034 -0.000169 4 C 0.000144 -0.002551 0.000005 0.000869 0.000258 5 C -0.002550 0.000139 0.000005 0.000256 0.000863 6 C -0.034806 0.002269 -0.000134 -0.000163 -0.032952 7 H -0.000176 0.000013 -0.000005 -0.000046 0.000091 8 H 0.000013 -0.000176 -0.000005 0.000097 -0.000046 9 H -0.000062 -0.000551 0.000001 0.001673 -0.000020 10 H -0.000587 0.008638 0.000000 0.000187 -0.000005 11 H 0.008627 -0.000586 0.000000 -0.000005 0.000187 12 H -0.000540 -0.000062 0.000001 -0.000020 0.001668 13 H -0.000344 0.000025 0.000000 -0.000001 -0.000042 14 H 0.000025 -0.000344 0.000000 -0.000042 -0.000001 15 C 0.005553 0.005550 0.355661 0.250669 0.250607 16 C 0.367986 -0.040664 0.004154 -0.036298 0.226621 17 C -0.040679 0.367969 0.004162 0.226553 -0.036307 18 H -0.000344 -0.000345 -0.059681 -0.044661 -0.044658 19 H 0.562632 -0.001619 0.000066 0.002058 -0.034809 20 H -0.001619 0.562721 0.000066 -0.034804 0.002058 21 H 0.000066 0.000066 0.620094 -0.037550 -0.037539 22 O 0.002058 -0.034804 -0.037550 8.234708 -0.040873 23 O -0.034809 0.002058 -0.037539 -0.040873 8.234543 Mulliken charges: 1 1 C -0.105770 2 C -0.105848 3 C -0.157497 4 C -0.269607 5 C -0.269671 6 C -0.157536 7 H 0.121510 8 H 0.121510 9 H 0.128134 10 H 0.126014 11 H 0.126031 12 H 0.128106 13 H 0.144885 14 H 0.144883 15 C 0.208129 16 C 0.087931 17 C 0.087740 18 H 0.151124 19 H 0.165591 20 H 0.165580 21 H 0.149908 22 O -0.495615 23 O -0.495534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015741 2 C 0.015663 3 C -0.029363 4 C 0.001290 5 C 0.001245 6 C -0.029430 15 C 0.509161 16 C 0.253522 17 C 0.253319 22 O -0.495615 23 O -0.495534 APT charges: 1 1 C -0.497335 2 C -0.497500 3 C -0.482193 4 C -0.945826 5 C -0.945964 6 C -0.482037 7 H 0.489249 8 H 0.489206 9 H 0.466511 10 H 0.407727 11 H 0.407735 12 H 0.466508 13 H 0.558175 14 H 0.558137 15 C -0.524163 16 C -0.353661 17 C -0.353771 18 H 0.304460 19 H 0.483178 20 H 0.483250 21 H 0.634343 22 O -0.333130 23 O -0.332899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008087 2 C -0.008294 3 C -0.015682 4 C 0.020038 5 C 0.019945 6 C -0.015529 15 C 0.414640 16 C 0.129517 17 C 0.129480 22 O -0.333130 23 O -0.332899 Electronic spatial extent (au): = 1410.8190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4378 Y= 0.0000 Z= -0.6646 Tot= 0.7958 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6258 YY= -66.2822 ZZ= -62.7805 XY= 0.0028 XZ= -3.8736 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0630 YY= -1.7194 ZZ= 1.7823 XY= 0.0028 XZ= -3.8736 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3709 YYY= 0.0036 ZZZ= -3.1509 XYY= 4.3872 XXY= -0.0082 XXZ= 2.3016 XZZ= -9.8002 YZZ= -0.0056 YYZ= -2.9587 XYZ= 0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6114 YYYY= -455.1780 ZZZZ= -374.2122 XXXY= 0.0360 XXXZ= -9.5827 YYYX= -0.0074 YYYZ= -0.0011 ZZZX= -10.5901 ZZZY= 0.0071 XXYY= -266.3599 XXZZ= -239.5710 YYZZ= -133.3014 XXYZ= -0.0025 YYXZ= -2.6234 ZZXY= -0.0022 N-N= 6.586154803756D+02 E-N=-2.482300009516D+03 KE= 4.957891728844D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.796 -0.024 173.587 16.425 0.023 165.689 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 0.004954305 0.015261190 0.013698297 2 6 0.004999430 -0.015253410 0.013690511 3 6 -0.011014772 -0.001647905 -0.018264168 4 6 0.014048992 0.008934836 -0.000094162 5 6 0.014059936 -0.008910954 -0.000112021 6 6 -0.011032760 0.001672602 -0.018272329 7 1 -0.001475982 -0.000388528 -0.000143846 8 1 -0.001479338 0.000387441 -0.000137486 9 1 0.001650222 0.000139942 0.003608305 10 1 -0.000765157 0.000223006 0.004956105 11 1 -0.000762173 -0.000233394 0.004950324 12 1 0.001651223 -0.000168371 0.003615550 13 1 -0.005668627 0.002518367 -0.003750537 14 1 -0.005668046 -0.002522962 -0.003747545 15 6 0.022872234 0.000019457 -0.021296242 16 6 -0.004288183 -0.014641534 0.020491597 17 6 -0.004279814 0.014629637 0.020498165 18 1 -0.008497140 -0.000000756 -0.002827307 19 1 -0.000368512 0.003915973 -0.011782115 20 1 -0.000370085 -0.003918556 -0.011759664 21 1 -0.000564897 -0.000006669 0.007631490 22 8 -0.004000786 -0.018082830 -0.000492472 23 8 -0.004000073 0.018073416 -0.000460448 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872234 RMS 0.009299376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015480887 RMS 0.003591878 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 --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03487 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05539 0.07206 0.07280 0.07505 Eigenvalues --- 0.07653 0.07883 0.08527 0.09269 0.09516 Eigenvalues --- 0.09588 0.10109 0.10658 0.10979 0.11818 Eigenvalues --- 0.11896 0.12700 0.14579 0.18653 0.19123 Eigenvalues --- 0.23562 0.25505 0.25895 0.26152 0.28654 Eigenvalues --- 0.29815 0.29994 0.30414 0.31515 0.31910 Eigenvalues --- 0.32176 0.32741 0.33971 0.35267 0.35277 Eigenvalues --- 0.35974 0.36063 0.37419 0.38792 0.39130 Eigenvalues --- 0.41541 0.41726 0.43882 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.55212 -0.55158 0.18634 -0.18633 -0.14242 D79 R21 D11 D5 D14 1 0.14227 0.13197 -0.12188 0.12181 -0.12043 RFO step: Lambda0=4.223940338D-03 Lambda=-1.19749799D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03930641 RMS(Int)= 0.00049605 Iteration 2 RMS(Cart)= 0.00048827 RMS(Int)= 0.00016071 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66063 -0.01158 0.00000 0.00280 0.00251 2.66313 R2 2.62355 0.01191 0.00000 -0.00451 -0.00465 2.61890 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 2.62372 0.01190 0.00000 -0.00457 -0.00471 2.61901 R5 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R6 2.85372 0.00361 0.00000 0.00561 0.00557 2.85929 R7 2.05838 -0.00043 0.00000 -0.00077 -0.00077 2.05760 R8 4.04606 0.00085 0.00000 0.18395 0.18407 4.23013 R9 2.91501 0.00339 0.00000 0.01878 0.01866 2.93367 R10 2.08946 -0.00451 0.00000 -0.01017 -0.01017 2.07930 R11 2.10001 -0.00712 0.00000 -0.01743 -0.01743 2.08258 R12 2.85361 0.00362 0.00000 0.00567 0.00563 2.85923 R13 2.08944 -0.00451 0.00000 -0.01015 -0.01015 2.07929 R14 2.10004 -0.00712 0.00000 -0.01744 -0.01744 2.08259 R15 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05758 R16 4.04917 0.00083 0.00000 0.18332 0.18344 4.23261 R17 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R18 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R19 2.74583 -0.01548 0.00000 -0.04365 -0.04345 2.70239 R20 2.74596 -0.01548 0.00000 -0.04369 -0.04348 2.70247 R21 2.64444 0.00247 0.00000 -0.02294 -0.02279 2.62165 R22 2.02807 0.00530 0.00000 0.00888 0.00888 2.03696 R23 2.66713 -0.00892 0.00000 -0.03071 -0.03079 2.63634 R24 2.02819 0.00528 0.00000 0.00882 0.00882 2.03701 R25 2.66739 -0.00892 0.00000 -0.03080 -0.03088 2.63651 A1 2.06027 -0.00029 0.00000 0.00497 0.00481 2.06508 A2 2.09694 0.00015 0.00000 -0.00215 -0.00226 2.09468 A3 2.10992 -0.00012 0.00000 -0.00752 -0.00760 2.10232 A4 2.06020 -0.00030 0.00000 0.00496 0.00480 2.06500 A5 2.09700 0.00015 0.00000 -0.00218 -0.00229 2.09471 A6 2.10990 -0.00011 0.00000 -0.00749 -0.00757 2.10233 A7 2.09442 0.00006 0.00000 0.00587 0.00602 2.10043 A8 2.09644 -0.00077 0.00000 -0.00749 -0.00763 2.08880 A9 1.70262 0.00252 0.00000 0.00312 0.00314 1.70576 A10 2.01599 -0.00079 0.00000 0.00429 0.00427 2.02026 A11 1.66250 0.00102 0.00000 -0.01268 -0.01284 1.64966 A12 1.71227 0.00002 0.00000 0.00304 0.00323 1.71550 A13 1.96885 -0.00150 0.00000 -0.00029 -0.00049 1.96836 A14 1.93893 -0.00149 0.00000 -0.00833 -0.00825 1.93067 A15 1.87878 0.00169 0.00000 0.00316 0.00322 1.88200 A16 1.92709 0.00171 0.00000 0.00919 0.00917 1.93626 A17 1.90612 0.00023 0.00000 -0.00333 -0.00319 1.90293 A18 1.83854 -0.00054 0.00000 -0.00056 -0.00059 1.83795 A19 1.96892 -0.00151 0.00000 -0.00033 -0.00053 1.96840 A20 1.92708 0.00172 0.00000 0.00921 0.00920 1.93628 A21 1.90607 0.00023 0.00000 -0.00332 -0.00318 1.90289 A22 1.93894 -0.00149 0.00000 -0.00834 -0.00827 1.93067 A23 1.87875 0.00170 0.00000 0.00319 0.00325 1.88200 A24 1.83854 -0.00055 0.00000 -0.00058 -0.00061 1.83793 A25 2.09459 0.00006 0.00000 0.00582 0.00597 2.10056 A26 2.09664 -0.00076 0.00000 -0.00755 -0.00770 2.08894 A27 1.70196 0.00252 0.00000 0.00324 0.00326 1.70522 A28 2.01608 -0.00078 0.00000 0.00427 0.00426 2.02034 A29 1.66205 0.00103 0.00000 -0.01257 -0.01274 1.64931 A30 1.71225 0.00001 0.00000 0.00313 0.00332 1.71557 A31 2.03078 -0.00764 0.00000 -0.07375 -0.07367 1.95712 A32 1.89747 0.00171 0.00000 0.01532 0.01502 1.91249 A33 1.89737 0.00171 0.00000 0.01534 0.01503 1.91240 A34 1.88611 0.00076 0.00000 0.01879 0.01840 1.90451 A35 1.88610 0.00076 0.00000 0.01878 0.01839 1.90450 A36 1.85874 0.00363 0.00000 0.01215 0.01205 1.87079 A37 1.88230 -0.00062 0.00000 -0.00882 -0.00861 1.87369 A38 1.53277 0.00226 0.00000 0.00140 0.00056 1.53334 A39 1.77878 0.00559 0.00000 0.01674 0.01666 1.79544 A40 2.29976 -0.00319 0.00000 -0.03816 -0.03824 2.26152 A41 1.90626 -0.00306 0.00000 -0.00136 -0.00144 1.90482 A42 1.94743 0.00302 0.00000 0.03831 0.03844 1.98587 A43 1.88281 -0.00061 0.00000 -0.00888 -0.00866 1.87415 A44 1.53366 0.00226 0.00000 0.00118 0.00034 1.53401 A45 1.77880 0.00559 0.00000 0.01674 0.01665 1.79546 A46 2.29925 -0.00319 0.00000 -0.03801 -0.03810 2.26115 A47 1.90612 -0.00307 0.00000 -0.00135 -0.00143 1.90468 A48 1.94726 0.00302 0.00000 0.03832 0.03846 1.98572 A49 1.86977 0.00120 0.00000 -0.00279 -0.00280 1.86697 A50 1.86978 0.00120 0.00000 -0.00282 -0.00283 1.86696 D1 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D2 2.95186 -0.00154 0.00000 -0.02835 -0.02847 2.92339 D3 -2.95145 0.00154 0.00000 0.02825 0.02838 -2.92308 D4 0.00012 0.00000 0.00000 -0.00007 -0.00007 0.00005 D5 0.61809 0.00355 0.00000 -0.01810 -0.01807 0.60002 D6 -2.95024 -0.00062 0.00000 -0.01031 -0.01026 -2.96050 D7 -1.13607 0.00078 0.00000 -0.00666 -0.00645 -1.14253 D8 -2.71482 0.00203 0.00000 -0.04598 -0.04599 -2.76081 D9 0.00003 -0.00214 0.00000 -0.03819 -0.03818 -0.03815 D10 1.81420 -0.00075 0.00000 -0.03453 -0.03437 1.77982 D11 -0.61866 -0.00355 0.00000 0.01816 0.01813 -0.60053 D12 2.95095 0.00061 0.00000 0.01002 0.00998 2.96093 D13 1.13640 -0.00079 0.00000 0.00654 0.00633 1.14274 D14 2.71443 -0.00203 0.00000 0.04608 0.04609 2.76051 D15 0.00085 0.00214 0.00000 0.03794 0.03794 0.03879 D16 -1.81370 0.00074 0.00000 0.03445 0.03429 -1.77940 D17 0.58871 0.00301 0.00000 -0.01889 -0.01881 0.56990 D18 2.76328 0.00298 0.00000 -0.01342 -0.01346 2.74982 D19 -1.51539 0.00252 0.00000 -0.01668 -0.01669 -1.53208 D20 -2.96202 -0.00097 0.00000 -0.01393 -0.01381 -2.97582 D21 -0.78745 -0.00100 0.00000 -0.00846 -0.00845 -0.79590 D22 1.21707 -0.00147 0.00000 -0.01172 -0.01169 1.20538 D23 -1.18908 -0.00058 0.00000 -0.01610 -0.01589 -1.20497 D24 0.98549 -0.00062 0.00000 -0.01063 -0.01054 0.97494 D25 2.99001 -0.00108 0.00000 -0.01389 -0.01378 2.97623 D26 -0.99920 0.00063 0.00000 0.00376 0.00365 -0.99555 D27 2.95447 0.00331 0.00000 0.04663 0.04658 3.00105 D28 1.00665 -0.00050 0.00000 0.00645 0.00621 1.01286 D29 1.11695 0.00138 0.00000 0.00770 0.00771 1.12465 D30 -1.21257 0.00406 0.00000 0.05057 0.05063 -1.16193 D31 3.12280 0.00025 0.00000 0.01038 0.01026 3.13306 D32 -3.12878 0.00079 0.00000 0.01001 0.01000 -3.11878 D33 0.82489 0.00347 0.00000 0.05289 0.05293 0.87782 D34 -1.12293 -0.00034 0.00000 0.01270 0.01256 -1.11037 D35 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00023 D36 2.18081 -0.00176 0.00000 -0.00406 -0.00414 2.17668 D37 -2.08863 -0.00132 0.00000 -0.00150 -0.00154 -2.09018 D38 -2.18130 0.00176 0.00000 0.00413 0.00420 -2.17710 D39 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00019 D40 2.01353 0.00044 0.00000 0.00258 0.00262 2.01614 D41 2.08811 0.00132 0.00000 0.00156 0.00160 2.08971 D42 -2.01399 -0.00044 0.00000 -0.00254 -0.00258 -2.01657 D43 -0.00025 0.00000 0.00000 0.00002 0.00002 -0.00023 D44 -0.58816 -0.00301 0.00000 0.01883 0.01875 -0.56941 D45 2.96132 0.00098 0.00000 0.01420 0.01408 2.97540 D46 1.18862 0.00059 0.00000 0.01622 0.01602 1.20464 D47 -2.76278 -0.00298 0.00000 0.01336 0.01340 -2.74938 D48 0.78670 0.00101 0.00000 0.00873 0.00873 0.79542 D49 -0.98600 0.00062 0.00000 0.01075 0.01067 -0.97533 D50 1.51590 -0.00252 0.00000 0.01664 0.01664 1.53254 D51 -1.21781 0.00147 0.00000 0.01200 0.01197 -1.20584 D52 -2.99051 0.00109 0.00000 0.01403 0.01392 -2.97660 D53 0.99947 -0.00063 0.00000 -0.00381 -0.00370 0.99577 D54 -2.95414 -0.00331 0.00000 -0.04670 -0.04665 -3.00080 D55 -1.00634 0.00049 0.00000 -0.00650 -0.00627 -1.01261 D56 -1.11664 -0.00138 0.00000 -0.00775 -0.00776 -1.12440 D57 1.21293 -0.00406 0.00000 -0.05064 -0.05071 1.16222 D58 -3.12245 -0.00025 0.00000 -0.01044 -0.01032 -3.13277 D59 3.12909 -0.00079 0.00000 -0.01008 -0.01007 3.11902 D60 -0.82453 -0.00347 0.00000 -0.05298 -0.05302 -0.87755 D61 1.12327 0.00034 0.00000 -0.01278 -0.01263 1.11064 D62 1.88882 0.00396 0.00000 0.05223 0.05245 1.94127 D63 -2.17561 -0.00393 0.00000 -0.01700 -0.01727 -2.19289 D64 -0.15277 -0.00084 0.00000 0.02009 0.02010 -0.13268 D65 -1.88911 -0.00396 0.00000 -0.05218 -0.05240 -1.94151 D66 2.17540 0.00393 0.00000 0.01703 0.01730 2.19271 D67 0.15256 0.00083 0.00000 -0.02006 -0.02007 0.13249 D68 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00014 D69 1.80835 0.00091 0.00000 -0.02794 -0.02761 1.78075 D70 -1.92020 -0.00474 0.00000 -0.01440 -0.01435 -1.93455 D71 -1.80716 -0.00091 0.00000 0.02763 0.02730 -1.77986 D72 0.00136 0.00000 0.00000 -0.00033 -0.00033 0.00103 D73 2.55599 -0.00565 0.00000 0.01321 0.01293 2.56892 D74 1.91967 0.00473 0.00000 0.01448 0.01443 1.93410 D75 -2.55500 0.00564 0.00000 -0.01349 -0.01321 -2.56821 D76 -0.00037 -0.00001 0.00000 0.00005 0.00005 -0.00031 D77 1.89190 0.00059 0.00000 0.01091 0.01099 1.90289 D78 -0.09622 -0.00018 0.00000 0.01342 0.01333 -0.08289 D79 -2.77879 0.00603 0.00000 0.02794 0.02804 -2.75076 D80 -1.89184 -0.00059 0.00000 -0.01094 -0.01102 -1.90285 D81 0.09680 0.00019 0.00000 -0.01351 -0.01341 0.08339 D82 2.77790 -0.00603 0.00000 -0.02775 -0.02784 2.75007 Item Value Threshold Converged? Maximum Force 0.015481 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190938 0.001800 NO RMS Displacement 0.039262 0.001200 NO Predicted change in Energy=-4.002893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656864 -0.705472 1.485288 2 6 0 0.656230 0.703798 1.486000 3 6 0 1.031407 1.361937 0.325454 4 6 0 2.098083 0.777068 -0.574278 5 6 0 2.098797 -0.775362 -0.575075 6 6 0 1.032907 -1.362172 0.324272 7 1 0 0.180195 -1.249882 2.296489 8 1 0 0.179122 1.246978 2.297757 9 1 0 0.879421 2.436886 0.242080 10 1 0 2.000841 1.170785 -1.597130 11 1 0 2.001721 -1.168137 -1.598301 12 1 0 0.881576 -2.437095 0.239563 13 1 0 3.077376 -1.134388 -0.217273 14 1 0 3.076229 1.136666 -0.215886 15 6 0 -2.441662 -0.000561 0.278504 16 6 0 -0.672309 -0.693225 -0.964703 17 6 0 -0.672351 0.694094 -0.963742 18 1 0 -2.338553 -0.001221 1.370474 19 1 0 -0.319514 -1.379427 -1.717400 20 1 0 -0.320251 1.381073 -1.716101 21 1 0 -3.493489 -0.000572 -0.037869 22 8 0 -1.789440 1.150805 -0.263699 23 8 0 -1.789024 -1.151120 -0.265024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409270 0.000000 3 C 2.399933 1.385920 0.000000 4 C 2.918364 2.515761 1.513072 0.000000 5 C 2.515780 2.918380 2.553099 1.552430 0.000000 6 C 1.385865 2.399943 2.724110 2.553104 1.513041 7 H 1.087034 2.168033 3.380997 4.003514 3.485984 8 H 2.168042 1.087027 2.151647 3.485945 4.003520 9 H 3.386667 2.144934 1.088837 2.215079 3.531735 10 H 3.850704 3.395843 2.161636 1.100317 2.200382 11 H 3.395765 3.850636 3.323194 2.200394 1.100314 12 H 2.144958 3.386678 3.802955 3.531723 2.215089 13 H 2.990245 3.484539 3.272947 2.177184 1.102061 14 H 3.484364 2.990014 2.127226 1.102054 2.177209 15 C 3.399131 3.398691 3.731061 4.684147 4.684515 16 C 2.787348 3.118114 2.964936 3.160581 2.799569 17 C 3.118228 2.786836 2.238488 2.798905 3.160637 18 H 3.079233 3.078818 3.782447 4.906275 4.906580 19 H 3.415368 3.943815 3.676046 3.435400 2.741903 20 H 3.944277 3.415504 2.448528 2.741701 3.435687 21 H 4.476865 4.476436 4.739527 5.670815 5.671204 22 O 3.533995 3.040158 2.889439 3.917777 4.350340 23 O 3.040487 3.533563 3.823474 4.350075 3.918224 6 7 8 9 10 6 C 0.000000 7 H 2.151597 0.000000 8 H 3.381014 2.496861 0.000000 9 H 3.803045 4.278057 2.476309 0.000000 10 H 3.323335 4.933017 4.300537 2.498658 0.000000 11 H 2.161606 4.300469 4.932943 4.200328 2.338923 12 H 1.088823 2.476359 4.278084 4.873982 4.200357 13 H 2.127208 3.837447 4.516211 4.218532 2.894263 14 H 3.272786 4.516044 3.837160 2.593505 1.750844 15 C 3.732118 3.536552 3.535851 4.119716 4.962449 16 C 2.239801 3.416432 3.890112 3.696185 3.319674 17 C 2.965656 3.890371 3.415854 2.626656 2.788256 18 H 3.783314 2.959856 2.959146 4.192015 5.386151 19 H 2.449033 4.046950 4.823705 4.454352 3.449942 20 H 3.676894 4.824236 4.047025 2.527534 2.333633 21 H 4.740607 4.528350 4.527648 5.014171 5.830184 22 O 3.824448 4.024590 3.231956 3.005434 4.018044 23 O 2.890520 3.232480 4.023968 4.500171 4.639918 11 12 13 14 15 11 H 0.000000 12 H 2.498544 0.000000 13 H 1.750832 2.593701 0.000000 14 H 2.894435 4.218495 2.271055 0.000000 15 C 4.962790 4.120937 5.656071 5.655513 0.000000 16 C 2.788804 2.627907 3.848821 4.238014 2.270673 17 C 3.319824 3.696887 4.238044 3.847987 2.270724 18 H 5.386400 4.193050 5.756501 5.755970 1.096827 19 H 2.333872 2.528039 3.721463 4.485124 3.223108 20 H 3.450203 4.455044 4.485298 3.721082 3.223004 21 H 5.830565 5.015456 6.670382 6.669797 1.098377 22 O 4.640211 4.501180 5.376817 4.865924 1.430042 23 O 4.018416 3.006733 4.866664 5.376529 1.430086 16 17 18 19 20 16 C 0.000000 17 C 1.387320 0.000000 18 H 2.950982 2.950976 0.000000 19 H 1.077911 2.234276 3.938393 0.000000 20 H 2.234112 1.077942 3.938430 2.760501 0.000000 21 H 3.049236 3.049365 1.821348 3.846581 3.846408 22 O 2.267120 1.395182 2.073454 3.267416 2.078705 23 O 1.395088 2.267154 2.073428 2.078698 3.267251 21 22 23 21 H 0.000000 22 O 2.068925 0.000000 23 O 2.068951 2.301925 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 0.700376 -0.705320 1.465286 2 6 0 0.699836 0.703950 1.465837 3 6 0 1.041549 1.361923 0.294906 4 6 0 2.081902 0.776881 -0.635027 5 6 0 2.082512 -0.775549 -0.635647 6 6 0 1.042870 -1.362187 0.294028 7 1 0 0.247183 -1.249601 2.289917 8 1 0 0.246277 1.247259 2.290898 9 1 0 0.887285 2.436869 0.215798 10 1 0 1.955332 1.170476 -1.654713 11 1 0 1.956055 -1.168447 -1.655612 12 1 0 0.889112 -2.437111 0.213838 13 1 0 3.070948 -1.134585 -0.306064 14 1 0 3.069960 1.136469 -0.304934 15 6 0 -2.431507 -0.000387 0.347938 16 6 0 -0.698642 -0.693305 -0.945506 17 6 0 -0.698582 0.694014 -0.944720 18 1 0 -2.297066 -0.000916 1.436495 19 1 0 -0.367654 -1.379622 -1.707942 20 1 0 -0.368208 1.380879 -1.706972 21 1 0 -3.491990 -0.000379 0.061917 22 8 0 -1.795073 1.150874 -0.212927 23 8 0 -1.794816 -1.151050 -0.213971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376550 1.0405178 0.9660333 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9254033216 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000066 -0.013857 0.000023 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489120020 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 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 0.002926030 0.004714409 0.004939140 2 6 0.002939261 -0.004713229 0.004937801 3 6 -0.004615961 -0.000724863 -0.006809699 4 6 0.004728880 0.002887516 0.000220653 5 6 0.004731435 -0.002881654 0.000215997 6 6 -0.004632980 0.000739318 -0.006820677 7 1 -0.000907717 -0.000057227 -0.000293428 8 1 -0.000908559 0.000056830 -0.000291810 9 1 0.000904818 0.000167336 0.001925551 10 1 -0.000432258 0.000036450 0.001386361 11 1 -0.000432023 -0.000038402 0.001384470 12 1 0.000908431 -0.000176556 0.001932075 13 1 -0.001481220 0.000608404 -0.001113067 14 1 -0.001481134 -0.000611045 -0.001111380 15 6 0.005970915 0.000006062 -0.006595417 16 6 -0.000426829 -0.006649737 0.006970559 17 6 -0.000442117 0.006638979 0.006966769 18 1 -0.002967824 -0.000000195 -0.000672555 19 1 -0.000166118 0.002438838 -0.004646150 20 1 -0.000159046 -0.002436800 -0.004636684 21 1 -0.000466740 -0.000002041 0.002494058 22 8 -0.001796749 -0.004439991 -0.000194484 23 8 -0.001792493 0.004437595 -0.000188084 ------------------------------------------------------------------- Cartesian Forces: Max 0.006970559 RMS 0.003214605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003892480 RMS 0.001176633 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 --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03487 Eigenvalues --- 0.03607 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05193 0.05490 0.07205 0.07279 0.07504 Eigenvalues --- 0.07639 0.07910 0.08526 0.09237 0.09515 Eigenvalues --- 0.09553 0.10090 0.10657 0.10976 0.11814 Eigenvalues --- 0.11889 0.12697 0.14576 0.18650 0.19102 Eigenvalues --- 0.23560 0.25518 0.25894 0.26145 0.28659 Eigenvalues --- 0.29814 0.29992 0.30416 0.31514 0.31910 Eigenvalues --- 0.32137 0.32741 0.33971 0.35267 0.35277 Eigenvalues --- 0.35974 0.36065 0.37513 0.38792 0.39128 Eigenvalues --- 0.41538 0.41742 0.43862 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.55927 -0.55877 -0.17959 0.17959 -0.14579 D79 R21 D11 D5 D14 1 0.14568 0.12721 -0.11965 0.11959 -0.11608 RFO step: Lambda0=5.933846464D-04 Lambda=-2.37415803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03507569 RMS(Int)= 0.00048806 Iteration 2 RMS(Cart)= 0.00053722 RMS(Int)= 0.00009798 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66313 -0.00350 0.00000 0.00359 0.00348 2.66662 R2 2.61890 0.00389 0.00000 -0.00445 -0.00450 2.61440 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 2.61901 0.00389 0.00000 -0.00458 -0.00463 2.61438 R5 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R6 2.85929 0.00122 0.00000 0.00294 0.00294 2.86223 R7 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R8 4.23013 0.00086 0.00000 0.11191 0.11195 4.34208 R9 2.93367 0.00109 0.00000 0.01025 0.01024 2.94390 R10 2.07930 -0.00124 0.00000 -0.00384 -0.00384 2.07546 R11 2.08258 -0.00188 0.00000 -0.00628 -0.00628 2.07630 R12 2.85923 0.00122 0.00000 0.00301 0.00300 2.86224 R13 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R14 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R15 2.05758 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R16 4.23261 0.00085 0.00000 0.10972 0.10976 4.34237 R17 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R18 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R19 2.70239 -0.00360 0.00000 -0.01186 -0.01182 2.69057 R20 2.70247 -0.00360 0.00000 -0.01196 -0.01192 2.69055 R21 2.62165 0.00190 0.00000 -0.01000 -0.00993 2.61172 R22 2.03696 0.00164 0.00000 0.00463 0.00463 2.04159 R23 2.63634 -0.00147 0.00000 -0.01130 -0.01131 2.62502 R24 2.03701 0.00163 0.00000 0.00456 0.00456 2.04158 R25 2.63651 -0.00146 0.00000 -0.01150 -0.01152 2.62499 A1 2.06508 -0.00011 0.00000 0.00314 0.00308 2.06816 A2 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A3 2.10232 -0.00008 0.00000 -0.00572 -0.00589 2.09643 A4 2.06500 -0.00011 0.00000 0.00322 0.00316 2.06816 A5 2.09471 0.00005 0.00000 -0.00335 -0.00353 2.09117 A6 2.10233 -0.00008 0.00000 -0.00573 -0.00590 2.09643 A7 2.10043 -0.00011 0.00000 0.00316 0.00322 2.10366 A8 2.08880 -0.00032 0.00000 -0.00962 -0.00972 2.07908 A9 1.70576 0.00112 0.00000 0.00219 0.00221 1.70797 A10 2.02026 -0.00020 0.00000 0.00411 0.00415 2.02441 A11 1.64966 0.00032 0.00000 -0.00925 -0.00933 1.64032 A12 1.71550 0.00007 0.00000 0.01318 0.01327 1.72877 A13 1.96836 -0.00044 0.00000 0.00029 0.00020 1.96856 A14 1.93067 -0.00058 0.00000 -0.00578 -0.00576 1.92492 A15 1.88200 0.00060 0.00000 0.00299 0.00301 1.88501 A16 1.93626 0.00054 0.00000 0.00180 0.00180 1.93807 A17 1.90293 0.00005 0.00000 0.00057 0.00061 1.90354 A18 1.83795 -0.00013 0.00000 0.00028 0.00027 1.83823 A19 1.96840 -0.00044 0.00000 0.00025 0.00016 1.96856 A20 1.93628 0.00055 0.00000 0.00179 0.00180 1.93808 A21 1.90289 0.00004 0.00000 0.00062 0.00065 1.90354 A22 1.93067 -0.00058 0.00000 -0.00581 -0.00578 1.92489 A23 1.88200 0.00060 0.00000 0.00300 0.00302 1.88503 A24 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83823 A25 2.10056 -0.00011 0.00000 0.00304 0.00310 2.10366 A26 2.08894 -0.00032 0.00000 -0.00976 -0.00986 2.07908 A27 1.70522 0.00112 0.00000 0.00265 0.00267 1.70789 A28 2.02034 -0.00020 0.00000 0.00403 0.00406 2.02440 A29 1.64931 0.00033 0.00000 -0.00895 -0.00904 1.64027 A30 1.71557 0.00006 0.00000 0.01328 0.01337 1.72894 A31 1.95712 -0.00267 0.00000 -0.03501 -0.03500 1.92212 A32 1.91249 0.00062 0.00000 0.00438 0.00442 1.91691 A33 1.91240 0.00062 0.00000 0.00448 0.00452 1.91692 A34 1.90451 0.00032 0.00000 0.00997 0.00992 1.91443 A35 1.90450 0.00032 0.00000 0.00998 0.00993 1.91442 A36 1.87079 0.00096 0.00000 0.00815 0.00776 1.87855 A37 1.87369 -0.00034 0.00000 -0.00500 -0.00492 1.86877 A38 1.53334 0.00095 0.00000 0.01059 0.01024 1.54357 A39 1.79544 0.00236 0.00000 0.01213 0.01213 1.80757 A40 2.26152 -0.00151 0.00000 -0.03812 -0.03808 2.22345 A41 1.90482 -0.00104 0.00000 0.00220 0.00207 1.90689 A42 1.98587 0.00117 0.00000 0.02796 0.02788 2.01375 A43 1.87415 -0.00033 0.00000 -0.00545 -0.00538 1.86877 A44 1.53401 0.00094 0.00000 0.00989 0.00952 1.54353 A45 1.79546 0.00237 0.00000 0.01202 0.01202 1.80747 A46 2.26115 -0.00151 0.00000 -0.03771 -0.03767 2.22348 A47 1.90468 -0.00105 0.00000 0.00236 0.00223 1.90692 A48 1.98572 0.00117 0.00000 0.02810 0.02805 2.01377 A49 1.86697 0.00056 0.00000 -0.00233 -0.00278 1.86419 A50 1.86696 0.00056 0.00000 -0.00232 -0.00276 1.86419 D1 0.00026 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D2 2.92339 -0.00073 0.00000 -0.03082 -0.03087 2.89252 D3 -2.92308 0.00073 0.00000 0.03045 0.03051 -2.89257 D4 0.00005 0.00000 0.00000 -0.00009 -0.00008 -0.00004 D5 0.60002 0.00134 0.00000 -0.01174 -0.01173 0.58830 D6 -2.96050 -0.00040 0.00000 -0.01813 -0.01806 -2.97856 D7 -1.14253 0.00029 0.00000 -0.00350 -0.00342 -1.14595 D8 -2.76081 0.00062 0.00000 -0.04229 -0.04230 -2.80311 D9 -0.03815 -0.00112 0.00000 -0.04868 -0.04863 -0.08678 D10 1.77982 -0.00043 0.00000 -0.03405 -0.03399 1.74583 D11 -0.60053 -0.00134 0.00000 0.01223 0.01222 -0.58831 D12 2.96093 0.00040 0.00000 0.01765 0.01758 2.97851 D13 1.14274 -0.00029 0.00000 0.00339 0.00331 1.14604 D14 2.76051 -0.00062 0.00000 0.04259 0.04260 2.80312 D15 0.03879 0.00112 0.00000 0.04801 0.04796 0.08675 D16 -1.77940 0.00043 0.00000 0.03375 0.03369 -1.74571 D17 0.56990 0.00117 0.00000 -0.01243 -0.01240 0.55749 D18 2.74982 0.00111 0.00000 -0.01431 -0.01432 2.73550 D19 -1.53208 0.00099 0.00000 -0.01534 -0.01534 -1.54742 D20 -2.97582 -0.00053 0.00000 -0.02081 -0.02080 -2.99662 D21 -0.79590 -0.00059 0.00000 -0.02270 -0.02271 -0.81862 D22 1.20538 -0.00072 0.00000 -0.02372 -0.02373 1.18165 D23 -1.20497 -0.00032 0.00000 -0.00995 -0.00990 -1.21487 D24 0.97494 -0.00039 0.00000 -0.01184 -0.01181 0.96313 D25 2.97623 -0.00051 0.00000 -0.01287 -0.01283 2.96340 D26 -0.99555 0.00027 0.00000 0.00267 0.00264 -0.99291 D27 3.00105 0.00161 0.00000 0.04051 0.04050 3.04156 D28 1.01286 0.00004 0.00000 0.00859 0.00841 1.02127 D29 1.12465 0.00043 0.00000 0.00438 0.00439 1.12904 D30 -1.16193 0.00176 0.00000 0.04221 0.04225 -1.11968 D31 3.13306 0.00020 0.00000 0.01029 0.01016 -3.13996 D32 -3.11878 0.00030 0.00000 0.00885 0.00883 -3.10995 D33 0.87782 0.00164 0.00000 0.04668 0.04669 0.92451 D34 -1.11037 0.00007 0.00000 0.01476 0.01460 -1.09577 D35 -0.00023 0.00000 0.00000 0.00016 0.00016 -0.00007 D36 2.17668 -0.00068 0.00000 -0.00593 -0.00596 2.17072 D37 -2.09018 -0.00050 0.00000 -0.00419 -0.00420 -2.09437 D38 -2.17710 0.00068 0.00000 0.00620 0.00622 -2.17088 D39 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00009 D40 2.01614 0.00017 0.00000 0.00185 0.00186 2.01800 D41 2.08971 0.00050 0.00000 0.00450 0.00450 2.09421 D42 -2.01657 -0.00017 0.00000 -0.00160 -0.00162 -2.01818 D43 -0.00023 0.00000 0.00000 0.00014 0.00014 -0.00009 D44 -0.56941 -0.00117 0.00000 0.01205 0.01202 -0.55739 D45 2.97540 0.00053 0.00000 0.02137 0.02137 2.99676 D46 1.20464 0.00033 0.00000 0.01027 0.01022 1.21485 D47 -2.74938 -0.00111 0.00000 0.01399 0.01399 -2.73539 D48 0.79542 0.00059 0.00000 0.02332 0.02334 0.81876 D49 -0.97533 0.00039 0.00000 0.01222 0.01219 -0.96315 D50 1.53254 -0.00099 0.00000 0.01500 0.01500 1.54754 D51 -1.20584 0.00072 0.00000 0.02433 0.02434 -1.18150 D52 -2.97660 0.00052 0.00000 0.01323 0.01319 -2.96341 D53 0.99577 -0.00028 0.00000 -0.00280 -0.00276 0.99300 D54 -3.00080 -0.00161 0.00000 -0.04069 -0.04069 -3.04148 D55 -1.01261 -0.00004 0.00000 -0.00876 -0.00859 -1.02120 D56 -1.12440 -0.00043 0.00000 -0.00452 -0.00454 -1.12893 D57 1.16222 -0.00176 0.00000 -0.04242 -0.04246 1.11977 D58 -3.13277 -0.00020 0.00000 -0.01049 -0.01036 3.14005 D59 3.11902 -0.00031 0.00000 -0.00898 -0.00896 3.11006 D60 -0.87755 -0.00164 0.00000 -0.04687 -0.04688 -0.92443 D61 1.11064 -0.00007 0.00000 -0.01494 -0.01478 1.09586 D62 1.94127 0.00148 0.00000 0.06298 0.06296 2.00423 D63 -2.19289 -0.00124 0.00000 0.02880 0.02877 -2.16412 D64 -0.13268 -0.00015 0.00000 0.05052 0.05052 -0.08216 D65 -1.94151 -0.00148 0.00000 -0.06270 -0.06268 -2.00420 D66 2.19271 0.00124 0.00000 -0.02860 -0.02856 2.16415 D67 0.13249 0.00015 0.00000 -0.05031 -0.05031 0.08218 D68 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D69 1.78075 0.00026 0.00000 -0.00986 -0.00980 1.77094 D70 -1.93455 -0.00208 0.00000 -0.01226 -0.01222 -1.94677 D71 -1.77986 -0.00026 0.00000 0.00879 0.00874 -1.77111 D72 0.00103 0.00000 0.00000 -0.00115 -0.00113 -0.00011 D73 2.56892 -0.00234 0.00000 -0.00355 -0.00355 2.56537 D74 1.93410 0.00208 0.00000 0.01269 0.01265 1.94675 D75 -2.56821 0.00234 0.00000 0.00275 0.00277 -2.56543 D76 -0.00031 0.00000 0.00000 0.00035 0.00036 0.00004 D77 1.90289 0.00032 0.00000 0.03267 0.03264 1.93553 D78 -0.08289 -0.00001 0.00000 0.03162 0.03151 -0.05138 D79 -2.75076 0.00276 0.00000 0.05719 0.05747 -2.69329 D80 -1.90285 -0.00032 0.00000 -0.03273 -0.03270 -1.93555 D81 0.08339 0.00001 0.00000 -0.03218 -0.03207 0.05132 D82 2.75007 -0.00276 0.00000 -0.05647 -0.05671 2.69336 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.217577 0.001800 NO RMS Displacement 0.035051 0.001200 NO Predicted change in Energy=-9.755649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706070 -0.706257 1.509275 2 6 0 0.705597 0.704857 1.510033 3 6 0 1.065101 1.365670 0.348967 4 6 0 2.110163 0.779815 -0.577698 5 6 0 2.110644 -0.778031 -0.578588 6 6 0 1.066001 -1.365586 0.347483 7 1 0 0.213586 -1.247551 2.313652 8 1 0 0.212720 1.244949 2.314978 9 1 0 0.922524 2.443307 0.286744 10 1 0 1.981927 1.174718 -1.594476 11 1 0 1.982557 -1.171861 -1.595803 12 1 0 0.924187 -2.443258 0.284124 13 1 0 3.095878 -1.136800 -0.250263 14 1 0 3.095150 1.138814 -0.248874 15 6 0 -2.486522 -0.000772 0.241981 16 6 0 -0.701253 -0.690719 -0.956981 17 6 0 -0.701610 0.691344 -0.956241 18 1 0 -2.453690 -0.001361 1.338698 19 1 0 -0.338767 -1.346305 -1.735434 20 1 0 -0.339389 1.347977 -1.733930 21 1 0 -3.529987 -0.000831 -0.105433 22 8 0 -1.813626 1.148844 -0.260776 23 8 0 -1.813085 -1.149508 -0.262036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411114 0.000000 3 C 2.401687 1.383471 0.000000 4 C 2.921531 2.517349 1.514626 0.000000 5 C 2.517370 2.921549 2.559096 1.557846 0.000000 6 C 1.383484 2.401697 2.731257 2.559097 1.514631 7 H 1.087456 2.167896 3.378459 4.008381 3.490606 8 H 2.167892 1.087457 2.146235 3.490589 4.008402 9 H 3.385437 2.136750 1.088807 2.219223 3.540825 10 H 3.846966 3.389360 2.157314 1.098285 2.204954 11 H 3.389353 3.846935 3.326097 2.204963 1.098287 12 H 2.136760 3.385448 3.812085 3.540829 2.219219 13 H 2.998754 3.493392 3.278032 2.179968 1.098726 14 H 3.493291 2.998672 2.128375 1.098729 2.179967 15 C 3.506620 3.506493 3.806919 4.733995 4.734068 16 C 2.839580 3.164335 3.009027 3.195370 2.838586 17 C 3.164430 2.839529 2.297728 2.838519 3.195380 18 H 3.241922 3.241789 3.902593 5.011144 5.011222 19 H 3.468354 3.978821 3.697348 3.443544 2.767822 20 H 3.978849 3.468270 2.512243 2.767669 3.443456 21 H 4.587928 4.587799 4.815458 5.713470 5.713548 22 O 3.594905 3.111169 2.950570 3.953827 4.383348 23 O 3.111295 3.594810 3.870840 4.383356 3.953967 6 7 8 9 10 6 C 0.000000 7 H 2.146244 0.000000 8 H 3.378464 2.492500 0.000000 9 H 3.812078 4.270056 2.460409 0.000000 10 H 3.326149 4.926244 4.291719 2.504124 0.000000 11 H 2.157304 4.291715 4.926205 4.211542 2.346580 12 H 1.088808 2.460417 4.270061 4.886565 4.211615 13 H 2.128390 3.859214 4.534952 4.222441 2.896707 14 H 3.277973 4.534830 3.859146 2.590153 1.746768 15 C 3.807134 3.624481 3.624231 4.194892 4.972061 16 C 2.297881 3.441516 3.909971 3.742408 3.329521 17 C 3.009170 3.910127 3.441417 2.692990 2.800422 18 H 3.902799 3.101272 3.100993 4.299050 5.446225 19 H 2.512426 4.087779 4.839894 4.476741 3.429438 20 H 3.697408 4.839986 4.087676 2.622078 2.331947 21 H 4.815682 4.628242 4.627982 5.094357 5.829268 22 O 3.870993 4.059553 3.278692 3.076025 4.023139 23 O 2.950821 3.278899 4.059349 4.548960 4.645378 11 12 13 14 15 11 H 0.000000 12 H 2.504140 0.000000 13 H 1.746766 2.590105 0.000000 14 H 2.896774 4.222370 2.275614 0.000000 15 C 4.972078 4.195288 5.718047 5.717925 0.000000 16 C 2.800434 2.693285 3.888013 4.273323 2.258477 17 C 3.329463 3.742652 4.273340 3.887928 2.258467 18 H 5.446251 4.299423 5.883173 5.883028 1.097208 19 H 2.332053 2.622397 3.747854 4.491933 3.214573 20 H 3.429300 4.476899 4.491820 3.747693 3.214581 21 H 5.829293 5.094788 6.724098 6.723973 1.099780 22 O 4.645317 4.549255 5.415488 4.908801 1.423787 23 O 4.023224 3.076481 4.908994 5.415475 1.423778 16 17 18 19 20 16 C 0.000000 17 C 1.382063 0.000000 18 H 2.969241 2.969237 0.000000 19 H 1.080360 2.211517 3.966366 0.000000 20 H 2.211533 1.080357 3.966361 2.694283 0.000000 21 H 3.033614 3.033595 1.801091 3.827674 3.827689 22 O 2.259660 1.389085 2.071465 3.252014 2.093612 23 O 1.389103 2.259653 2.071464 2.093620 3.252028 21 22 23 21 H 0.000000 22 O 2.071661 0.000000 23 O 2.071650 2.298352 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 0.771877 -0.705694 1.471728 2 6 0 0.771738 0.705420 1.471828 3 6 0 1.079599 1.365603 0.295659 4 6 0 2.082463 0.779067 -0.676106 5 6 0 2.082573 -0.778779 -0.676268 6 6 0 1.079852 -1.365654 0.295450 7 1 0 0.315392 -1.246494 2.297391 8 1 0 0.315116 1.246007 2.297555 9 1 0 0.934635 2.443243 0.239295 10 1 0 1.909397 1.173521 -1.686395 11 1 0 1.909469 -1.173059 -1.686620 12 1 0 0.935141 -2.443322 0.238953 13 1 0 3.081307 -1.137624 -0.391734 14 1 0 3.081125 1.137990 -0.391409 15 6 0 -2.473567 -0.000061 0.346758 16 6 0 -0.743307 -0.690989 -0.929775 17 6 0 -0.743337 0.691074 -0.929685 18 1 0 -2.392187 -0.000140 1.440945 19 1 0 -0.415798 -1.347026 -1.723205 20 1 0 -0.415781 1.347257 -1.722971 21 1 0 -3.531397 -0.000039 0.045907 22 8 0 -1.823358 1.149161 -0.185864 23 8 0 -1.823362 -1.149191 -0.186042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282114 1.0116886 0.9432206 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1610357585 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000184 -0.008555 0.000069 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490148928 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0093 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 0.000396232 0.000457486 0.000589409 2 6 0.000393177 -0.000463099 0.000602525 3 6 -0.000537747 0.000000935 -0.000942698 4 6 0.000506891 0.000109487 0.000203233 5 6 0.000498832 -0.000110466 0.000202356 6 6 -0.000537342 0.000008199 -0.000931166 7 1 0.000030548 0.000000554 0.000052875 8 1 0.000031760 -0.000000669 0.000052739 9 1 0.000222805 0.000046977 0.000262924 10 1 -0.000091178 -0.000018815 0.000022734 11 1 -0.000090381 0.000019876 0.000022684 12 1 0.000218420 -0.000045887 0.000260372 13 1 0.000050567 -0.000021990 -0.000074468 14 1 0.000049961 0.000021414 -0.000075774 15 6 -0.000493636 0.000002062 0.000081843 16 6 0.000662179 -0.001230613 0.000484733 17 6 0.000675646 0.001226516 0.000497513 18 1 -0.000191816 0.000000102 -0.000208229 19 1 -0.000238937 0.000255298 -0.000522955 20 1 -0.000241389 -0.000256098 -0.000527819 21 1 -0.000063543 0.000000513 -0.000240690 22 8 -0.000633058 -0.000157333 0.000094033 23 8 -0.000617993 0.000155552 0.000093824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230613 RMS 0.000401258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853320 RMS 0.000236127 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01598 0.02296 Eigenvalues --- 0.02371 0.02529 0.02841 0.03203 0.03486 Eigenvalues --- 0.03606 0.04080 0.04361 0.04643 0.05189 Eigenvalues --- 0.05192 0.05464 0.07201 0.07242 0.07504 Eigenvalues --- 0.07569 0.07930 0.08525 0.09197 0.09510 Eigenvalues --- 0.09515 0.10063 0.10656 0.10971 0.11802 Eigenvalues --- 0.11866 0.12689 0.14570 0.18644 0.19024 Eigenvalues --- 0.23549 0.25512 0.25893 0.26125 0.28658 Eigenvalues --- 0.29807 0.29980 0.30415 0.31514 0.31908 Eigenvalues --- 0.32085 0.32739 0.33968 0.35267 0.35276 Eigenvalues --- 0.35973 0.36064 0.37504 0.38792 0.39114 Eigenvalues --- 0.41533 0.41737 0.43847 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56210 -0.56206 -0.17468 0.17452 0.15440 D82 R21 D5 D11 D44 1 -0.15427 0.12450 0.11766 -0.11760 -0.11193 RFO step: Lambda0=7.371379261D-06 Lambda=-1.89733986D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02396449 RMS(Int)= 0.00047452 Iteration 2 RMS(Cart)= 0.00056879 RMS(Int)= 0.00011867 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R2 2.61440 0.00050 0.00000 -0.00044 -0.00046 2.61394 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 2.61438 0.00052 0.00000 -0.00029 -0.00031 2.61407 R5 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R6 2.86223 0.00019 0.00000 0.00068 0.00071 2.86294 R7 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R8 4.34208 0.00051 0.00000 0.02037 0.02037 4.36244 R9 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R10 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R11 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R12 2.86224 0.00018 0.00000 0.00059 0.00062 2.86286 R13 2.07546 -0.00002 0.00000 0.00006 0.00006 2.07552 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R16 4.34237 0.00050 0.00000 0.02239 0.02238 4.36475 R17 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R18 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R19 2.69057 0.00007 0.00000 -0.00010 -0.00011 2.69046 R20 2.69055 0.00008 0.00000 0.00007 0.00005 2.69060 R21 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R22 2.04159 0.00014 0.00000 0.00086 0.00086 2.04244 R23 2.62502 0.00072 0.00000 0.00060 0.00061 2.62563 R24 2.04158 0.00014 0.00000 0.00091 0.00091 2.04249 R25 2.62499 0.00072 0.00000 0.00089 0.00090 2.62589 A1 2.06816 0.00000 0.00000 0.00072 0.00074 2.06890 A2 2.09118 -0.00003 0.00000 -0.00049 -0.00050 2.09068 A3 2.09643 0.00003 0.00000 0.00032 0.00031 2.09674 A4 2.06816 -0.00001 0.00000 0.00058 0.00060 2.06876 A5 2.09117 -0.00003 0.00000 -0.00044 -0.00046 2.09071 A6 2.09643 0.00003 0.00000 0.00038 0.00037 2.09680 A7 2.10366 -0.00013 0.00000 0.00010 0.00009 2.10375 A8 2.07908 -0.00001 0.00000 -0.00180 -0.00183 2.07725 A9 1.70797 0.00034 0.00000 -0.00002 0.00001 1.70798 A10 2.02441 0.00000 0.00000 -0.00027 -0.00024 2.02417 A11 1.64032 -0.00002 0.00000 -0.00080 -0.00084 1.63949 A12 1.72877 -0.00001 0.00000 0.00573 0.00574 1.73451 A13 1.96856 0.00000 0.00000 0.00042 0.00041 1.96897 A14 1.92492 -0.00007 0.00000 -0.00136 -0.00136 1.92356 A15 1.88501 0.00007 0.00000 0.00079 0.00079 1.88580 A16 1.93807 0.00002 0.00000 -0.00107 -0.00106 1.93701 A17 1.90354 -0.00002 0.00000 0.00129 0.00129 1.90482 A18 1.83823 0.00000 0.00000 0.00000 0.00000 1.83823 A19 1.96856 0.00000 0.00000 0.00043 0.00042 1.96898 A20 1.93808 0.00002 0.00000 -0.00105 -0.00104 1.93704 A21 1.90354 -0.00002 0.00000 0.00125 0.00125 1.90479 A22 1.92489 -0.00007 0.00000 -0.00136 -0.00136 1.92354 A23 1.88503 0.00006 0.00000 0.00085 0.00086 1.88588 A24 1.83823 0.00000 0.00000 -0.00007 -0.00007 1.83816 A25 2.10366 -0.00013 0.00000 0.00036 0.00035 2.10402 A26 2.07908 -0.00001 0.00000 -0.00173 -0.00176 2.07732 A27 1.70789 0.00034 0.00000 -0.00047 -0.00044 1.70745 A28 2.02440 0.00000 0.00000 -0.00020 -0.00017 2.02423 A29 1.64027 -0.00002 0.00000 -0.00123 -0.00127 1.63900 A30 1.72894 -0.00002 0.00000 0.00566 0.00567 1.73460 A31 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A32 1.91691 0.00009 0.00000 -0.00173 -0.00156 1.91535 A33 1.91692 0.00009 0.00000 -0.00187 -0.00171 1.91521 A34 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A35 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A36 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A37 1.86877 -0.00012 0.00000 -0.00144 -0.00144 1.86734 A38 1.54357 -0.00001 0.00000 0.00324 0.00320 1.54678 A39 1.80757 0.00078 0.00000 0.00150 0.00162 1.80919 A40 2.22345 -0.00006 0.00000 -0.00580 -0.00574 2.21771 A41 1.90689 -0.00029 0.00000 0.00039 0.00018 1.90707 A42 2.01375 0.00004 0.00000 0.00369 0.00380 2.01755 A43 1.86877 -0.00012 0.00000 -0.00087 -0.00086 1.86790 A44 1.54353 -0.00001 0.00000 0.00402 0.00398 1.54751 A45 1.80747 0.00079 0.00000 0.00160 0.00172 1.80920 A46 2.22348 -0.00006 0.00000 -0.00623 -0.00617 2.21731 A47 1.90692 -0.00029 0.00000 0.00020 -0.00002 1.90690 A48 2.01377 0.00004 0.00000 0.00348 0.00358 2.01735 A49 1.86419 0.00037 0.00000 0.00225 0.00143 1.86562 A50 1.86419 0.00037 0.00000 0.00223 0.00140 1.86560 D1 -0.00002 0.00000 0.00000 0.00018 0.00018 0.00016 D2 2.89252 -0.00002 0.00000 0.00254 0.00253 2.89504 D3 -2.89257 0.00002 0.00000 -0.00235 -0.00233 -2.89490 D4 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 0.58830 0.00023 0.00000 -0.00292 -0.00292 0.58538 D6 -2.97856 -0.00011 0.00000 -0.00714 -0.00713 -2.98569 D7 -1.14595 0.00008 0.00000 -0.00126 -0.00122 -1.14716 D8 -2.80311 0.00020 0.00000 -0.00050 -0.00052 -2.80363 D9 -0.08678 -0.00014 0.00000 -0.00473 -0.00473 -0.09151 D10 1.74583 0.00005 0.00000 0.00116 0.00118 1.74702 D11 -0.58831 -0.00024 0.00000 0.00227 0.00227 -0.58604 D12 2.97851 0.00011 0.00000 0.00757 0.00755 2.98606 D13 1.14604 -0.00008 0.00000 0.00134 0.00130 1.14735 D14 2.80312 -0.00021 0.00000 0.00002 0.00003 2.80315 D15 0.08675 0.00014 0.00000 0.00532 0.00531 0.09207 D16 -1.74571 -0.00005 0.00000 -0.00091 -0.00094 -1.74665 D17 0.55749 0.00022 0.00000 -0.00189 -0.00190 0.55560 D18 2.73550 0.00020 0.00000 -0.00403 -0.00403 2.73147 D19 -1.54742 0.00020 0.00000 -0.00431 -0.00430 -1.55172 D20 -2.99662 -0.00012 0.00000 -0.00739 -0.00740 -3.00403 D21 -0.81862 -0.00014 0.00000 -0.00953 -0.00953 -0.82815 D22 1.18165 -0.00014 0.00000 -0.00981 -0.00981 1.17184 D23 -1.21487 -0.00014 0.00000 -0.00139 -0.00141 -1.21628 D24 0.96313 -0.00016 0.00000 -0.00353 -0.00354 0.95959 D25 2.96340 -0.00016 0.00000 -0.00381 -0.00382 2.95958 D26 -0.99291 0.00011 0.00000 0.00043 0.00047 -0.99244 D27 3.04156 0.00020 0.00000 0.00577 0.00576 3.04731 D28 1.02127 0.00009 0.00000 0.00102 0.00088 1.02215 D29 1.12904 0.00003 0.00000 0.00037 0.00040 1.12944 D30 -1.11968 0.00012 0.00000 0.00571 0.00568 -1.11400 D31 -3.13996 0.00001 0.00000 0.00096 0.00081 -3.13915 D32 -3.10995 0.00003 0.00000 0.00084 0.00089 -3.10906 D33 0.92451 0.00012 0.00000 0.00618 0.00618 0.93069 D34 -1.09577 0.00001 0.00000 0.00143 0.00130 -1.09447 D35 -0.00007 0.00000 0.00000 -0.00076 -0.00076 -0.00082 D36 2.17072 -0.00007 0.00000 -0.00303 -0.00303 2.16769 D37 -2.09437 -0.00007 0.00000 -0.00296 -0.00296 -2.09733 D38 -2.17088 0.00007 0.00000 0.00155 0.00155 -2.16933 D39 -0.00009 0.00000 0.00000 -0.00072 -0.00072 -0.00082 D40 2.01800 0.00000 0.00000 -0.00066 -0.00066 2.01735 D41 2.09421 0.00007 0.00000 0.00139 0.00139 2.09560 D42 -2.01818 0.00000 0.00000 -0.00089 -0.00089 -2.01907 D43 -0.00009 0.00000 0.00000 -0.00082 -0.00082 -0.00091 D44 -0.55739 -0.00022 0.00000 0.00318 0.00318 -0.55420 D45 2.99676 0.00011 0.00000 0.00764 0.00765 3.00441 D46 1.21485 0.00014 0.00000 0.00194 0.00195 1.21681 D47 -2.73539 -0.00020 0.00000 0.00528 0.00527 -2.73011 D48 0.81876 0.00014 0.00000 0.00974 0.00974 0.82850 D49 -0.96315 0.00017 0.00000 0.00403 0.00404 -0.95911 D50 1.54754 -0.00020 0.00000 0.00560 0.00559 1.55313 D51 -1.18150 0.00013 0.00000 0.01006 0.01006 -1.17144 D52 -2.96341 0.00016 0.00000 0.00435 0.00436 -2.95905 D53 0.99300 -0.00011 0.00000 0.00006 0.00002 0.99302 D54 -3.04148 -0.00020 0.00000 -0.00524 -0.00522 -3.04670 D55 -1.02120 -0.00009 0.00000 -0.00047 -0.00033 -1.02152 D56 -1.12893 -0.00003 0.00000 0.00002 -0.00001 -1.12894 D57 1.11977 -0.00012 0.00000 -0.00527 -0.00524 1.11452 D58 3.14005 -0.00001 0.00000 -0.00051 -0.00035 3.13970 D59 3.11006 -0.00003 0.00000 -0.00042 -0.00047 3.10959 D60 -0.92443 -0.00012 0.00000 -0.00571 -0.00571 -0.93013 D61 1.09586 -0.00001 0.00000 -0.00094 -0.00082 1.09504 D62 2.00423 0.00016 0.00000 0.06459 0.06449 2.06872 D63 -2.16412 0.00022 0.00000 0.06436 0.06445 -2.09967 D64 -0.08216 0.00009 0.00000 0.06692 0.06691 -0.01525 D65 -2.00420 -0.00017 0.00000 -0.06504 -0.06494 -2.06914 D66 2.16415 -0.00022 0.00000 -0.06471 -0.06480 2.09934 D67 0.08218 -0.00009 0.00000 -0.06727 -0.06726 0.01492 D68 -0.00006 0.00000 0.00000 -0.00028 -0.00028 -0.00034 D69 1.77094 -0.00014 0.00000 0.00146 0.00144 1.77239 D70 -1.94677 -0.00072 0.00000 -0.00180 -0.00184 -1.94861 D71 -1.77111 0.00014 0.00000 -0.00070 -0.00069 -1.77180 D72 -0.00011 0.00000 0.00000 0.00104 0.00103 0.00093 D73 2.56537 -0.00058 0.00000 -0.00222 -0.00225 2.56311 D74 1.94675 0.00071 0.00000 0.00092 0.00096 1.94771 D75 -2.56543 0.00058 0.00000 0.00266 0.00269 -2.56274 D76 0.00004 0.00000 0.00000 -0.00060 -0.00060 -0.00056 D77 1.93553 0.00019 0.00000 0.04165 0.04163 1.97716 D78 -0.05138 0.00006 0.00000 0.04240 0.04240 -0.00899 D79 -2.69329 0.00058 0.00000 0.04713 0.04718 -2.64611 D80 -1.93555 -0.00018 0.00000 -0.04132 -0.04130 -1.97685 D81 0.05132 -0.00006 0.00000 -0.04145 -0.04145 0.00987 D82 2.69336 -0.00058 0.00000 -0.04768 -0.04774 2.64562 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.178917 0.001800 NO RMS Displacement 0.023922 0.001200 NO Predicted change in Energy=-9.493924D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729334 -0.706551 1.517523 2 6 0 0.728571 0.704938 1.518262 3 6 0 1.078396 1.366459 0.354842 4 6 0 2.114276 0.780048 -0.582336 5 6 0 2.114745 -0.778178 -0.583508 6 6 0 1.080020 -1.366611 0.353611 7 1 0 0.245217 -1.247467 2.327227 8 1 0 0.243869 1.244511 2.328505 9 1 0 0.940816 2.445160 0.298797 10 1 0 1.973544 1.174054 -1.597838 11 1 0 1.973420 -1.170779 -1.599479 12 1 0 0.943266 -2.445350 0.296362 13 1 0 3.103770 -1.138322 -0.268095 14 1 0 3.102778 1.140344 -0.265491 15 6 0 -2.517586 -0.000465 0.222770 16 6 0 -0.708450 -0.690906 -0.942392 17 6 0 -0.708412 0.691406 -0.941620 18 1 0 -2.548369 -0.000918 1.319395 19 1 0 -0.351658 -1.341912 -1.727916 20 1 0 -0.352198 1.342943 -1.727000 21 1 0 -3.540085 -0.000547 -0.185155 22 8 0 -1.815798 1.149340 -0.238143 23 8 0 -1.815292 -1.149744 -0.238921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411490 0.000000 3 C 2.402299 1.383306 0.000000 4 C 2.921891 2.517605 1.515001 0.000000 5 C 2.517702 2.922079 2.560075 1.558226 0.000000 6 C 1.383239 2.402342 2.733071 2.560045 1.514959 7 H 1.087465 2.167934 3.378919 4.008710 3.491095 8 H 2.167951 1.087460 2.146311 3.491009 4.008898 9 H 3.385749 2.135536 1.088882 2.219460 3.542100 10 H 3.845804 3.388231 2.156680 1.098313 2.204544 11 H 3.388061 3.845552 3.325359 2.204574 1.098319 12 H 2.135514 3.385772 3.814652 3.542114 2.219459 13 H 3.002133 3.497177 3.280871 2.181281 1.098799 14 H 3.496197 3.001368 2.129334 1.098789 2.181300 15 C 3.566151 3.565590 3.849287 4.765663 4.765859 16 C 2.849325 3.173048 3.018010 3.203301 2.847252 17 C 3.173135 2.848882 2.308505 2.846843 3.202833 18 H 3.358647 3.357993 3.994184 5.095758 5.096057 19 H 3.479238 3.986748 3.703809 3.449043 2.776798 20 H 3.987112 3.479488 2.526106 2.776797 3.448555 21 H 4.650322 4.649814 4.846717 5.721790 5.721931 22 O 3.606160 3.123502 2.962284 3.962364 4.391329 23 O 3.123562 3.605382 3.880368 4.391303 3.962574 6 7 8 9 10 6 C 0.000000 7 H 2.146217 0.000000 8 H 3.378952 2.491978 0.000000 9 H 3.814706 4.270114 2.459066 0.000000 10 H 3.325886 4.925141 4.291027 2.505885 0.000000 11 H 2.156635 4.290872 4.924838 4.212450 2.344833 12 H 1.088879 2.458985 4.270110 4.890511 4.213022 13 H 2.129366 3.862503 4.538640 4.223870 2.897018 14 H 3.280193 4.537563 3.861738 2.587478 1.746841 15 C 3.850486 3.690099 3.689136 4.236438 4.986417 16 C 2.309724 3.451036 3.918102 3.754403 3.331783 17 C 3.018534 3.918418 3.450578 2.708181 2.802938 18 H 3.995380 3.220828 3.219626 4.381704 5.508040 19 H 2.526473 4.099922 4.847555 4.485528 3.428348 20 H 3.704304 4.848080 4.100256 2.643978 2.335440 21 H 4.847862 4.711198 4.710304 5.127784 5.811666 22 O 3.881487 4.071067 3.292259 3.092955 4.025977 23 O 2.963268 3.292471 4.069924 4.561645 4.647792 11 12 13 14 15 11 H 0.000000 12 H 2.505986 0.000000 13 H 1.746805 2.587414 0.000000 14 H 2.897630 4.223313 2.278668 0.000000 15 C 4.985916 4.237969 5.756328 5.755722 0.000000 16 C 2.802583 2.709383 3.897163 4.282188 2.259930 17 C 3.330576 3.754981 4.281854 3.896648 2.260000 18 H 5.507719 4.383305 5.980007 5.979114 1.097057 19 H 2.334902 2.644259 3.756661 4.498156 3.208723 20 H 3.426887 4.485910 4.497643 3.756848 3.208622 21 H 5.811066 5.129265 6.741084 6.740601 1.100866 22 O 4.646973 4.562886 5.425536 4.918659 1.423728 23 O 4.025655 3.094312 4.919162 5.425184 1.423803 16 17 18 19 20 16 C 0.000000 17 C 1.382313 0.000000 18 H 2.996175 2.996155 0.000000 19 H 1.080813 2.209053 3.988722 0.000000 20 H 2.208861 1.080838 3.988690 2.684855 0.000000 21 H 3.011338 3.011545 1.801991 3.787537 3.787463 22 O 2.260242 1.389564 2.070188 3.251072 2.096736 23 O 1.389425 2.260266 2.070157 2.096726 3.250925 21 22 23 21 H 0.000000 22 O 2.073214 0.000000 23 O 2.073271 2.299084 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 0.795673 -0.706398 1.471925 2 6 0 0.795048 0.705091 1.472505 3 6 0 1.091279 1.366428 0.294194 4 6 0 2.083116 0.779809 -0.689354 5 6 0 2.083416 -0.778417 -0.690331 6 6 0 1.092645 -1.366643 0.293267 7 1 0 0.349101 -1.247166 2.303023 8 1 0 0.347995 1.244812 2.304018 9 1 0 0.951356 2.445132 0.244360 10 1 0 1.896058 1.173690 -1.697401 11 1 0 1.895688 -1.171143 -1.698711 12 1 0 0.953334 -2.445379 0.242490 13 1 0 3.085820 -1.138597 -0.420488 14 1 0 3.085115 1.140069 -0.418156 15 6 0 -2.507079 -0.000229 0.327114 16 6 0 -0.753245 -0.690970 -0.919573 17 6 0 -0.753071 0.691343 -0.918995 18 1 0 -2.487613 -0.000532 1.423998 19 1 0 -0.432845 -1.342109 -1.720521 20 1 0 -0.433146 1.342746 -1.719951 21 1 0 -3.547184 -0.000284 -0.033562 22 8 0 -1.827048 1.149460 -0.165610 23 8 0 -1.826747 -1.149625 -0.166093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294102 1.0021392 0.9342895 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8488572702 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000163 -0.002201 -0.000063 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276761 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0093 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 0.000113648 -0.000062703 -0.000088759 2 6 0.000114665 0.000070537 -0.000108890 3 6 0.000062801 0.000019493 0.000102767 4 6 -0.000077126 -0.000078987 -0.000036823 5 6 -0.000061001 0.000080882 -0.000035007 6 6 0.000043941 -0.000026926 0.000077848 7 1 -0.000004010 -0.000016101 -0.000026265 8 1 -0.000006459 0.000015928 -0.000026807 9 1 -0.000006005 -0.000013691 -0.000036853 10 1 0.000025036 -0.000015354 0.000009452 11 1 0.000024530 0.000015188 0.000009951 12 1 0.000000864 0.000011819 -0.000032470 13 1 -0.000042758 0.000015346 0.000015871 14 1 -0.000040976 -0.000015326 0.000017005 15 6 -0.000012844 -0.000007161 0.000306128 16 6 -0.000068049 0.000198955 -0.000072676 17 6 -0.000116115 -0.000198175 -0.000101747 18 1 -0.000163010 0.000000314 -0.000376801 19 1 0.000044076 -0.000071633 0.000100385 20 1 0.000052048 0.000073487 0.000109213 21 1 0.000007691 -0.000000615 -0.000180889 22 8 0.000069643 -0.000157270 0.000188079 23 8 0.000039413 0.000161994 0.000187288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376801 RMS 0.000099810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371679 RMS 0.000069933 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02529 0.02832 0.03215 0.03485 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07206 0.07504 Eigenvalues --- 0.07549 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09514 0.10051 0.10656 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18640 0.19001 Eigenvalues --- 0.23518 0.25512 0.25892 0.26095 0.28658 Eigenvalues --- 0.29781 0.29951 0.30415 0.31514 0.31907 Eigenvalues --- 0.32073 0.32721 0.33949 0.35267 0.35276 Eigenvalues --- 0.35973 0.36064 0.37483 0.38792 0.39111 Eigenvalues --- 0.41531 0.41723 0.43837 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D79 1 -0.56194 -0.56175 -0.17445 0.17429 0.15277 D82 R21 D5 D11 D17 1 -0.15272 0.12460 0.11762 -0.11759 0.11189 RFO step: Lambda0=2.232430663D-07 Lambda=-1.57004573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03955975 RMS(Int)= 0.00176463 Iteration 2 RMS(Cart)= 0.00212851 RMS(Int)= 0.00049996 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00049996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R2 2.61394 -0.00014 0.00000 0.00054 0.00046 2.61440 R3 2.05501 -0.00001 0.00000 -0.00038 -0.00038 2.05463 R4 2.61407 -0.00016 0.00000 -0.00055 -0.00062 2.61345 R5 2.05500 -0.00001 0.00000 -0.00030 -0.00030 2.05470 R6 2.86294 -0.00006 0.00000 -0.00050 -0.00039 2.86255 R7 2.05769 -0.00001 0.00000 0.00006 0.00006 2.05775 R8 4.36244 0.00003 0.00000 0.00652 0.00648 4.36892 R9 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R10 2.07551 -0.00002 0.00000 0.00014 0.00014 2.07565 R11 2.07641 -0.00004 0.00000 -0.00009 -0.00009 2.07632 R12 2.86286 -0.00005 0.00000 0.00023 0.00034 2.86320 R13 2.07552 -0.00002 0.00000 0.00003 0.00003 2.07555 R14 2.07643 -0.00004 0.00000 -0.00026 -0.00026 2.07617 R15 2.05768 -0.00001 0.00000 0.00011 0.00011 2.05780 R16 4.36475 0.00002 0.00000 -0.01249 -0.01252 4.35222 R17 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R18 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R19 2.69046 -0.00011 0.00000 -0.00206 -0.00217 2.68829 R20 2.69060 -0.00012 0.00000 -0.00339 -0.00345 2.68715 R21 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R22 2.04244 -0.00002 0.00000 0.00076 0.00076 2.04320 R23 2.62563 0.00006 0.00000 0.00120 0.00127 2.62690 R24 2.04249 -0.00002 0.00000 0.00035 0.00035 2.04284 R25 2.62589 0.00004 0.00000 -0.00114 -0.00114 2.62475 A1 2.06890 0.00000 0.00000 -0.00076 -0.00068 2.06822 A2 2.09068 0.00002 0.00000 0.00063 0.00057 2.09125 A3 2.09674 -0.00003 0.00000 0.00066 0.00062 2.09736 A4 2.06876 0.00001 0.00000 0.00044 0.00053 2.06929 A5 2.09071 0.00002 0.00000 0.00032 0.00026 2.09098 A6 2.09680 -0.00003 0.00000 0.00013 0.00009 2.09689 A7 2.10375 -0.00002 0.00000 0.00186 0.00182 2.10557 A8 2.07725 0.00002 0.00000 0.00021 0.00010 2.07736 A9 1.70798 0.00006 0.00000 -0.00518 -0.00505 1.70293 A10 2.02417 0.00000 0.00000 -0.00064 -0.00049 2.02368 A11 1.63949 -0.00007 0.00000 0.00012 -0.00005 1.63944 A12 1.73451 0.00000 0.00000 0.00182 0.00186 1.73637 A13 1.96897 0.00002 0.00000 0.00002 -0.00004 1.96894 A14 1.92356 0.00002 0.00000 -0.00029 -0.00027 1.92328 A15 1.88580 -0.00003 0.00000 0.00042 0.00044 1.88624 A16 1.93701 -0.00001 0.00000 0.00010 0.00014 1.93715 A17 1.90482 0.00000 0.00000 0.00015 0.00014 1.90496 A18 1.83823 0.00001 0.00000 -0.00041 -0.00042 1.83781 A19 1.96898 0.00001 0.00000 0.00000 -0.00004 1.96894 A20 1.93704 -0.00001 0.00000 -0.00021 -0.00017 1.93687 A21 1.90479 0.00000 0.00000 0.00047 0.00046 1.90525 A22 1.92354 0.00002 0.00000 -0.00013 -0.00011 1.92343 A23 1.88588 -0.00002 0.00000 -0.00035 -0.00034 1.88554 A24 1.83816 0.00001 0.00000 0.00024 0.00023 1.83839 A25 2.10402 -0.00002 0.00000 -0.00049 -0.00053 2.10349 A26 2.07732 0.00002 0.00000 -0.00038 -0.00049 2.07683 A27 1.70745 0.00006 0.00000 -0.00075 -0.00063 1.70682 A28 2.02423 0.00000 0.00000 -0.00119 -0.00105 2.02318 A29 1.63900 -0.00007 0.00000 0.00422 0.00406 1.64305 A30 1.73460 0.00000 0.00000 0.00156 0.00159 1.73619 A31 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A32 1.91535 0.00006 0.00000 -0.00263 -0.00192 1.91343 A33 1.91521 0.00006 0.00000 -0.00135 -0.00064 1.91457 A34 1.91552 -0.00001 0.00000 0.00205 0.00269 1.91820 A35 1.91550 -0.00001 0.00000 0.00210 0.00274 1.91824 A36 1.87945 -0.00010 0.00000 0.00053 -0.00218 1.87727 A37 1.86734 0.00000 0.00000 0.00250 0.00251 1.86985 A38 1.54678 -0.00014 0.00000 0.00222 0.00211 1.54889 A39 1.80919 0.00018 0.00000 -0.00658 -0.00603 1.80315 A40 2.21771 0.00008 0.00000 -0.00087 -0.00063 2.21708 A41 1.90707 -0.00006 0.00000 -0.00151 -0.00237 1.90470 A42 2.01755 -0.00004 0.00000 0.00313 0.00360 2.02116 A43 1.86790 0.00000 0.00000 -0.00231 -0.00228 1.86563 A44 1.54751 -0.00014 0.00000 -0.00421 -0.00431 1.54320 A45 1.80920 0.00017 0.00000 -0.00701 -0.00648 1.80271 A46 2.21731 0.00009 0.00000 0.00256 0.00278 2.22010 A47 1.90690 -0.00005 0.00000 0.00007 -0.00086 1.90604 A48 2.01735 -0.00004 0.00000 0.00498 0.00543 2.02277 A49 1.86562 0.00011 0.00000 0.00159 -0.00194 1.86368 A50 1.86560 0.00010 0.00000 0.00182 -0.00155 1.86405 D1 0.00016 0.00000 0.00000 -0.00158 -0.00158 -0.00141 D2 2.89504 -0.00002 0.00000 0.00247 0.00242 2.89747 D3 -2.89490 0.00002 0.00000 -0.00404 -0.00399 -2.89889 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 0.58538 0.00000 0.00000 0.00195 0.00196 0.58734 D6 -2.98569 0.00000 0.00000 -0.00374 -0.00368 -2.98937 D7 -1.14716 0.00004 0.00000 -0.00247 -0.00233 -1.14949 D8 -2.80363 -0.00002 0.00000 0.00442 0.00438 -2.79925 D9 -0.09151 -0.00001 0.00000 -0.00127 -0.00126 -0.09277 D10 1.74702 0.00003 0.00000 0.00000 0.00009 1.74710 D11 -0.58604 0.00000 0.00000 0.00396 0.00395 -0.58209 D12 2.98606 0.00000 0.00000 0.00037 0.00030 2.98637 D13 1.14735 -0.00004 0.00000 0.00133 0.00118 1.14853 D14 2.80315 0.00002 0.00000 -0.00014 -0.00009 2.80305 D15 0.09207 0.00001 0.00000 -0.00373 -0.00374 0.08833 D16 -1.74665 -0.00003 0.00000 -0.00277 -0.00286 -1.74951 D17 0.55560 0.00000 0.00000 -0.00687 -0.00690 0.54870 D18 2.73147 0.00001 0.00000 -0.00695 -0.00696 2.72452 D19 -1.55172 0.00001 0.00000 -0.00736 -0.00735 -1.55908 D20 -3.00403 0.00001 0.00000 -0.00321 -0.00325 -3.00727 D21 -0.82815 0.00002 0.00000 -0.00329 -0.00330 -0.83145 D22 1.17184 0.00002 0.00000 -0.00370 -0.00370 1.16814 D23 -1.21628 -0.00003 0.00000 -0.00121 -0.00127 -1.21755 D24 0.95959 -0.00002 0.00000 -0.00129 -0.00132 0.95827 D25 2.95958 -0.00002 0.00000 -0.00170 -0.00172 2.95786 D26 -0.99244 0.00003 0.00000 -0.00392 -0.00376 -0.99620 D27 3.04731 -0.00001 0.00000 -0.00459 -0.00466 3.04265 D28 1.02215 0.00005 0.00000 -0.00799 -0.00858 1.01357 D29 1.12944 0.00001 0.00000 -0.00286 -0.00274 1.12669 D30 -1.11400 -0.00003 0.00000 -0.00353 -0.00364 -1.11764 D31 -3.13915 0.00003 0.00000 -0.00693 -0.00756 3.13647 D32 -3.10906 0.00000 0.00000 -0.00319 -0.00295 -3.11201 D33 0.93069 -0.00004 0.00000 -0.00386 -0.00385 0.92684 D34 -1.09447 0.00002 0.00000 -0.00726 -0.00777 -1.10224 D35 -0.00082 0.00000 0.00000 0.00703 0.00703 0.00621 D36 2.16769 0.00003 0.00000 0.00670 0.00672 2.17441 D37 -2.09733 0.00002 0.00000 0.00715 0.00717 -2.09016 D38 -2.16933 -0.00003 0.00000 0.00733 0.00731 -2.16202 D39 -0.00082 0.00000 0.00000 0.00700 0.00700 0.00618 D40 2.01735 0.00000 0.00000 0.00744 0.00745 2.02480 D41 2.09560 -0.00002 0.00000 0.00768 0.00766 2.10326 D42 -2.01907 0.00000 0.00000 0.00735 0.00735 -2.01172 D43 -0.00091 0.00000 0.00000 0.00780 0.00780 0.00689 D44 -0.55420 0.00000 0.00000 -0.00511 -0.00508 -0.55928 D45 3.00441 -0.00001 0.00000 0.00023 0.00027 3.00468 D46 1.21681 0.00002 0.00000 -0.00348 -0.00342 1.21339 D47 -2.73011 -0.00001 0.00000 -0.00474 -0.00474 -2.73485 D48 0.82850 -0.00002 0.00000 0.00061 0.00061 0.82911 D49 -0.95911 0.00002 0.00000 -0.00311 -0.00307 -0.96218 D50 1.55313 -0.00001 0.00000 -0.00476 -0.00476 1.54837 D51 -1.17144 -0.00002 0.00000 0.00059 0.00059 -1.17085 D52 -2.95905 0.00001 0.00000 -0.00313 -0.00310 -2.96215 D53 0.99302 -0.00003 0.00000 -0.00094 -0.00110 0.99192 D54 -3.04670 0.00001 0.00000 -0.00051 -0.00044 -3.04714 D55 -1.02152 -0.00005 0.00000 0.00270 0.00327 -1.01826 D56 -1.12894 -0.00001 0.00000 -0.00118 -0.00129 -1.13023 D57 1.11452 0.00003 0.00000 -0.00075 -0.00062 1.11390 D58 3.13970 -0.00002 0.00000 0.00246 0.00308 -3.14040 D59 3.10959 0.00000 0.00000 -0.00114 -0.00137 3.10822 D60 -0.93013 0.00004 0.00000 -0.00071 -0.00071 -0.93084 D61 1.09504 -0.00001 0.00000 0.00250 0.00300 1.09804 D62 2.06872 0.00016 0.00000 0.13666 0.13624 2.20496 D63 -2.09967 0.00019 0.00000 0.13546 0.13584 -1.96383 D64 -0.01525 0.00011 0.00000 0.13947 0.13938 0.12413 D65 -2.06914 -0.00016 0.00000 -0.13287 -0.13245 -2.20158 D66 2.09934 -0.00019 0.00000 -0.13252 -0.13290 1.96644 D67 0.01492 -0.00010 0.00000 -0.13650 -0.13641 -0.12149 D68 -0.00034 0.00000 0.00000 0.00285 0.00284 0.00250 D69 1.77239 -0.00015 0.00000 -0.00351 -0.00353 1.76886 D70 -1.94861 -0.00018 0.00000 0.01208 0.01187 -1.93675 D71 -1.77180 0.00014 0.00000 -0.00181 -0.00178 -1.77359 D72 0.00093 0.00000 0.00000 -0.00816 -0.00816 -0.00723 D73 2.56311 -0.00003 0.00000 0.00743 0.00724 2.57035 D74 1.94771 0.00018 0.00000 -0.00423 -0.00400 1.94371 D75 -2.56274 0.00003 0.00000 -0.01058 -0.01038 -2.57312 D76 -0.00056 0.00001 0.00000 0.00501 0.00502 0.00446 D77 1.97716 0.00013 0.00000 0.08128 0.08113 2.05828 D78 -0.00899 0.00006 0.00000 0.08228 0.08219 0.07320 D79 -2.64611 0.00005 0.00000 0.08142 0.08153 -2.56458 D80 -1.97685 -0.00013 0.00000 -0.08417 -0.08399 -2.06084 D81 0.00987 -0.00007 0.00000 -0.09020 -0.09008 -0.08022 D82 2.64562 -0.00005 0.00000 -0.07725 -0.07731 2.56831 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.301291 0.001800 NO RMS Displacement 0.039445 0.001200 NO Predicted change in Energy=-9.049484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757113 -0.705365 1.524227 2 6 0 0.759257 0.705932 1.525276 3 6 0 1.096867 1.367489 0.358664 4 6 0 2.116576 0.779559 -0.594822 5 6 0 2.116948 -0.778353 -0.593386 6 6 0 1.091383 -1.365150 0.355053 7 1 0 0.284727 -1.245925 2.340798 8 1 0 0.288417 1.246471 2.342802 9 1 0 0.961016 2.446559 0.304973 10 1 0 1.958396 1.172040 -1.608423 11 1 0 1.965215 -1.172473 -1.607282 12 1 0 0.954949 -2.444124 0.300355 13 1 0 3.108706 -1.138471 -0.287131 14 1 0 3.110414 1.140437 -0.296022 15 6 0 -2.554261 -0.003429 0.196959 16 6 0 -0.710681 -0.690434 -0.910484 17 6 0 -0.714189 0.691860 -0.909653 18 1 0 -2.707805 -0.005381 1.281866 19 1 0 -0.366903 -1.340222 -1.703337 20 1 0 -0.368854 1.346831 -1.697288 21 1 0 -3.526731 -0.002793 -0.323520 22 8 0 -1.803775 1.145622 -0.177460 23 8 0 -1.802610 -1.149226 -0.182767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411299 0.000000 3 C 2.402227 1.382976 0.000000 4 C 2.922927 2.518441 1.514795 0.000000 5 C 2.517690 2.921498 2.559610 1.557912 0.000000 6 C 1.383481 2.401897 2.732648 2.559894 1.515141 7 H 1.087263 2.167948 3.379106 4.009503 3.490715 8 H 2.167811 1.087300 2.145936 3.491390 4.008071 9 H 3.385674 2.135329 1.088913 2.218973 3.541650 10 H 3.844636 3.387515 2.156354 1.098385 2.204420 11 H 3.388812 3.846512 3.327218 2.204181 1.098334 12 H 2.135481 3.385495 3.814700 3.541588 2.218966 13 H 2.999764 3.493788 3.277863 2.181246 1.098664 14 H 3.501188 3.005638 2.129445 1.098740 2.181091 15 C 3.635870 3.639645 3.903371 4.801739 4.800556 16 C 2.842967 3.169146 3.018778 3.202172 2.846711 17 C 3.168713 2.846071 2.311932 2.849568 3.205758 18 H 3.543216 3.547638 4.148808 5.235718 5.233765 19 H 3.476151 3.984837 3.704885 3.448179 2.777985 20 H 3.982144 3.473946 2.525016 2.777516 3.451697 21 H 4.717955 4.721232 4.870391 5.703735 5.703107 22 O 3.588878 3.108339 2.958105 3.959463 4.387111 23 O 3.108540 3.594744 3.877367 4.387484 3.958420 6 7 8 9 10 6 C 0.000000 7 H 2.146647 0.000000 8 H 3.378826 2.492399 0.000000 9 H 3.814267 4.270409 2.458729 0.000000 10 H 3.323294 4.923826 4.290285 2.506043 0.000000 11 H 2.156725 4.291476 4.926064 4.214562 2.344524 12 H 1.088940 2.459326 4.270403 4.890689 4.210342 13 H 2.129173 3.859069 4.534151 4.220854 2.899566 14 H 3.283041 4.542251 3.865010 2.585936 1.746580 15 C 3.894868 3.768248 3.774614 4.286173 5.000521 16 C 2.303098 3.445322 3.915823 3.756679 3.328649 17 C 3.015106 3.913857 3.448373 2.713042 2.803848 18 H 4.140264 3.408158 3.416148 4.519577 5.613691 19 H 2.522735 4.097383 4.846820 4.487359 3.424541 20 H 3.701248 4.843108 4.094436 2.643295 2.335497 21 H 4.862454 4.813646 4.819262 5.151136 5.754809 22 O 3.869043 4.052525 3.277066 3.093420 4.025207 23 O 2.951452 3.276386 4.060819 4.561271 4.643914 11 12 13 14 15 11 H 0.000000 12 H 2.505356 0.000000 13 H 1.746862 2.586221 0.000000 14 H 2.894899 4.225018 2.278927 0.000000 15 C 5.004759 4.275772 5.795849 5.800000 0.000000 16 C 2.806832 2.704788 3.895770 4.281405 2.257697 17 C 3.337908 3.752937 4.283944 3.899404 2.256963 18 H 5.616618 4.508503 6.130045 6.136311 1.095720 19 H 2.340116 2.642096 3.758484 4.497326 3.191031 20 H 3.435532 4.484905 4.500966 3.756522 3.191767 21 H 5.760006 5.141475 6.732022 6.734941 1.102995 22 O 4.650081 4.552487 5.418633 4.915622 1.422581 23 O 4.028187 3.084525 4.912437 5.421549 1.421978 16 17 18 19 20 16 C 0.000000 17 C 1.382299 0.000000 18 H 3.043716 3.043585 0.000000 19 H 1.081214 2.209049 4.021575 0.000000 20 H 2.210510 1.081023 4.021757 2.687060 0.000000 21 H 2.957620 2.955755 1.802196 3.698260 3.698771 22 O 2.259045 1.388959 2.066812 3.251511 2.099848 23 O 1.390098 2.258899 2.067102 2.099969 3.252650 21 22 23 21 H 0.000000 22 O 2.075757 0.000000 23 O 2.075263 2.294855 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 0.808603 -0.701104 1.472679 2 6 0 0.812898 0.710183 1.468548 3 6 0 1.104582 1.367045 0.286992 4 6 0 2.084469 0.774065 -0.704370 5 6 0 2.082568 -0.783830 -0.697328 6 6 0 1.094869 -1.365578 0.293465 7 1 0 0.368436 -1.237989 2.309428 8 1 0 0.375931 1.254389 2.302288 9 1 0 0.968306 2.446139 0.234880 10 1 0 1.886476 1.163208 -1.712247 11 1 0 1.889828 -1.181294 -1.702918 12 1 0 0.954743 -2.444513 0.248160 13 1 0 3.085239 -1.144485 -0.429669 14 1 0 3.089999 1.134372 -0.446846 15 6 0 -2.552139 0.001548 0.276331 16 6 0 -0.755344 -0.692402 -0.901444 17 6 0 -0.756748 0.689891 -0.905462 18 1 0 -2.662185 0.003695 1.366509 19 1 0 -0.444515 -1.345560 -1.705056 20 1 0 -0.442203 1.341498 -1.708632 21 1 0 -3.544641 0.001932 -0.204853 22 8 0 -1.815507 1.148032 -0.131936 23 8 0 -1.817988 -1.146819 -0.129003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399616 0.9974913 0.9283993 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5632970907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001653 -0.000526 0.000636 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490423226 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0093 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 0.000092797 -0.000212295 -0.000218647 2 6 0.000121859 0.000159783 -0.000054799 3 6 -0.000064778 0.000084711 0.000050285 4 6 -0.000137311 -0.000083909 -0.000062457 5 6 -0.000277012 0.000062045 -0.000072993 6 6 0.000102708 -0.000017773 0.000232659 7 1 -0.000146129 0.000006386 -0.000065151 8 1 -0.000123275 -0.000002435 -0.000059219 9 1 -0.000002888 -0.000004959 0.000008338 10 1 -0.000009475 -0.000022349 0.000008639 11 1 -0.000006310 0.000020945 0.000002654 12 1 -0.000068479 0.000020166 -0.000032746 13 1 0.000001822 -0.000022522 0.000036146 14 1 -0.000013690 0.000024600 0.000030970 15 6 -0.000054243 0.000084474 0.000169529 16 6 -0.000107781 -0.000050551 -0.000700180 17 6 0.000352667 0.000039509 -0.000483406 18 1 0.000088786 -0.000012557 -0.000218345 19 1 0.000227775 0.000007272 0.000116416 20 1 0.000162991 -0.000026425 0.000048279 21 1 0.000221653 0.000015165 -0.000314304 22 8 -0.000348550 0.000435994 0.000783302 23 8 -0.000013137 -0.000505275 0.000795030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795030 RMS 0.000222284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535842 RMS 0.000108736 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00012 0.00026 0.00191 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02529 0.02832 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05190 0.05473 0.07200 0.07206 0.07504 Eigenvalues --- 0.07549 0.07929 0.08525 0.09190 0.09483 Eigenvalues --- 0.09509 0.10038 0.10656 0.10964 0.11804 Eigenvalues --- 0.11872 0.12667 0.14568 0.18628 0.18991 Eigenvalues --- 0.23390 0.25509 0.25892 0.25957 0.28657 Eigenvalues --- 0.29608 0.29902 0.30414 0.31512 0.31906 Eigenvalues --- 0.32030 0.32720 0.33947 0.35266 0.35275 Eigenvalues --- 0.35973 0.36063 0.37399 0.38792 0.39098 Eigenvalues --- 0.41529 0.41662 0.43835 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D79 1 -0.56178 -0.56170 0.17479 -0.17474 0.15256 D82 R21 D11 D5 D17 1 -0.15218 0.12436 -0.11769 0.11761 0.11200 RFO step: Lambda0=4.747392545D-09 Lambda=-4.87100708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06058750 RMS(Int)= 0.02696098 Iteration 2 RMS(Cart)= 0.03623572 RMS(Int)= 0.00370211 Iteration 3 RMS(Cart)= 0.00184469 RMS(Int)= 0.00330872 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00330872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00330872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66697 0.00019 0.00000 -0.00036 -0.00113 2.66583 R2 2.61440 -0.00021 0.00000 -0.00493 -0.00529 2.60911 R3 2.05463 0.00001 0.00000 -0.00049 -0.00049 2.05414 R4 2.61345 -0.00010 0.00000 0.00270 0.00232 2.61577 R5 2.05470 0.00001 0.00000 -0.00107 -0.00107 2.05363 R6 2.86255 -0.00007 0.00000 0.00177 0.00254 2.86508 R7 2.05775 0.00000 0.00000 0.00036 0.00036 2.05811 R8 4.36892 -0.00028 0.00000 -0.08117 -0.08142 4.28750 R9 2.94403 0.00002 0.00000 -0.00046 0.00146 2.94548 R10 2.07565 -0.00001 0.00000 -0.00006 -0.00006 2.07558 R11 2.07632 0.00000 0.00000 -0.00049 -0.00049 2.07583 R12 2.86320 -0.00012 0.00000 -0.00326 -0.00255 2.86066 R13 2.07555 -0.00001 0.00000 0.00039 0.00039 2.07594 R14 2.07617 0.00002 0.00000 0.00072 0.00072 2.07690 R15 2.05780 -0.00001 0.00000 -0.00012 -0.00012 2.05768 R16 4.35222 -0.00028 0.00000 0.04298 0.04256 4.39478 R17 2.07061 -0.00023 0.00000 -0.00671 -0.00671 2.06390 R18 2.08436 -0.00005 0.00000 0.00872 0.00872 2.09307 R19 2.68829 0.00001 0.00000 -0.00935 -0.00949 2.67879 R20 2.68715 0.00013 0.00000 0.00024 -0.00085 2.68630 R21 2.61217 0.00021 0.00000 0.00164 0.00125 2.61342 R22 2.04320 -0.00002 0.00000 -0.00020 -0.00020 2.04300 R23 2.62690 0.00034 0.00000 -0.00169 -0.00203 2.62487 R24 2.04284 0.00000 0.00000 0.00257 0.00257 2.04540 R25 2.62475 0.00054 0.00000 0.01503 0.01586 2.64061 A1 2.06822 0.00004 0.00000 0.00379 0.00435 2.07257 A2 2.09125 0.00000 0.00000 -0.00153 -0.00190 2.08936 A3 2.09736 -0.00004 0.00000 -0.00155 -0.00181 2.09555 A4 2.06929 0.00000 0.00000 -0.00397 -0.00348 2.06581 A5 2.09098 0.00002 0.00000 0.00055 0.00021 2.09119 A6 2.09689 -0.00003 0.00000 0.00136 0.00111 2.09800 A7 2.10557 -0.00002 0.00000 -0.00356 -0.00405 2.10151 A8 2.07736 0.00001 0.00000 -0.00294 -0.00355 2.07380 A9 1.70293 -0.00004 0.00000 0.00350 0.00423 1.70715 A10 2.02368 0.00004 0.00000 -0.00263 -0.00178 2.02190 A11 1.63944 -0.00005 0.00000 0.01721 0.01621 1.65565 A12 1.73637 0.00002 0.00000 0.00151 0.00173 1.73810 A13 1.96894 0.00002 0.00000 -0.00031 -0.00063 1.96830 A14 1.92328 0.00000 0.00000 -0.00114 -0.00104 1.92225 A15 1.88624 -0.00003 0.00000 -0.00105 -0.00096 1.88528 A16 1.93715 0.00000 0.00000 -0.00112 -0.00089 1.93626 A17 1.90496 0.00000 0.00000 0.00197 0.00193 1.90689 A18 1.83781 0.00001 0.00000 0.00185 0.00180 1.83961 A19 1.96894 0.00005 0.00000 0.00011 -0.00030 1.96864 A20 1.93687 -0.00001 0.00000 0.00075 0.00100 1.93787 A21 1.90525 -0.00001 0.00000 -0.00053 -0.00055 1.90470 A22 1.92343 0.00000 0.00000 -0.00090 -0.00079 1.92264 A23 1.88554 -0.00005 0.00000 0.00234 0.00247 1.88802 A24 1.83839 0.00002 0.00000 -0.00185 -0.00191 1.83648 A25 2.10349 0.00001 0.00000 0.00956 0.00898 2.11247 A26 2.07683 0.00001 0.00000 0.00154 0.00073 2.07756 A27 1.70682 -0.00003 0.00000 -0.02457 -0.02383 1.68300 A28 2.02318 0.00003 0.00000 0.00218 0.00304 2.02622 A29 1.64305 -0.00005 0.00000 -0.00594 -0.00696 1.63609 A30 1.73619 -0.00002 0.00000 -0.00021 0.00007 1.73627 A31 1.92162 0.00022 0.00000 0.00742 0.00714 1.92877 A32 1.91343 -0.00014 0.00000 -0.00091 0.00417 1.91760 A33 1.91457 -0.00014 0.00000 -0.01018 -0.00508 1.90949 A34 1.91820 -0.00018 0.00000 0.00515 0.00902 1.92723 A35 1.91824 -0.00017 0.00000 0.00499 0.00893 1.92718 A36 1.87727 0.00041 0.00000 -0.00685 -0.02517 1.85210 A37 1.86985 0.00000 0.00000 -0.01510 -0.01476 1.85508 A38 1.54889 -0.00003 0.00000 -0.02302 -0.02312 1.52577 A39 1.80315 -0.00022 0.00000 -0.03194 -0.02838 1.77477 A40 2.21708 0.00000 0.00000 0.01525 0.01580 2.23288 A41 1.90470 0.00008 0.00000 0.00085 -0.00598 1.89872 A42 2.02116 0.00005 0.00000 0.02331 0.02566 2.04682 A43 1.86563 0.00002 0.00000 0.01699 0.01699 1.88262 A44 1.54320 -0.00001 0.00000 0.01893 0.01854 1.56174 A45 1.80271 -0.00016 0.00000 -0.02455 -0.02045 1.78227 A46 2.22010 -0.00002 0.00000 -0.00780 -0.00686 2.21324 A47 1.90604 0.00003 0.00000 -0.01055 -0.01606 1.88998 A48 2.02277 0.00006 0.00000 0.01081 0.01378 2.03656 A49 1.86368 -0.00028 0.00000 -0.01580 -0.03675 1.82693 A50 1.86405 -0.00026 0.00000 -0.01887 -0.04220 1.82185 D1 -0.00141 0.00002 0.00000 0.01370 0.01369 0.01227 D2 2.89747 -0.00004 0.00000 0.00445 0.00415 2.90162 D3 -2.89889 0.00006 0.00000 0.01070 0.01101 -2.88788 D4 -0.00001 0.00000 0.00000 0.00145 0.00147 0.00146 D5 0.58734 -0.00010 0.00000 -0.02381 -0.02386 0.56349 D6 -2.98937 0.00002 0.00000 0.01105 0.01143 -2.97793 D7 -1.14949 -0.00002 0.00000 -0.00380 -0.00276 -1.15225 D8 -2.79925 -0.00014 0.00000 -0.02080 -0.02118 -2.82042 D9 -0.09277 -0.00002 0.00000 0.01406 0.01412 -0.07865 D10 1.74710 -0.00006 0.00000 -0.00079 -0.00007 1.74703 D11 -0.58209 0.00008 0.00000 -0.01387 -0.01389 -0.59598 D12 2.98637 -0.00001 0.00000 0.01093 0.01057 2.99693 D13 1.14853 -0.00001 0.00000 0.00787 0.00699 1.15551 D14 2.80305 0.00013 0.00000 -0.00447 -0.00418 2.79887 D15 0.08833 0.00004 0.00000 0.02033 0.02027 0.10860 D16 -1.74951 0.00004 0.00000 0.01727 0.01669 -1.73282 D17 0.54870 -0.00008 0.00000 0.02600 0.02582 0.57451 D18 2.72452 -0.00007 0.00000 0.02343 0.02340 2.74791 D19 -1.55908 -0.00007 0.00000 0.02444 0.02446 -1.53462 D20 -3.00727 0.00001 0.00000 0.00186 0.00167 -3.00561 D21 -0.83145 0.00002 0.00000 -0.00071 -0.00075 -0.83221 D22 1.16814 0.00001 0.00000 0.00030 0.00031 1.16845 D23 -1.21755 0.00001 0.00000 0.01193 0.01164 -1.20591 D24 0.95827 0.00002 0.00000 0.00936 0.00921 0.96748 D25 2.95786 0.00001 0.00000 0.01037 0.01028 2.96814 D26 -0.99620 0.00001 0.00000 0.00727 0.00840 -0.98780 D27 3.04265 0.00003 0.00000 0.00513 0.00473 3.04738 D28 1.01357 -0.00002 0.00000 -0.00865 -0.01207 1.00150 D29 1.12669 -0.00003 0.00000 0.00762 0.00832 1.13502 D30 -1.11764 -0.00001 0.00000 0.00547 0.00465 -1.11299 D31 3.13647 -0.00006 0.00000 -0.00830 -0.01214 3.12432 D32 -3.11201 0.00000 0.00000 0.00899 0.01049 -3.10152 D33 0.92684 0.00003 0.00000 0.00685 0.00682 0.93366 D34 -1.10224 -0.00003 0.00000 -0.00692 -0.00997 -1.11221 D35 0.00621 -0.00001 0.00000 -0.03445 -0.03442 -0.02821 D36 2.17441 0.00002 0.00000 -0.03498 -0.03491 2.13950 D37 -2.09016 0.00002 0.00000 -0.03711 -0.03697 -2.12713 D38 -2.16202 -0.00002 0.00000 -0.03185 -0.03190 -2.19392 D39 0.00618 0.00000 0.00000 -0.03238 -0.03239 -0.02620 D40 2.02480 0.00001 0.00000 -0.03450 -0.03445 1.99035 D41 2.10326 -0.00004 0.00000 -0.03462 -0.03472 2.06854 D42 -2.01172 -0.00001 0.00000 -0.03515 -0.03521 -2.04693 D43 0.00689 0.00000 0.00000 -0.03728 -0.03727 -0.03038 D44 -0.55928 0.00009 0.00000 0.03533 0.03558 -0.52371 D45 3.00468 -0.00003 0.00000 0.00173 0.00188 3.00656 D46 1.21339 0.00002 0.00000 0.00462 0.00484 1.21822 D47 -2.73485 0.00007 0.00000 0.03496 0.03508 -2.69977 D48 0.82911 -0.00005 0.00000 0.00135 0.00138 0.83049 D49 -0.96218 0.00000 0.00000 0.00424 0.00434 -0.95784 D50 1.54837 0.00007 0.00000 0.03633 0.03639 1.58476 D51 -1.17085 -0.00004 0.00000 0.00272 0.00269 -1.16816 D52 -2.96215 0.00000 0.00000 0.00561 0.00565 -2.95650 D53 0.99192 0.00000 0.00000 0.01640 0.01532 1.00724 D54 -3.04714 -0.00001 0.00000 0.02073 0.02091 -3.02623 D55 -1.01826 0.00001 0.00000 0.03602 0.03981 -0.97845 D56 -1.13023 0.00001 0.00000 0.01200 0.01124 -1.11899 D57 1.11390 0.00000 0.00000 0.01633 0.01683 1.13073 D58 -3.14040 0.00002 0.00000 0.03161 0.03573 -3.10467 D59 3.10822 -0.00001 0.00000 0.01112 0.00966 3.11788 D60 -0.93084 -0.00002 0.00000 0.01545 0.01525 -0.91559 D61 1.09804 0.00001 0.00000 0.03074 0.03415 1.13219 D62 2.20496 0.00012 0.00000 0.32256 0.31941 2.52437 D63 -1.96383 0.00019 0.00000 0.33444 0.33689 -1.62694 D64 0.12413 0.00013 0.00000 0.33931 0.33769 0.46181 D65 -2.20158 -0.00016 0.00000 -0.34794 -0.34481 -2.54640 D66 1.96644 -0.00023 0.00000 -0.35380 -0.35613 1.61031 D67 -0.12149 -0.00016 0.00000 -0.35877 -0.35699 -0.47848 D68 0.00250 0.00001 0.00000 -0.01377 -0.01377 -0.01127 D69 1.76886 0.00000 0.00000 0.02213 0.02206 1.79092 D70 -1.93675 0.00017 0.00000 0.01109 0.00905 -1.92770 D71 -1.77359 0.00005 0.00000 0.02245 0.02241 -1.75118 D72 -0.00723 0.00004 0.00000 0.05835 0.05825 0.05102 D73 2.57035 0.00021 0.00000 0.04731 0.04523 2.61558 D74 1.94371 -0.00021 0.00000 -0.05773 -0.05601 1.88770 D75 -2.57312 -0.00021 0.00000 -0.02183 -0.02017 -2.59329 D76 0.00446 -0.00005 0.00000 -0.03287 -0.03319 -0.02873 D77 2.05828 0.00004 0.00000 0.21120 0.20804 2.26632 D78 0.07320 0.00011 0.00000 0.24342 0.24019 0.31339 D79 -2.56458 -0.00010 0.00000 0.17520 0.17347 -2.39111 D80 -2.06084 0.00001 0.00000 -0.19481 -0.19232 -2.25315 D81 -0.08022 -0.00003 0.00000 -0.19168 -0.18907 -0.26929 D82 2.56831 0.00008 0.00000 -0.20706 -0.20678 2.36154 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.636706 0.001800 NO RMS Displacement 0.093469 0.001200 NO Predicted change in Energy=-4.849247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823979 -0.711440 1.537852 2 6 0 0.811908 0.699207 1.538120 3 6 0 1.103240 1.359506 0.356955 4 6 0 2.110030 0.780576 -0.617666 5 6 0 2.113725 -0.778076 -0.626661 6 6 0 1.139163 -1.372627 0.367477 7 1 0 0.375979 -1.254201 2.366273 8 1 0 0.356473 1.235519 2.366337 9 1 0 0.963876 2.438662 0.310589 10 1 0 1.932295 1.178512 -1.625850 11 1 0 1.911533 -1.167005 -1.633959 12 1 0 1.001386 -2.451546 0.316439 13 1 0 3.121579 -1.137335 -0.375535 14 1 0 3.106743 1.143578 -0.332261 15 6 0 -2.606202 0.012543 0.136113 16 6 0 -0.734176 -0.690167 -0.829748 17 6 0 -0.714582 0.692648 -0.825622 18 1 0 -3.044735 0.014916 1.136373 19 1 0 -0.413108 -1.357058 -1.617762 20 1 0 -0.410688 1.339348 -1.638627 21 1 0 -3.400471 0.007605 -0.635836 22 8 0 -1.767105 1.143692 -0.024778 23 8 0 -1.766666 -1.125402 -0.008823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410699 0.000000 3 C 2.400276 1.384204 0.000000 4 C 2.919983 2.517768 1.516138 0.000000 5 C 2.520517 2.926324 2.560828 1.558683 0.000000 6 C 1.380683 2.402082 2.732390 2.559174 1.513794 7 H 1.087002 2.166027 3.376053 4.006388 3.493438 8 H 2.166933 1.086736 2.147243 3.490876 4.012548 9 H 3.383621 2.134393 1.089105 2.219139 3.542316 10 H 3.848284 3.390532 2.156758 1.098352 2.204434 11 H 3.383888 3.841095 3.316676 2.205749 1.098543 12 H 2.133376 3.384620 3.812629 3.542352 2.219738 13 H 3.020166 3.517035 3.293091 2.181798 1.099046 14 H 3.485603 2.993670 2.129711 1.098482 2.183006 15 C 3.775601 3.757740 3.952599 4.837448 4.846092 16 C 2.834401 3.150799 2.997586 3.208983 2.856485 17 C 3.150340 2.813804 2.268847 2.833621 3.194047 18 H 3.956732 3.937430 4.429573 5.498591 5.508796 19 H 3.450378 3.960870 3.684908 3.454837 2.775317 20 H 3.977456 3.463560 2.504942 2.776438 3.446769 21 H 4.804989 4.790463 4.805902 5.564480 5.569896 22 O 3.549231 3.048200 2.903649 3.938978 4.372218 23 O 3.045490 3.517283 3.813782 4.362593 3.944591 6 7 8 9 10 6 C 0.000000 7 H 2.142816 0.000000 8 H 3.377939 2.489796 0.000000 9 H 3.815742 4.267165 2.458169 0.000000 10 H 3.333274 4.927195 4.292321 2.505117 0.000000 11 H 2.155129 4.285719 4.918608 4.204778 2.345623 12 H 1.088878 2.454912 4.267604 4.890356 4.220947 13 H 2.130117 3.881943 4.560056 4.232517 2.888049 14 H 3.269907 4.526423 3.854202 2.585030 1.747547 15 C 3.999998 3.933403 3.904742 4.319948 5.006191 16 C 2.325618 3.430034 3.887511 3.738090 3.351985 17 C 3.020798 3.894579 3.410348 2.675212 2.807558 18 H 4.474537 3.850273 3.817185 4.756620 5.809876 19 H 2.520112 4.062731 4.815264 4.474608 3.453997 20 H 3.712317 4.835759 4.079100 2.626283 2.348531 21 H 4.849738 4.986621 4.963411 5.084612 5.548833 22 O 3.864210 4.007471 3.199288 3.040999 4.031153 23 O 2.940505 3.201344 3.965231 4.501160 4.648130 11 12 13 14 15 11 H 0.000000 12 H 2.506484 0.000000 13 H 1.746060 2.588667 0.000000 14 H 2.908908 4.216427 2.281372 0.000000 15 C 4.993437 4.372521 5.864424 5.842632 0.000000 16 C 2.806048 2.725505 3.908083 4.285181 2.220624 17 C 3.317861 3.759628 4.274055 3.879339 2.228386 18 H 5.799679 4.809036 6.452672 6.424286 1.092171 19 H 2.332453 2.634356 3.753055 4.505003 3.124348 20 H 3.416802 4.493007 4.495138 3.757292 3.119358 21 H 5.531125 5.131335 6.626899 6.612597 1.107607 22 O 4.632619 4.550462 5.406047 4.883538 1.417557 23 O 4.021436 3.086514 4.901996 5.385444 1.421529 16 17 18 19 20 16 C 0.000000 17 C 1.382960 0.000000 18 H 3.114717 3.120635 0.000000 19 H 1.081108 2.218033 4.048832 0.000000 20 H 2.208587 1.082381 4.048821 2.696488 0.000000 21 H 2.762901 2.778364 1.807574 3.427948 3.423147 22 O 2.253432 1.397353 2.062704 3.259549 2.117229 23 O 1.389023 2.253742 2.060402 2.115295 3.251143 21 22 23 21 H 0.000000 22 O 2.081339 0.000000 23 O 2.084747 2.269150 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 0.844377 -0.730209 1.451354 2 6 0 0.821836 0.680111 1.475049 3 6 0 1.081246 1.361758 0.298578 4 6 0 2.069824 0.806604 -0.707995 5 6 0 2.084892 -0.751621 -0.742653 6 6 0 1.137697 -1.369822 0.263438 7 1 0 0.419429 -1.289829 2.280702 8 1 0 0.381432 1.199333 2.322072 9 1 0 0.932846 2.440405 0.273103 10 1 0 1.866195 1.219461 -1.705222 11 1 0 1.862680 -1.125706 -1.751354 12 1 0 1.006811 -2.448812 0.197835 13 1 0 3.100852 -1.107037 -0.520377 14 1 0 3.070061 1.172687 -0.439347 15 6 0 -2.622158 -0.010337 0.139835 16 6 0 -0.767473 -0.682644 -0.879634 17 6 0 -0.758064 0.700033 -0.853257 18 1 0 -3.037775 -0.027630 1.149687 19 1 0 -0.459511 -1.334125 -1.685566 20 1 0 -0.477600 1.362201 -1.662221 21 1 0 -3.433764 -0.008933 -0.613880 22 8 0 -1.795375 1.129787 -0.021455 23 8 0 -1.777714 -1.139194 -0.042759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9676375 0.9966729 0.9245968 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5256085336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.07D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009741 -0.000698 -0.003903 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490079339 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 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 0.000312616 0.000081372 0.000986822 2 6 0.000060452 0.000274568 -0.000311538 3 6 0.000476937 -0.000006529 0.000373981 4 6 -0.000675250 -0.000324937 -0.000034409 5 6 0.000339338 0.000471414 -0.000005617 6 6 -0.000625723 -0.000461420 -0.000877123 7 1 -0.000051049 0.000000396 -0.000020241 8 1 -0.000205890 -0.000022584 -0.000054333 9 1 -0.000136044 -0.000066711 -0.000202023 10 1 0.000010914 -0.000104924 0.000056082 11 1 -0.000069536 0.000116432 0.000103817 12 1 0.000349753 -0.000044092 0.000063071 13 1 -0.000150442 -0.000001752 0.000043385 14 1 -0.000038701 -0.000027043 0.000111721 15 6 0.001489766 -0.000742319 0.002657194 16 6 0.004375145 -0.001401575 0.000006162 17 6 0.000032123 0.001529102 -0.001177531 18 1 0.000639590 0.000313892 0.000519020 19 1 -0.000213261 0.000081331 -0.000285949 20 1 0.000215126 0.000105603 0.000162156 21 1 0.002017450 -0.000243007 0.000143438 22 8 -0.002405996 0.001850139 -0.001019240 23 8 -0.005747319 -0.001377354 -0.001238845 ------------------------------------------------------------------- Cartesian Forces: Max 0.005747319 RMS 0.001146772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009170 RMS 0.000515868 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00025 0.00171 0.00265 0.00417 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02301 Eigenvalues --- 0.02369 0.02528 0.02832 0.03217 0.03487 Eigenvalues --- 0.03607 0.04080 0.04362 0.04640 0.05187 Eigenvalues --- 0.05189 0.05472 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09186 0.09373 Eigenvalues --- 0.09513 0.09996 0.10656 0.10955 0.11802 Eigenvalues --- 0.11869 0.12559 0.14558 0.18554 0.18961 Eigenvalues --- 0.22741 0.25281 0.25517 0.25888 0.28475 Eigenvalues --- 0.28657 0.29880 0.30409 0.31508 0.31804 Eigenvalues --- 0.31909 0.32728 0.33950 0.35262 0.35272 Eigenvalues --- 0.35972 0.36063 0.36961 0.38789 0.39044 Eigenvalues --- 0.41448 0.41518 0.43831 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 0.56351 0.56019 0.17546 -0.17429 0.15633 D79 R21 D11 D5 D17 1 -0.15394 -0.12361 0.11775 -0.11774 -0.11207 RFO step: Lambda0=8.243097109D-06 Lambda=-1.33774156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05083459 RMS(Int)= 0.00307879 Iteration 2 RMS(Cart)= 0.00374889 RMS(Int)= 0.00100636 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00100635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66583 0.00044 0.00000 0.00224 0.00197 2.66780 R2 2.60911 0.00086 0.00000 0.00413 0.00401 2.61313 R3 2.05414 0.00001 0.00000 0.00017 0.00017 2.05431 R4 2.61577 -0.00003 0.00000 -0.00262 -0.00277 2.61300 R5 2.05363 0.00003 0.00000 0.00068 0.00068 2.05431 R6 2.86508 -0.00033 0.00000 -0.00323 -0.00297 2.86212 R7 2.05811 -0.00004 0.00000 -0.00042 -0.00042 2.05769 R8 4.28750 -0.00026 0.00000 0.05933 0.05928 4.34678 R9 2.94548 -0.00020 0.00000 -0.00287 -0.00227 2.94322 R10 2.07558 -0.00009 0.00000 -0.00025 -0.00025 2.07533 R11 2.07583 -0.00001 0.00000 0.00051 0.00051 2.07635 R12 2.86066 0.00001 0.00000 0.00127 0.00148 2.86213 R13 2.07594 -0.00012 0.00000 -0.00034 -0.00034 2.07561 R14 2.07690 -0.00013 0.00000 -0.00065 -0.00065 2.07624 R15 2.05768 0.00000 0.00000 0.00007 0.00007 2.05776 R16 4.39478 -0.00021 0.00000 -0.03679 -0.03693 4.35786 R17 2.06390 0.00022 0.00000 0.00317 0.00317 2.06708 R18 2.09307 -0.00154 0.00000 -0.00680 -0.00680 2.08628 R19 2.67879 0.00010 0.00000 0.00704 0.00708 2.68588 R20 2.68630 -0.00097 0.00000 -0.00192 -0.00230 2.68400 R21 2.61342 0.00185 0.00000 0.00123 0.00111 2.61453 R22 2.04300 0.00010 0.00000 0.00036 0.00036 2.04336 R23 2.62487 0.00301 0.00000 0.00941 0.00921 2.63408 R24 2.04540 0.00000 0.00000 -0.00181 -0.00181 2.04359 R25 2.64061 0.00113 0.00000 -0.00771 -0.00737 2.63325 A1 2.07257 -0.00016 0.00000 -0.00342 -0.00324 2.06933 A2 2.08936 0.00009 0.00000 0.00105 0.00092 2.09028 A3 2.09555 0.00005 0.00000 0.00080 0.00071 2.09626 A4 2.06581 0.00017 0.00000 0.00279 0.00294 2.06875 A5 2.09119 -0.00008 0.00000 -0.00099 -0.00109 2.09010 A6 2.09800 -0.00008 0.00000 -0.00097 -0.00105 2.09695 A7 2.10151 -0.00015 0.00000 0.00289 0.00270 2.10421 A8 2.07380 0.00009 0.00000 0.00382 0.00358 2.07739 A9 1.70715 0.00019 0.00000 -0.00668 -0.00643 1.70072 A10 2.02190 0.00010 0.00000 0.00168 0.00190 2.02381 A11 1.65565 -0.00011 0.00000 -0.00922 -0.00952 1.64613 A12 1.73810 -0.00019 0.00000 -0.00330 -0.00324 1.73486 A13 1.96830 0.00035 0.00000 0.00133 0.00127 1.96957 A14 1.92225 -0.00004 0.00000 0.00145 0.00146 1.92371 A15 1.88528 -0.00017 0.00000 -0.00076 -0.00074 1.88454 A16 1.93626 -0.00012 0.00000 0.00016 0.00022 1.93648 A17 1.90689 -0.00013 0.00000 -0.00151 -0.00154 1.90535 A18 1.83961 0.00010 0.00000 -0.00089 -0.00090 1.83871 A19 1.96864 0.00011 0.00000 0.00077 0.00066 1.96930 A20 1.93787 -0.00004 0.00000 -0.00111 -0.00104 1.93683 A21 1.90470 -0.00001 0.00000 0.00094 0.00093 1.90563 A22 1.92264 -0.00003 0.00000 -0.00056 -0.00052 1.92212 A23 1.88802 -0.00008 0.00000 -0.00136 -0.00132 1.88670 A24 1.83648 0.00006 0.00000 0.00137 0.00135 1.83783 A25 2.11247 -0.00029 0.00000 -0.00479 -0.00497 2.10750 A26 2.07756 0.00012 0.00000 0.00035 0.00005 2.07762 A27 1.68300 0.00012 0.00000 0.01447 0.01470 1.69770 A28 2.02622 0.00013 0.00000 -0.00329 -0.00303 2.02319 A29 1.63609 -0.00011 0.00000 0.00402 0.00370 1.63980 A30 1.73627 0.00010 0.00000 0.00095 0.00103 1.73730 A31 1.92877 0.00108 0.00000 0.00263 0.00251 1.93127 A32 1.91760 -0.00034 0.00000 -0.00595 -0.00464 1.91296 A33 1.90949 -0.00001 0.00000 0.00416 0.00554 1.91502 A34 1.92723 -0.00131 0.00000 -0.01297 -0.01166 1.91556 A35 1.92718 -0.00155 0.00000 -0.01412 -0.01277 1.91441 A36 1.85210 0.00217 0.00000 0.02712 0.02163 1.87373 A37 1.85508 -0.00001 0.00000 0.01214 0.01228 1.86736 A38 1.52577 0.00033 0.00000 0.01760 0.01761 1.54338 A39 1.77477 0.00047 0.00000 0.01501 0.01594 1.79071 A40 2.23288 -0.00023 0.00000 -0.01094 -0.01093 2.22195 A41 1.89872 -0.00034 0.00000 0.00482 0.00259 1.90131 A42 2.04682 0.00021 0.00000 -0.01649 -0.01582 2.03100 A43 1.88262 -0.00019 0.00000 -0.01357 -0.01360 1.86902 A44 1.56174 0.00019 0.00000 -0.01410 -0.01423 1.54751 A45 1.78227 -0.00013 0.00000 0.00193 0.00329 1.78556 A46 2.21324 -0.00013 0.00000 0.00674 0.00693 2.22017 A47 1.88998 0.00020 0.00000 0.01410 0.01238 1.90236 A48 2.03656 -0.00001 0.00000 -0.00635 -0.00564 2.03092 A49 1.82693 -0.00054 0.00000 0.02823 0.02201 1.84893 A50 1.82185 -0.00066 0.00000 0.03529 0.02789 1.84974 D1 0.01227 -0.00012 0.00000 -0.01366 -0.01366 -0.00138 D2 2.90162 -0.00008 0.00000 -0.01016 -0.01025 2.89138 D3 -2.88788 -0.00006 0.00000 -0.00654 -0.00644 -2.89432 D4 0.00146 -0.00002 0.00000 -0.00304 -0.00303 -0.00157 D5 0.56349 -0.00001 0.00000 0.01444 0.01443 0.57791 D6 -2.97793 -0.00011 0.00000 -0.00833 -0.00822 -2.98615 D7 -1.15225 0.00011 0.00000 0.00160 0.00193 -1.15032 D8 -2.82042 -0.00007 0.00000 0.00732 0.00721 -2.81321 D9 -0.07865 -0.00017 0.00000 -0.01544 -0.01543 -0.09408 D10 1.74703 0.00005 0.00000 -0.00551 -0.00528 1.74175 D11 -0.59598 0.00019 0.00000 0.01291 0.01291 -0.58307 D12 2.99693 0.00005 0.00000 -0.00829 -0.00841 2.98852 D13 1.15551 0.00014 0.00000 -0.00146 -0.00172 1.15379 D14 2.79887 0.00015 0.00000 0.00940 0.00949 2.80836 D15 0.10860 0.00002 0.00000 -0.01181 -0.01183 0.09677 D16 -1.73282 0.00010 0.00000 -0.00497 -0.00514 -1.73796 D17 0.57451 -0.00007 0.00000 -0.01359 -0.01364 0.56087 D18 2.74791 -0.00001 0.00000 -0.01130 -0.01130 2.73662 D19 -1.53462 -0.00001 0.00000 -0.01202 -0.01201 -1.54662 D20 -3.00561 0.00006 0.00000 0.00753 0.00747 -2.99814 D21 -0.83221 0.00012 0.00000 0.00982 0.00981 -0.82240 D22 1.16845 0.00012 0.00000 0.00910 0.00910 1.17755 D23 -1.20591 -0.00020 0.00000 -0.00063 -0.00074 -1.20665 D24 0.96748 -0.00013 0.00000 0.00167 0.00161 0.96909 D25 2.96814 -0.00014 0.00000 0.00095 0.00090 2.96904 D26 -0.98780 -0.00002 0.00000 -0.00528 -0.00493 -0.99273 D27 3.04738 0.00010 0.00000 -0.00347 -0.00366 3.04372 D28 1.00150 0.00007 0.00000 0.00620 0.00517 1.00668 D29 1.13502 -0.00016 0.00000 -0.00552 -0.00527 1.12974 D30 -1.11299 -0.00004 0.00000 -0.00371 -0.00400 -1.11698 D31 3.12432 -0.00007 0.00000 0.00596 0.00483 3.12916 D32 -3.10152 -0.00011 0.00000 -0.00654 -0.00607 -3.10759 D33 0.93366 0.00000 0.00000 -0.00473 -0.00480 0.92887 D34 -1.11221 -0.00002 0.00000 0.00494 0.00403 -1.10818 D35 -0.02821 0.00006 0.00000 0.01440 0.01440 -0.01381 D36 2.13950 0.00006 0.00000 0.01339 0.01341 2.15291 D37 -2.12713 0.00010 0.00000 0.01497 0.01501 -2.11213 D38 -2.19392 -0.00006 0.00000 0.01138 0.01135 -2.18256 D39 -0.02620 -0.00005 0.00000 0.01037 0.01036 -0.01584 D40 1.99035 -0.00001 0.00000 0.01195 0.01196 2.00230 D41 2.06854 -0.00003 0.00000 0.01326 0.01323 2.08177 D42 -2.04693 -0.00002 0.00000 0.01225 0.01224 -2.03469 D43 -0.03038 0.00002 0.00000 0.01383 0.01383 -0.01655 D44 -0.52371 0.00000 0.00000 -0.01565 -0.01558 -0.53928 D45 3.00656 0.00010 0.00000 0.00566 0.00570 3.01226 D46 1.21822 0.00002 0.00000 0.00310 0.00317 1.22139 D47 -2.69977 0.00000 0.00000 -0.01434 -0.01430 -2.71407 D48 0.83049 0.00010 0.00000 0.00698 0.00698 0.83747 D49 -0.95784 0.00002 0.00000 0.00441 0.00445 -0.95340 D50 1.58476 -0.00001 0.00000 -0.01492 -0.01490 1.56986 D51 -1.16816 0.00009 0.00000 0.00640 0.00638 -1.16178 D52 -2.95650 0.00002 0.00000 0.00383 0.00385 -2.95265 D53 1.00724 -0.00010 0.00000 -0.00735 -0.00770 0.99953 D54 -3.02623 -0.00024 0.00000 -0.01079 -0.01069 -3.03692 D55 -0.97845 0.00008 0.00000 -0.02312 -0.02188 -1.00033 D56 -1.11899 0.00020 0.00000 -0.00530 -0.00558 -1.12456 D57 1.13073 0.00006 0.00000 -0.00874 -0.00856 1.12217 D58 -3.10467 0.00038 0.00000 -0.02107 -0.01976 -3.12443 D59 3.11788 0.00007 0.00000 -0.00297 -0.00346 3.11442 D60 -0.91559 -0.00006 0.00000 -0.00641 -0.00644 -0.92203 D61 1.13219 0.00025 0.00000 -0.01874 -0.01764 1.11456 D62 2.52437 0.00011 0.00000 -0.15961 -0.16049 2.36388 D63 -1.62694 0.00037 0.00000 -0.16885 -0.16799 -1.79493 D64 0.46181 -0.00092 0.00000 -0.17675 -0.17698 0.28483 D65 -2.54640 0.00053 0.00000 0.18326 0.18406 -2.36234 D66 1.61031 0.00019 0.00000 0.18637 0.18557 1.79588 D67 -0.47848 0.00132 0.00000 0.19352 0.19386 -0.28462 D68 -0.01127 -0.00002 0.00000 0.00713 0.00713 -0.00414 D69 1.79092 0.00000 0.00000 -0.01991 -0.02005 1.77087 D70 -1.92770 0.00012 0.00000 0.00474 0.00412 -1.92358 D71 -1.75118 -0.00036 0.00000 -0.02193 -0.02187 -1.77305 D72 0.05102 -0.00034 0.00000 -0.04897 -0.04906 0.00196 D73 2.61558 -0.00022 0.00000 -0.02432 -0.02488 2.59070 D74 1.88770 0.00036 0.00000 0.03184 0.03226 1.91996 D75 -2.59329 0.00039 0.00000 0.00479 0.00507 -2.58822 D76 -0.02873 0.00051 0.00000 0.02945 0.02924 0.00052 D77 2.26632 -0.00137 0.00000 -0.11401 -0.11481 2.15151 D78 0.31339 -0.00145 0.00000 -0.13603 -0.13687 0.17652 D79 -2.39111 -0.00069 0.00000 -0.08974 -0.09024 -2.48134 D80 -2.25315 0.00096 0.00000 0.10061 0.10113 -2.15203 D81 -0.26929 0.00076 0.00000 0.09165 0.09211 -0.17718 D82 2.36154 0.00081 0.00000 0.11749 0.11723 2.47877 Item Value Threshold Converged? Maximum Force 0.003009 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.331801 0.001800 NO RMS Displacement 0.050573 0.001200 NO Predicted change in Energy=-8.536900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787581 -0.706921 1.529885 2 6 0 0.782475 0.704811 1.529400 3 6 0 1.104027 1.366014 0.358342 4 6 0 2.117284 0.780707 -0.603239 5 6 0 2.114416 -0.776756 -0.610781 6 6 0 1.112212 -1.367324 0.359142 7 1 0 0.322940 -1.247987 2.350326 8 1 0 0.312597 1.242891 2.348826 9 1 0 0.964132 2.444560 0.305071 10 1 0 1.955352 1.178617 -1.613946 11 1 0 1.935017 -1.164656 -1.622587 12 1 0 0.977854 -2.446633 0.306412 13 1 0 3.113217 -1.140987 -0.333518 14 1 0 3.112806 1.138213 -0.305940 15 6 0 -2.579374 0.001817 0.175482 16 6 0 -0.717193 -0.693804 -0.872785 17 6 0 -0.715933 0.689743 -0.875106 18 1 0 -2.869154 0.005139 1.230245 19 1 0 -0.387663 -1.350816 -1.665849 20 1 0 -0.386285 1.342030 -1.672179 21 1 0 -3.472357 0.001081 -0.473686 22 8 0 -1.783284 1.145609 -0.103963 23 8 0 -1.786494 -1.143895 -0.100150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411741 0.000000 3 C 2.402022 1.382738 0.000000 4 C 2.920850 2.517067 1.514566 0.000000 5 C 2.519488 2.923950 2.559599 1.557484 0.000000 6 C 1.382807 2.402493 2.733351 2.559372 1.514574 7 H 1.087092 2.167606 3.378032 4.007345 3.492792 8 H 2.167496 1.087094 2.145588 3.490730 4.010586 9 H 3.385730 2.135113 1.088885 2.218827 3.541018 10 H 3.847417 3.388327 2.156337 1.098218 2.203435 11 H 3.385884 3.841651 3.319475 2.203799 1.098364 12 H 2.135343 3.386071 3.815088 3.541397 2.218447 13 H 3.011522 3.508532 3.286422 2.181179 1.098700 14 H 3.490192 2.997791 2.127993 1.098755 2.181013 15 C 3.697716 3.691792 3.932165 4.824072 4.822453 16 C 2.835020 3.158421 3.012535 3.206416 2.844915 17 C 3.161519 2.833214 2.300215 2.847684 3.198650 18 H 3.737449 3.730071 4.289332 5.369147 5.369982 19 H 3.465330 3.975480 3.701844 3.456485 2.775448 20 H 3.978615 3.467298 2.518853 2.779492 3.445189 21 H 4.760530 4.755123 4.847537 5.645236 5.642328 22 O 3.565203 3.073320 2.932383 3.949286 4.375433 23 O 3.077958 3.559881 3.855512 4.381401 3.951283 6 7 8 9 10 6 C 0.000000 7 H 2.145228 0.000000 8 H 3.378084 2.490900 0.000000 9 H 3.815142 4.269555 2.458748 0.000000 10 H 3.329531 4.926320 4.290261 2.503548 0.000000 11 H 2.155304 4.288330 4.919416 4.205344 2.343377 12 H 1.088917 2.458302 4.269264 4.891213 4.217311 13 H 2.129561 3.872998 4.552067 4.228772 2.891489 14 H 3.274512 4.531341 3.860040 2.587793 1.747058 15 C 3.941584 3.836063 3.824550 4.305836 5.015043 16 C 2.306078 3.431827 3.897439 3.750137 3.346309 17 C 3.016124 3.903520 3.428933 2.700892 2.814364 18 H 4.300436 3.607543 3.592602 4.636897 5.722092 19 H 2.520016 4.079851 4.830661 4.485170 3.448252 20 H 3.703020 4.836500 4.082492 2.636042 2.348054 21 H 4.856378 4.892801 4.882063 5.124402 5.669816 22 O 3.861760 4.023558 3.227747 3.066411 4.032187 23 O 2.943359 3.235024 4.012532 4.539511 4.656936 11 12 13 14 15 11 H 0.000000 12 H 2.506125 0.000000 13 H 1.746543 2.583408 0.000000 14 H 2.902405 4.217122 2.279367 0.000000 15 C 4.997343 4.320408 5.828437 5.824438 0.000000 16 C 2.796091 2.708523 3.893947 4.283281 2.247325 17 C 3.320400 3.755230 4.278701 3.896706 2.247085 18 H 5.708514 4.654474 6.288698 6.279138 1.093850 19 H 2.330530 2.637283 3.751705 4.505319 3.166024 20 H 3.416779 4.486610 4.494875 3.761886 3.165385 21 H 5.649656 5.138506 6.685339 6.684728 1.104011 22 O 4.633498 4.549340 5.408968 4.900260 1.421306 23 O 4.020931 3.082862 4.905266 5.408652 1.420313 16 17 18 19 20 16 C 0.000000 17 C 1.383550 0.000000 18 H 3.089044 3.088292 0.000000 19 H 1.081298 2.212897 4.047687 0.000000 20 H 2.212048 1.081421 4.046725 2.692854 0.000000 21 H 2.869334 2.869368 1.807554 3.572704 3.571887 22 O 2.260769 1.393454 2.063952 3.258739 2.109381 23 O 1.393897 2.260285 2.064554 2.109729 3.257558 21 22 23 21 H 0.000000 22 O 2.073550 0.000000 23 O 2.071868 2.289510 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 0.819371 -0.707874 1.466840 2 6 0 0.813566 0.703855 1.467753 3 6 0 1.099601 1.366237 0.288178 4 6 0 2.083907 0.782283 -0.703815 5 6 0 2.081573 -0.775174 -0.712640 6 6 0 1.109136 -1.367097 0.286324 7 1 0 0.379758 -1.249890 2.300343 8 1 0 0.368162 1.240983 2.301349 9 1 0 0.957649 2.444756 0.240068 10 1 0 1.891602 1.180985 -1.708872 11 1 0 1.872159 -1.162290 -1.718965 12 1 0 0.973786 -2.446429 0.236687 13 1 0 3.088402 -1.139133 -0.465718 14 1 0 3.087707 1.140042 -0.436131 15 6 0 -2.586959 0.000308 0.214444 16 6 0 -0.756650 -0.693449 -0.889702 17 6 0 -0.756133 0.690101 -0.890841 18 1 0 -2.845041 0.002568 1.277410 19 1 0 -0.450685 -1.349603 -1.692852 20 1 0 -0.450808 1.343247 -1.696848 21 1 0 -3.498972 -0.000323 -0.407706 22 8 0 -1.800147 1.144751 -0.087695 23 8 0 -1.802126 -1.144757 -0.085806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9515674 0.9975107 0.9262593 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8481607851 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007704 0.001185 0.003019 Ang= 0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575654 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0093 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 0.000018821 0.000011332 -0.000232508 2 6 -0.000111978 -0.000077966 -0.000002375 3 6 0.000056742 -0.000016136 0.000091316 4 6 0.000060384 0.000046763 0.000000288 5 6 -0.000020657 -0.000069524 0.000005330 6 6 -0.000100119 0.000122668 0.000135351 7 1 0.000006933 0.000003467 0.000014455 8 1 0.000005710 -0.000006931 0.000002913 9 1 -0.000020734 0.000010218 0.000025577 10 1 -0.000037678 0.000018996 -0.000013619 11 1 0.000032528 -0.000011953 -0.000016506 12 1 -0.000033996 0.000000643 0.000049927 13 1 0.000007317 -0.000006937 0.000017426 14 1 0.000004498 0.000008825 -0.000058399 15 6 0.000186835 0.000384106 -0.001003190 16 6 -0.001130140 0.000328442 0.000337166 17 6 -0.000414005 -0.000304660 0.000184275 18 1 0.000143869 -0.000100201 -0.000108766 19 1 0.000015533 0.000011999 0.000021035 20 1 0.000086762 -0.000002742 0.000058493 21 1 -0.000480744 0.000099607 0.000219160 22 8 0.000445828 -0.000373493 0.000117804 23 8 0.001278293 -0.000076524 0.000154846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278293 RMS 0.000282259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000987149 RMS 0.000135590 Search for a saddle point. Step number 7 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00026 0.00185 0.00350 0.00448 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02302 Eigenvalues --- 0.02376 0.02529 0.02833 0.03217 0.03495 Eigenvalues --- 0.03608 0.04080 0.04362 0.04643 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07206 0.07504 Eigenvalues --- 0.07549 0.07939 0.08525 0.09194 0.09448 Eigenvalues --- 0.09534 0.10089 0.10658 0.10963 0.11803 Eigenvalues --- 0.11867 0.12636 0.14565 0.18603 0.18982 Eigenvalues --- 0.23142 0.25513 0.25790 0.25891 0.28658 Eigenvalues --- 0.29201 0.29886 0.30412 0.31511 0.31910 Eigenvalues --- 0.31970 0.32739 0.33960 0.35265 0.35274 Eigenvalues --- 0.35973 0.36064 0.37269 0.38791 0.39082 Eigenvalues --- 0.41525 0.41593 0.43836 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56386 -0.55985 0.17476 -0.17426 -0.15685 D79 R21 D11 D5 D17 1 0.15563 0.12393 -0.11805 0.11724 0.11248 RFO step: Lambda0=5.203846780D-07 Lambda=-2.17441993D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871090 RMS(Int)= 0.00005132 Iteration 2 RMS(Cart)= 0.00006206 RMS(Int)= 0.00001600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66780 -0.00011 0.00000 -0.00059 -0.00058 2.66722 R2 2.61313 -0.00020 0.00000 0.00060 0.00060 2.61373 R3 2.05431 0.00001 0.00000 -0.00004 -0.00004 2.05427 R4 2.61300 -0.00002 0.00000 -0.00057 -0.00056 2.61243 R5 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R6 2.86212 0.00001 0.00000 -0.00040 -0.00040 2.86172 R7 2.05769 0.00001 0.00000 0.00005 0.00005 2.05775 R8 4.34678 -0.00001 0.00000 0.01335 0.01334 4.36012 R9 2.94322 0.00001 0.00000 0.00033 0.00032 2.94354 R10 2.07533 0.00002 0.00000 0.00033 0.00033 2.07566 R11 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07638 R12 2.86213 0.00000 0.00000 0.00070 0.00069 2.86282 R13 2.07561 0.00001 0.00000 -0.00018 -0.00018 2.07543 R14 2.07624 0.00001 0.00000 -0.00005 -0.00005 2.07620 R15 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R16 4.35786 -0.00004 0.00000 -0.01980 -0.01981 4.33805 R17 2.06708 -0.00014 0.00000 -0.00049 -0.00049 2.06659 R18 2.08628 0.00026 0.00000 0.00095 0.00095 2.08723 R19 2.68588 -0.00036 0.00000 -0.00102 -0.00102 2.68486 R20 2.68400 0.00012 0.00000 0.00027 0.00028 2.68428 R21 2.61453 -0.00032 0.00000 -0.00037 -0.00038 2.61415 R22 2.04336 -0.00002 0.00000 0.00043 0.00043 2.04379 R23 2.63408 -0.00099 0.00000 -0.00093 -0.00093 2.63316 R24 2.04359 -0.00002 0.00000 -0.00034 -0.00034 2.04325 R25 2.63325 -0.00060 0.00000 -0.00328 -0.00329 2.62996 A1 2.06933 0.00004 0.00000 -0.00118 -0.00119 2.06814 A2 2.09028 -0.00003 0.00000 0.00021 0.00021 2.09049 A3 2.09626 -0.00001 0.00000 0.00088 0.00088 2.09714 A4 2.06875 -0.00003 0.00000 0.00095 0.00094 2.06969 A5 2.09010 0.00001 0.00000 -0.00001 0.00000 2.09010 A6 2.09695 0.00003 0.00000 -0.00058 -0.00058 2.09637 A7 2.10421 0.00005 0.00000 0.00356 0.00352 2.10773 A8 2.07739 -0.00002 0.00000 -0.00003 -0.00004 2.07735 A9 1.70072 -0.00008 0.00000 -0.00441 -0.00439 1.69633 A10 2.02381 -0.00002 0.00000 0.00020 0.00021 2.02402 A11 1.64613 0.00003 0.00000 -0.00529 -0.00530 1.64083 A12 1.73486 0.00002 0.00000 0.00088 0.00089 1.73574 A13 1.96957 -0.00007 0.00000 -0.00044 -0.00053 1.96904 A14 1.92371 0.00001 0.00000 -0.00115 -0.00112 1.92259 A15 1.88454 0.00003 0.00000 0.00219 0.00221 1.88676 A16 1.93648 0.00003 0.00000 0.00044 0.00046 1.93694 A17 1.90535 0.00002 0.00000 -0.00004 -0.00002 1.90533 A18 1.83871 -0.00002 0.00000 -0.00095 -0.00097 1.83775 A19 1.96930 -0.00002 0.00000 0.00003 -0.00006 1.96924 A20 1.93683 0.00001 0.00000 -0.00035 -0.00033 1.93651 A21 1.90563 0.00001 0.00000 0.00009 0.00012 1.90575 A22 1.92212 0.00000 0.00000 0.00091 0.00094 1.92306 A23 1.88670 0.00001 0.00000 -0.00157 -0.00155 1.88514 A24 1.83783 -0.00001 0.00000 0.00091 0.00090 1.83873 A25 2.10750 0.00004 0.00000 -0.00333 -0.00338 2.10412 A26 2.07762 -0.00002 0.00000 -0.00087 -0.00088 2.07674 A27 1.69770 -0.00004 0.00000 0.00400 0.00402 1.70172 A28 2.02319 -0.00002 0.00000 0.00017 0.00017 2.02336 A29 1.63980 0.00005 0.00000 0.00683 0.00683 1.64662 A30 1.73730 0.00000 0.00000 -0.00107 -0.00107 1.73623 A31 1.93127 -0.00018 0.00000 -0.00172 -0.00172 1.92956 A32 1.91296 -0.00013 0.00000 -0.00157 -0.00157 1.91139 A33 1.91502 -0.00027 0.00000 -0.00230 -0.00230 1.91272 A34 1.91556 0.00023 0.00000 0.00262 0.00262 1.91818 A35 1.91441 0.00038 0.00000 0.00372 0.00372 1.91813 A36 1.87373 -0.00003 0.00000 -0.00070 -0.00073 1.87301 A37 1.86736 -0.00001 0.00000 0.00382 0.00380 1.87116 A38 1.54338 0.00003 0.00000 0.00618 0.00620 1.54958 A39 1.79071 -0.00027 0.00000 -0.00398 -0.00396 1.78675 A40 2.22195 -0.00002 0.00000 -0.00346 -0.00349 2.21846 A41 1.90131 0.00021 0.00000 -0.00019 -0.00019 1.90112 A42 2.03100 -0.00007 0.00000 -0.00004 -0.00004 2.03096 A43 1.86902 0.00005 0.00000 -0.00351 -0.00353 1.86549 A44 1.54751 -0.00001 0.00000 -0.00647 -0.00645 1.54106 A45 1.78556 -0.00016 0.00000 0.00016 0.00018 1.78573 A46 2.22017 0.00002 0.00000 0.00306 0.00303 2.22320 A47 1.90236 0.00003 0.00000 0.00020 0.00018 1.90254 A48 2.03092 0.00000 0.00000 0.00239 0.00238 2.03329 A49 1.84893 -0.00012 0.00000 -0.00126 -0.00129 1.84764 A50 1.84974 -0.00019 0.00000 -0.00172 -0.00175 1.84800 D1 -0.00138 -0.00001 0.00000 -0.00059 -0.00058 -0.00197 D2 2.89138 0.00000 0.00000 0.00094 0.00094 2.89232 D3 -2.89432 -0.00002 0.00000 -0.00028 -0.00028 -2.89460 D4 -0.00157 -0.00001 0.00000 0.00125 0.00125 -0.00032 D5 0.57791 0.00000 0.00000 0.00759 0.00757 0.58548 D6 -2.98615 0.00001 0.00000 -0.00318 -0.00318 -2.98933 D7 -1.15032 -0.00003 0.00000 -0.00225 -0.00224 -1.15256 D8 -2.81321 0.00001 0.00000 0.00718 0.00717 -2.80604 D9 -0.09408 0.00001 0.00000 -0.00359 -0.00359 -0.09767 D10 1.74175 -0.00003 0.00000 -0.00266 -0.00265 1.73910 D11 -0.58307 0.00001 0.00000 0.00596 0.00597 -0.57709 D12 2.98852 -0.00002 0.00000 -0.00388 -0.00387 2.98465 D13 1.15379 0.00001 0.00000 -0.00222 -0.00223 1.15157 D14 2.80836 0.00001 0.00000 0.00434 0.00435 2.81272 D15 0.09677 -0.00002 0.00000 -0.00549 -0.00549 0.09128 D16 -1.73796 0.00000 0.00000 -0.00384 -0.00385 -1.74181 D17 0.56087 -0.00003 0.00000 -0.01923 -0.01923 0.54164 D18 2.73662 -0.00004 0.00000 -0.01986 -0.01988 2.71674 D19 -1.54662 -0.00004 0.00000 -0.02039 -0.02039 -1.56701 D20 -2.99814 0.00000 0.00000 -0.00977 -0.00976 -3.00790 D21 -0.82240 -0.00001 0.00000 -0.01041 -0.01041 -0.83280 D22 1.17755 -0.00001 0.00000 -0.01093 -0.01092 1.16663 D23 -1.20665 0.00004 0.00000 -0.01147 -0.01146 -1.21811 D24 0.96909 0.00003 0.00000 -0.01210 -0.01210 0.95699 D25 2.96904 0.00003 0.00000 -0.01263 -0.01262 2.95642 D26 -0.99273 0.00000 0.00000 -0.00687 -0.00686 -0.99959 D27 3.04372 -0.00003 0.00000 -0.00695 -0.00696 3.03677 D28 1.00668 -0.00001 0.00000 -0.00792 -0.00792 0.99876 D29 1.12974 0.00005 0.00000 -0.00503 -0.00503 1.12472 D30 -1.11698 0.00002 0.00000 -0.00511 -0.00513 -1.12211 D31 3.12916 0.00003 0.00000 -0.00607 -0.00609 3.12307 D32 -3.10759 0.00004 0.00000 -0.00586 -0.00585 -3.11344 D33 0.92887 0.00000 0.00000 -0.00594 -0.00595 0.92292 D34 -1.10818 0.00002 0.00000 -0.00691 -0.00691 -1.11509 D35 -0.01381 0.00001 0.00000 0.02469 0.02469 0.01088 D36 2.15291 0.00001 0.00000 0.02564 0.02563 2.17854 D37 -2.11213 0.00000 0.00000 0.02660 0.02661 -2.08552 D38 -2.18256 0.00003 0.00000 0.02621 0.02621 -2.15635 D39 -0.01584 0.00003 0.00000 0.02715 0.02715 0.01131 D40 2.00230 0.00002 0.00000 0.02811 0.02813 2.03043 D41 2.08177 0.00002 0.00000 0.02714 0.02714 2.10891 D42 -2.03469 0.00002 0.00000 0.02809 0.02807 -2.00662 D43 -0.01655 0.00002 0.00000 0.02905 0.02905 0.01250 D44 -0.53928 0.00000 0.00000 -0.02065 -0.02065 -0.55994 D45 3.01226 0.00000 0.00000 -0.00999 -0.01000 3.00226 D46 1.22139 -0.00002 0.00000 -0.01232 -0.01234 1.20905 D47 -2.71407 0.00000 0.00000 -0.02091 -0.02090 -2.73496 D48 0.83747 0.00000 0.00000 -0.01025 -0.01024 0.82723 D49 -0.95340 -0.00001 0.00000 -0.01258 -0.01258 -0.96598 D50 1.56986 0.00000 0.00000 -0.02160 -0.02160 1.54826 D51 -1.16178 0.00001 0.00000 -0.01094 -0.01095 -1.17273 D52 -2.95265 -0.00001 0.00000 -0.01327 -0.01328 -2.96593 D53 0.99953 0.00004 0.00000 -0.00650 -0.00651 0.99302 D54 -3.03692 0.00002 0.00000 -0.00711 -0.00710 -3.04402 D55 -1.00033 -0.00007 0.00000 -0.00602 -0.00602 -1.00634 D56 -1.12456 -0.00001 0.00000 -0.00506 -0.00506 -1.12963 D57 1.12217 -0.00002 0.00000 -0.00567 -0.00565 1.11652 D58 -3.12443 -0.00011 0.00000 -0.00458 -0.00457 -3.12899 D59 3.11442 0.00000 0.00000 -0.00659 -0.00660 3.10782 D60 -0.92203 -0.00001 0.00000 -0.00720 -0.00718 -0.92922 D61 1.11456 -0.00010 0.00000 -0.00611 -0.00610 1.10846 D62 2.36388 -0.00018 0.00000 0.00860 0.00860 2.37248 D63 -1.79493 -0.00033 0.00000 0.00713 0.00714 -1.78779 D64 0.28483 0.00024 0.00000 0.01264 0.01265 0.29748 D65 -2.36234 0.00003 0.00000 -0.00508 -0.00508 -2.36742 D66 1.79588 0.00018 0.00000 -0.00386 -0.00386 1.79202 D67 -0.28462 -0.00029 0.00000 -0.00866 -0.00866 -0.29328 D68 -0.00414 -0.00001 0.00000 0.00794 0.00795 0.00381 D69 1.77087 0.00002 0.00000 -0.00223 -0.00225 1.76862 D70 -1.92358 0.00014 0.00000 0.00935 0.00935 -1.91423 D71 -1.77305 -0.00003 0.00000 -0.00193 -0.00191 -1.77495 D72 0.00196 0.00001 0.00000 -0.01211 -0.01210 -0.01014 D73 2.59070 0.00013 0.00000 -0.00052 -0.00051 2.59019 D74 1.91996 -0.00023 0.00000 0.00511 0.00512 1.92508 D75 -2.58822 -0.00020 0.00000 -0.00507 -0.00508 -2.59330 D76 0.00052 -0.00008 0.00000 0.00652 0.00652 0.00704 D77 2.15151 0.00016 0.00000 0.00376 0.00374 2.15525 D78 0.17652 0.00022 0.00000 0.00139 0.00139 0.17792 D79 -2.48134 0.00003 0.00000 0.00878 0.00880 -2.47255 D80 -2.15203 -0.00011 0.00000 -0.00799 -0.00797 -2.16000 D81 -0.17718 -0.00012 0.00000 -0.01179 -0.01179 -0.18897 D82 2.47877 -0.00001 0.00000 -0.00128 -0.00128 2.47749 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.043880 0.001800 NO RMS Displacement 0.008712 0.001200 NO Predicted change in Energy=-1.076405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783428 -0.705597 1.528786 2 6 0 0.786675 0.705833 1.530062 3 6 0 1.111620 1.367577 0.360600 4 6 0 2.114790 0.779150 -0.609284 5 6 0 2.116306 -0.778501 -0.605866 6 6 0 1.103463 -1.365149 0.355924 7 1 0 0.316087 -1.245121 2.348682 8 1 0 0.321433 1.245664 2.350999 9 1 0 0.974373 2.446547 0.308487 10 1 0 1.937821 1.170006 -1.620411 11 1 0 1.951532 -1.173637 -1.617259 12 1 0 0.965525 -2.444000 0.302628 13 1 0 3.111954 -1.138048 -0.311757 14 1 0 3.113559 1.141499 -0.329160 15 6 0 -2.578883 -0.003857 0.173355 16 6 0 -0.714353 -0.690451 -0.872934 17 6 0 -0.718889 0.692889 -0.871294 18 1 0 -2.872872 -0.007177 1.226685 19 1 0 -0.386419 -1.340945 -1.672319 20 1 0 -0.388451 1.351335 -1.662709 21 1 0 -3.470751 -0.001502 -0.478193 22 8 0 -1.782005 1.141753 -0.093366 23 8 0 -1.781765 -1.146813 -0.102256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411434 0.000000 3 C 2.402169 1.382439 0.000000 4 C 2.923754 2.519140 1.514355 0.000000 5 C 2.517661 2.921190 2.559121 1.557655 0.000000 6 C 1.383126 2.401650 2.732742 2.559770 1.514940 7 H 1.087071 2.167444 3.378096 4.010307 3.491114 8 H 2.167231 1.087108 2.144982 3.492426 4.007725 9 H 3.385499 2.134845 1.088912 2.218799 3.541325 10 H 3.842909 3.386160 2.155469 1.098393 2.204050 11 H 3.388381 3.846417 3.327934 2.203643 1.098271 12 H 2.135104 3.385266 3.814816 3.541340 2.218906 13 H 2.999441 3.492724 3.275906 2.181400 1.098676 14 H 3.506171 3.010134 2.129470 1.098775 2.181164 15 C 3.692529 3.697472 3.941536 4.822467 4.822039 16 C 2.830518 3.158652 3.015172 3.198951 2.844593 17 C 3.158021 2.834325 2.307277 2.847073 3.205272 18 H 3.734646 3.740682 4.303048 5.372696 5.370761 19 H 3.466883 3.977523 3.703102 3.446866 2.778002 20 H 3.973652 3.462858 2.518781 2.775485 3.453538 21 H 4.756233 4.760157 4.855520 5.641354 5.642272 22 O 3.553242 3.069799 2.937711 3.947488 4.375713 23 O 3.071675 3.562814 3.861097 4.376020 3.947687 6 7 8 9 10 6 C 0.000000 7 H 2.146032 0.000000 8 H 3.377609 2.490792 0.000000 9 H 3.814176 4.268975 2.457704 0.000000 10 H 3.321003 4.921032 4.288419 2.505681 0.000000 11 H 2.156234 4.290509 4.925171 4.215337 2.343685 12 H 1.088939 2.458743 4.268993 4.890559 4.207669 13 H 2.128710 3.860864 4.534243 4.219393 2.901427 14 H 3.285286 4.548917 3.871702 2.585704 1.746569 15 C 3.930156 3.828007 3.836049 4.318376 4.999617 16 C 2.295597 3.427575 3.900659 3.753440 3.324763 17 C 3.010406 3.898114 3.430889 2.708198 2.801236 18 H 4.291102 3.600116 3.610717 4.654583 5.712660 19 H 2.516764 4.083031 4.835151 4.485581 3.421937 20 H 3.698645 4.830033 4.077372 2.634843 2.333712 21 H 4.845485 4.886507 4.892895 5.135265 5.650641 22 O 3.848681 4.007837 3.226480 3.075970 4.021166 23 O 2.929529 3.227653 4.020678 4.547224 4.637647 11 12 13 14 15 11 H 0.000000 12 H 2.504395 0.000000 13 H 1.747049 2.586529 0.000000 14 H 2.892984 4.227175 2.279614 0.000000 15 C 5.009924 4.305095 5.823002 5.828230 0.000000 16 C 2.809703 2.697938 3.893056 4.278393 2.245574 17 C 3.342383 3.749055 4.282612 3.896514 2.244176 18 H 5.720447 4.639534 6.282023 6.291063 1.093593 19 H 2.344576 2.635318 3.759110 4.496270 3.162470 20 H 3.442828 4.483344 4.502770 3.753194 3.163174 21 H 5.663261 5.124064 6.682174 6.684445 1.104513 22 O 4.650008 4.534684 5.403335 4.901240 1.420767 23 O 4.029076 3.065001 4.898209 5.408517 1.420460 16 17 18 19 20 16 C 0.000000 17 C 1.383348 0.000000 18 H 3.087793 3.087272 0.000000 19 H 1.081527 2.211030 4.045443 0.000000 20 H 2.213334 1.081240 4.045553 2.692297 0.000000 21 H 2.868484 2.865215 1.806683 3.568354 3.568448 22 O 2.259332 1.391714 2.062175 3.256462 2.109207 23 O 1.393406 2.259564 2.062855 2.109449 3.258386 21 22 23 21 H 0.000000 22 O 2.075328 0.000000 23 O 2.075028 2.288584 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 0.812117 -0.699839 1.469711 2 6 0 0.817909 0.711573 1.464254 3 6 0 1.109700 1.367250 0.282695 4 6 0 2.083039 0.772401 -0.713316 5 6 0 2.081885 -0.785217 -0.702619 6 6 0 1.096553 -1.365447 0.291111 7 1 0 0.367988 -1.234650 2.305444 8 1 0 0.377828 1.256104 2.295891 9 1 0 0.972907 2.446227 0.229542 10 1 0 1.877279 1.158890 -1.720666 11 1 0 1.886910 -1.184734 -1.706894 12 1 0 0.955199 -2.444269 0.246944 13 1 0 3.085065 -1.145299 -0.436048 14 1 0 3.090213 1.134136 -0.464211 15 6 0 -2.587131 0.002027 0.209846 16 6 0 -0.755211 -0.692991 -0.887251 17 6 0 -0.757238 0.690347 -0.891984 18 1 0 -2.850204 0.004167 1.271322 19 1 0 -0.451944 -1.347820 -1.692811 20 1 0 -0.448910 1.344474 -1.695808 21 1 0 -3.497661 0.003061 -0.415361 22 8 0 -1.796357 1.144858 -0.085436 23 8 0 -1.800445 -1.143722 -0.083567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529004 0.9986289 0.9271359 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0829478533 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002432 0.000165 0.001051 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490582962 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0093 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 -0.000060585 -0.000051567 -0.000104601 2 6 0.000061680 -0.000019480 0.000108068 3 6 -0.000157656 0.000084048 -0.000106470 4 6 0.000108364 -0.000029052 -0.000011172 5 6 -0.000135029 -0.000037167 -0.000005679 6 6 0.000147771 0.000059130 0.000127907 7 1 -0.000045139 0.000009403 -0.000022450 8 1 0.000011717 0.000004336 0.000001458 9 1 0.000065299 0.000012582 0.000044657 10 1 0.000001861 -0.000009769 0.000013911 11 1 -0.000008823 -0.000000630 -0.000009771 12 1 -0.000044116 0.000008439 -0.000021786 13 1 0.000009194 -0.000000505 -0.000009940 14 1 -0.000019992 0.000010224 0.000007074 15 6 -0.000062690 -0.000018266 0.000089981 16 6 -0.000275400 -0.000037051 -0.000339532 17 6 0.000448033 -0.000044502 0.000074947 18 1 -0.000020553 -0.000031068 0.000023191 19 1 0.000057111 -0.000015723 0.000045420 20 1 -0.000037495 -0.000036320 -0.000068941 21 1 0.000044628 0.000013492 -0.000029929 22 8 -0.000310246 0.000041288 0.000069635 23 8 0.000222066 0.000088161 0.000124023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448033 RMS 0.000105628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305385 RMS 0.000039654 Search for a saddle point. Step number 8 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00030 0.00237 0.00361 0.00456 Eigenvalues --- 0.01344 0.01443 0.01500 0.01601 0.02302 Eigenvalues --- 0.02377 0.02529 0.02834 0.03216 0.03512 Eigenvalues --- 0.03610 0.04080 0.04362 0.04648 0.05188 Eigenvalues --- 0.05190 0.05474 0.07202 0.07205 0.07504 Eigenvalues --- 0.07549 0.07943 0.08525 0.09194 0.09446 Eigenvalues --- 0.09543 0.10106 0.10658 0.10963 0.11803 Eigenvalues --- 0.11868 0.12636 0.14565 0.18601 0.18981 Eigenvalues --- 0.23132 0.25514 0.25784 0.25893 0.28658 Eigenvalues --- 0.29187 0.29886 0.30412 0.31510 0.31910 Eigenvalues --- 0.31968 0.32742 0.33963 0.35265 0.35274 Eigenvalues --- 0.35973 0.36064 0.37274 0.38791 0.39084 Eigenvalues --- 0.41527 0.41592 0.43836 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.56436 -0.55923 0.17526 -0.17393 -0.15662 D79 R21 D11 D5 D17 1 0.15561 0.12387 -0.11851 0.11675 0.11263 RFO step: Lambda0=2.095878193D-10 Lambda=-7.62874622D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248018 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000674 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66722 0.00001 0.00000 0.00006 0.00006 2.66728 R2 2.61373 -0.00007 0.00000 -0.00110 -0.00110 2.61263 R3 2.05427 0.00000 0.00000 0.00007 0.00007 2.05434 R4 2.61243 0.00006 0.00000 0.00108 0.00108 2.61351 R5 2.05434 0.00000 0.00000 -0.00009 -0.00009 2.05425 R6 2.86172 0.00005 0.00000 0.00068 0.00068 2.86240 R7 2.05775 0.00000 0.00000 0.00009 0.00009 2.05784 R8 4.36012 0.00000 0.00000 -0.01559 -0.01559 4.34453 R9 2.94354 0.00002 0.00000 -0.00002 -0.00002 2.94352 R10 2.07566 -0.00002 0.00000 0.00000 0.00000 2.07566 R11 2.07638 -0.00001 0.00000 -0.00020 -0.00020 2.07618 R12 2.86282 -0.00006 0.00000 -0.00075 -0.00075 2.86207 R13 2.07543 0.00001 0.00000 -0.00005 -0.00005 2.07538 R14 2.07620 0.00001 0.00000 0.00019 0.00019 2.07639 R15 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R16 4.33805 -0.00005 0.00000 0.01530 0.01530 4.35335 R17 2.06659 0.00003 0.00000 0.00008 0.00008 2.06667 R18 2.08723 -0.00002 0.00000 -0.00012 -0.00012 2.08711 R19 2.68486 0.00001 0.00000 -0.00071 -0.00071 2.68415 R20 2.68428 0.00002 0.00000 0.00065 0.00065 2.68493 R21 2.61415 -0.00003 0.00000 0.00004 0.00005 2.61420 R22 2.04379 -0.00001 0.00000 -0.00038 -0.00038 2.04341 R23 2.63316 -0.00007 0.00000 -0.00163 -0.00162 2.63153 R24 2.04325 0.00002 0.00000 0.00039 0.00039 2.04364 R25 2.62996 0.00031 0.00000 0.00281 0.00282 2.63277 A1 2.06814 0.00003 0.00000 0.00087 0.00087 2.06901 A2 2.09049 -0.00002 0.00000 -0.00029 -0.00029 2.09020 A3 2.09714 -0.00001 0.00000 -0.00018 -0.00018 2.09696 A4 2.06969 -0.00002 0.00000 -0.00084 -0.00085 2.06884 A5 2.09010 0.00002 0.00000 0.00021 0.00021 2.09030 A6 2.09637 0.00000 0.00000 0.00002 0.00002 2.09639 A7 2.10773 -0.00002 0.00000 -0.00065 -0.00066 2.10707 A8 2.07735 0.00000 0.00000 -0.00077 -0.00077 2.07658 A9 1.69633 -0.00002 0.00000 0.00285 0.00285 1.69918 A10 2.02402 0.00002 0.00000 -0.00100 -0.00100 2.02301 A11 1.64083 -0.00001 0.00000 0.00155 0.00155 1.64238 A12 1.73574 0.00005 0.00000 0.00150 0.00150 1.73725 A13 1.96904 -0.00002 0.00000 -0.00013 -0.00013 1.96891 A14 1.92259 0.00000 0.00000 -0.00052 -0.00052 1.92206 A15 1.88676 0.00000 0.00000 0.00016 0.00016 1.88691 A16 1.93694 0.00000 0.00000 -0.00020 -0.00020 1.93674 A17 1.90533 0.00002 0.00000 0.00050 0.00050 1.90583 A18 1.83775 0.00000 0.00000 0.00025 0.00025 1.83800 A19 1.96924 0.00002 0.00000 0.00019 0.00019 1.96943 A20 1.93651 0.00000 0.00000 0.00013 0.00013 1.93664 A21 1.90575 -0.00001 0.00000 -0.00042 -0.00042 1.90532 A22 1.92306 0.00000 0.00000 0.00047 0.00047 1.92353 A23 1.88514 -0.00001 0.00000 -0.00018 -0.00018 1.88496 A24 1.83873 0.00000 0.00000 -0.00023 -0.00023 1.83850 A25 2.10412 0.00003 0.00000 0.00081 0.00080 2.10492 A26 2.07674 -0.00001 0.00000 0.00075 0.00074 2.07747 A27 1.70172 -0.00001 0.00000 -0.00330 -0.00330 1.69842 A28 2.02336 0.00000 0.00000 0.00101 0.00100 2.02436 A29 1.64662 -0.00001 0.00000 -0.00154 -0.00154 1.64508 A30 1.73623 -0.00003 0.00000 -0.00120 -0.00120 1.73503 A31 1.92956 0.00002 0.00000 0.00039 0.00039 1.92995 A32 1.91139 0.00003 0.00000 0.00128 0.00129 1.91268 A33 1.91272 0.00002 0.00000 -0.00073 -0.00073 1.91199 A34 1.91818 -0.00001 0.00000 -0.00045 -0.00045 1.91773 A35 1.91813 -0.00002 0.00000 -0.00046 -0.00046 1.91767 A36 1.87301 -0.00004 0.00000 -0.00005 -0.00006 1.87295 A37 1.87116 0.00000 0.00000 -0.00403 -0.00403 1.86713 A38 1.54958 -0.00001 0.00000 -0.00441 -0.00440 1.54518 A39 1.78675 -0.00009 0.00000 -0.00313 -0.00313 1.78361 A40 2.21846 0.00003 0.00000 0.00340 0.00337 2.22183 A41 1.90112 0.00001 0.00000 0.00136 0.00135 1.90246 A42 2.03096 0.00001 0.00000 0.00160 0.00157 2.03253 A43 1.86549 0.00002 0.00000 0.00407 0.00407 1.86956 A44 1.54106 0.00004 0.00000 0.00517 0.00518 1.54624 A45 1.78573 0.00002 0.00000 0.00206 0.00206 1.78780 A46 2.22320 -0.00004 0.00000 -0.00310 -0.00314 2.22006 A47 1.90254 -0.00004 0.00000 -0.00155 -0.00156 1.90098 A48 2.03329 0.00004 0.00000 -0.00143 -0.00146 2.03183 A49 1.84764 -0.00002 0.00000 0.00064 0.00065 1.84829 A50 1.84800 0.00009 0.00000 -0.00029 -0.00029 1.84771 D1 -0.00197 0.00004 0.00000 0.00634 0.00634 0.00437 D2 2.89232 0.00002 0.00000 0.00357 0.00357 2.89589 D3 -2.89460 0.00003 0.00000 0.00458 0.00458 -2.89002 D4 -0.00032 0.00001 0.00000 0.00181 0.00181 0.00150 D5 0.58548 -0.00004 0.00000 -0.00459 -0.00459 0.58089 D6 -2.98933 0.00000 0.00000 0.00232 0.00232 -2.98701 D7 -1.15256 -0.00003 0.00000 -0.00089 -0.00089 -1.15346 D8 -2.80604 -0.00003 0.00000 -0.00284 -0.00284 -2.80888 D9 -0.09767 0.00001 0.00000 0.00407 0.00407 -0.09360 D10 1.73910 -0.00003 0.00000 0.00085 0.00085 1.73995 D11 -0.57709 -0.00001 0.00000 -0.00413 -0.00413 -0.58122 D12 2.98465 0.00000 0.00000 0.00262 0.00262 2.98727 D13 1.15157 -0.00004 0.00000 -0.00066 -0.00066 1.15090 D14 2.81272 0.00001 0.00000 -0.00138 -0.00138 2.81134 D15 0.09128 0.00002 0.00000 0.00537 0.00537 0.09665 D16 -1.74181 -0.00002 0.00000 0.00209 0.00209 -1.73972 D17 0.54164 0.00000 0.00000 0.00037 0.00037 0.54201 D18 2.71674 -0.00001 0.00000 -0.00039 -0.00039 2.71635 D19 -1.56701 -0.00001 0.00000 -0.00029 -0.00029 -1.56730 D20 -3.00790 -0.00002 0.00000 -0.00614 -0.00614 -3.01404 D21 -0.83280 -0.00003 0.00000 -0.00690 -0.00690 -0.83970 D22 1.16663 -0.00003 0.00000 -0.00679 -0.00679 1.15984 D23 -1.21811 0.00003 0.00000 -0.00383 -0.00383 -1.22193 D24 0.95699 0.00002 0.00000 -0.00459 -0.00459 0.95240 D25 2.95642 0.00002 0.00000 -0.00448 -0.00448 2.95194 D26 -0.99959 0.00000 0.00000 -0.00116 -0.00116 -1.00075 D27 3.03677 0.00002 0.00000 -0.00058 -0.00059 3.03618 D28 0.99876 -0.00004 0.00000 -0.00046 -0.00046 0.99830 D29 1.12472 -0.00003 0.00000 -0.00107 -0.00107 1.12365 D30 -1.12211 0.00000 0.00000 -0.00049 -0.00050 -1.12261 D31 3.12307 -0.00006 0.00000 -0.00037 -0.00036 3.12270 D32 -3.11344 0.00000 0.00000 -0.00151 -0.00151 -3.11495 D33 0.92292 0.00002 0.00000 -0.00093 -0.00093 0.92198 D34 -1.11509 -0.00004 0.00000 -0.00080 -0.00080 -1.11589 D35 0.01088 -0.00002 0.00000 0.00102 0.00102 0.01190 D36 2.17854 -0.00001 0.00000 0.00189 0.00189 2.18043 D37 -2.08552 -0.00001 0.00000 0.00143 0.00143 -2.08410 D38 -2.15635 -0.00001 0.00000 0.00196 0.00196 -2.15439 D39 0.01131 0.00000 0.00000 0.00283 0.00283 0.01414 D40 2.03043 0.00000 0.00000 0.00237 0.00237 2.03280 D41 2.10891 -0.00002 0.00000 0.00148 0.00148 2.11038 D42 -2.00662 -0.00001 0.00000 0.00234 0.00234 -2.00427 D43 0.01250 -0.00001 0.00000 0.00188 0.00188 0.01439 D44 -0.55994 0.00003 0.00000 0.00079 0.00079 -0.55914 D45 3.00226 -0.00001 0.00000 -0.00585 -0.00585 2.99641 D46 1.20905 0.00002 0.00000 -0.00390 -0.00390 1.20516 D47 -2.73496 0.00002 0.00000 0.00012 0.00012 -2.73485 D48 0.82723 -0.00002 0.00000 -0.00652 -0.00653 0.82070 D49 -0.96598 0.00001 0.00000 -0.00457 -0.00457 -0.97054 D50 1.54826 0.00002 0.00000 0.00025 0.00025 1.54851 D51 -1.17273 -0.00002 0.00000 -0.00639 -0.00640 -1.17912 D52 -2.96593 0.00001 0.00000 -0.00444 -0.00444 -2.97037 D53 0.99302 0.00000 0.00000 -0.00100 -0.00099 0.99203 D54 -3.04402 0.00002 0.00000 0.00007 0.00008 -3.04394 D55 -1.00634 0.00003 0.00000 0.00041 0.00041 -1.00593 D56 -1.12963 -0.00003 0.00000 -0.00095 -0.00095 -1.13058 D57 1.11652 0.00000 0.00000 0.00012 0.00012 1.11664 D58 -3.12899 0.00000 0.00000 0.00046 0.00045 -3.12854 D59 3.10782 -0.00002 0.00000 -0.00143 -0.00143 3.10639 D60 -0.92922 0.00000 0.00000 -0.00036 -0.00036 -0.92957 D61 1.10846 0.00001 0.00000 -0.00002 -0.00003 1.10843 D62 2.37248 -0.00003 0.00000 -0.00247 -0.00248 2.37000 D63 -1.78779 0.00001 0.00000 -0.00145 -0.00145 -1.78924 D64 0.29748 -0.00005 0.00000 -0.00228 -0.00228 0.29520 D65 -2.36742 -0.00006 0.00000 -0.00306 -0.00305 -2.37048 D66 1.79202 -0.00008 0.00000 -0.00278 -0.00278 1.78924 D67 -0.29328 -0.00003 0.00000 -0.00195 -0.00195 -0.29523 D68 0.00381 0.00002 0.00000 0.00129 0.00129 0.00510 D69 1.76862 0.00007 0.00000 0.01020 0.01018 1.77880 D70 -1.91423 0.00001 0.00000 -0.00232 -0.00232 -1.91655 D71 -1.77495 0.00002 0.00000 0.00897 0.00899 -1.76597 D72 -0.01014 0.00007 0.00000 0.01788 0.01788 0.00774 D73 2.59019 0.00001 0.00000 0.00536 0.00538 2.59557 D74 1.92508 -0.00008 0.00000 -0.00363 -0.00363 1.92145 D75 -2.59330 -0.00004 0.00000 0.00528 0.00527 -2.58803 D76 0.00704 -0.00010 0.00000 -0.00723 -0.00723 -0.00020 D77 2.15525 0.00004 0.00000 0.00005 0.00005 2.15531 D78 0.17792 0.00008 0.00000 0.00553 0.00554 0.18345 D79 -2.47255 -0.00002 0.00000 -0.00620 -0.00620 -2.47875 D80 -2.16000 0.00007 0.00000 0.00080 0.00080 -2.15919 D81 -0.18897 0.00008 0.00000 0.00575 0.00574 -0.18323 D82 2.47749 0.00000 0.00000 -0.00582 -0.00582 2.47166 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008808 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-3.821929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782825 -0.706829 1.528372 2 6 0 0.786231 0.704630 1.529897 3 6 0 1.108304 1.365798 0.358642 4 6 0 2.112936 0.778068 -0.610716 5 6 0 2.118376 -0.779554 -0.604290 6 6 0 1.106690 -1.367006 0.357601 7 1 0 0.313831 -1.246182 2.347488 8 1 0 0.321117 1.244540 2.350791 9 1 0 0.973317 2.445165 0.307846 10 1 0 1.933693 1.166313 -1.622450 11 1 0 1.956193 -1.177177 -1.615100 12 1 0 0.966786 -2.445488 0.303047 13 1 0 3.114841 -1.135612 -0.308325 14 1 0 3.110735 1.143956 -0.332154 15 6 0 -2.578385 -0.002230 0.174283 16 6 0 -0.716496 -0.687812 -0.875972 17 6 0 -0.716295 0.695544 -0.869010 18 1 0 -2.872185 -0.008268 1.227697 19 1 0 -0.384935 -1.339147 -1.672900 20 1 0 -0.390221 1.353346 -1.663048 21 1 0 -3.470071 0.000900 -0.477406 22 8 0 -1.781990 1.143487 -0.091413 23 8 0 -1.781123 -1.144990 -0.103480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411464 0.000000 3 C 2.402079 1.383008 0.000000 4 C 2.924006 2.519477 1.514717 0.000000 5 C 2.517386 2.920987 2.559301 1.557645 0.000000 6 C 1.382544 2.401801 2.732804 2.559592 1.514543 7 H 1.087110 2.167322 3.377740 4.010653 3.491005 8 H 2.167346 1.087061 2.145466 3.492669 4.007443 9 H 3.385415 2.134917 1.088960 2.218490 3.541464 10 H 3.841983 3.386313 2.155409 1.098393 2.203896 11 H 3.388131 3.847208 3.328858 2.203710 1.098246 12 H 2.134994 3.385411 3.814318 3.541178 2.219179 13 H 2.999268 3.491128 3.275376 2.181153 1.098778 14 H 3.508009 3.010575 2.129823 1.098669 2.181450 15 C 3.691578 3.695670 3.936644 4.820122 4.823896 16 C 2.833583 3.159950 3.011890 3.197632 2.849338 17 C 3.156176 2.830622 2.299029 2.842195 3.206454 18 H 3.733294 3.739459 4.299722 5.371175 5.371849 19 H 3.465780 3.975747 3.697791 3.442412 2.778784 20 H 3.975615 3.464068 2.516538 2.775633 3.458799 21 H 4.755118 4.758214 4.850097 5.638415 5.644107 22 O 3.553258 3.068713 2.933560 3.946347 4.378811 23 O 3.070628 3.560944 3.855697 4.372543 3.948474 6 7 8 9 10 6 C 0.000000 7 H 2.145431 0.000000 8 H 3.377885 2.490735 0.000000 9 H 3.814827 4.268618 2.457740 0.000000 10 H 3.319976 4.919806 4.288726 2.506756 0.000000 11 H 2.156209 4.290013 4.926102 4.217241 2.343610 12 H 1.088887 2.458541 4.269245 4.890660 4.205658 13 H 2.128302 3.861505 4.532209 4.217553 2.901878 14 H 3.285862 4.551473 3.871728 2.582886 1.746652 15 C 3.933954 3.825592 3.833893 4.315341 4.995257 16 C 2.303695 3.429875 3.901618 3.751324 3.319414 17 C 3.013628 3.895808 3.427060 2.702028 2.794947 18 H 4.293562 3.596812 3.609439 4.653316 5.709592 19 H 2.519654 4.081719 4.833636 4.482100 3.414076 20 H 3.704602 4.830904 4.077836 2.633577 2.331782 21 H 4.849241 4.883969 4.890649 5.131739 5.645350 22 O 3.853395 4.006397 3.224536 3.073352 4.018818 23 O 2.932806 3.225882 4.019044 4.543714 4.631334 11 12 13 14 15 11 H 0.000000 12 H 2.503363 0.000000 13 H 1.746956 2.589148 0.000000 14 H 2.892503 4.228960 2.279696 0.000000 15 C 5.014458 4.307474 5.824971 5.825488 0.000000 16 C 2.815858 2.704247 3.898960 4.277711 2.244925 17 C 3.347524 3.751341 4.283118 3.890430 2.245602 18 H 5.723729 4.640336 6.282893 6.289363 1.093635 19 H 2.347436 2.637330 3.761904 4.492562 3.163962 20 H 3.451304 4.487554 4.507288 3.751242 3.162504 21 H 5.668029 5.126366 6.684408 6.680919 1.104451 22 O 4.656298 4.537853 5.405580 4.898644 1.420389 23 O 4.031570 3.067176 4.900256 5.405723 1.420802 16 17 18 19 20 16 C 0.000000 17 C 1.383373 0.000000 18 H 3.087749 3.088591 0.000000 19 H 1.081326 2.212692 4.046123 0.000000 20 H 2.211848 1.081446 4.046054 2.692517 0.000000 21 H 2.866243 2.866909 1.806912 3.569733 3.566558 22 O 2.259306 1.393204 2.062793 3.258272 2.109763 23 O 1.392546 2.259969 2.062664 2.109529 3.257076 21 22 23 21 H 0.000000 22 O 2.074635 0.000000 23 O 2.074952 2.288508 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 0.812325 -0.703929 1.467546 2 6 0 0.815646 0.707530 1.466323 3 6 0 1.103631 1.366508 0.285000 4 6 0 2.079844 0.776995 -0.711919 5 6 0 2.085609 -0.780613 -0.702730 6 6 0 1.102235 -1.366292 0.289135 7 1 0 0.367279 -1.241759 2.300902 8 1 0 0.374433 1.248965 2.299318 9 1 0 0.967133 2.445773 0.236106 10 1 0 1.871365 1.163332 -1.718770 11 1 0 1.894279 -1.180139 -1.707675 12 1 0 0.960909 -2.444881 0.240677 13 1 0 3.090253 -1.136078 -0.435056 14 1 0 3.085254 1.143441 -0.463035 15 6 0 -2.586725 -0.001996 0.209970 16 6 0 -0.755946 -0.689483 -0.892435 17 6 0 -0.755668 0.693883 -0.888079 18 1 0 -2.849918 -0.006067 1.271455 19 1 0 -0.447526 -1.342303 -1.697400 20 1 0 -0.452768 1.350205 -1.692453 21 1 0 -3.496896 -0.000123 -0.415647 22 8 0 -1.798456 1.143248 -0.080810 23 8 0 -1.797732 -1.145247 -0.088602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529013 0.9988359 0.9273123 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0980603550 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001573 0.000130 -0.000788 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490583962 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0093 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 -0.000031729 0.000028238 0.000097847 2 6 0.000006698 0.000032593 -0.000125194 3 6 0.000040924 -0.000017403 0.000117185 4 6 -0.000054768 -0.000002576 -0.000009518 5 6 0.000056453 -0.000009359 0.000009882 6 6 -0.000034948 -0.000018014 -0.000088904 7 1 0.000000076 0.000006677 -0.000005957 8 1 0.000003443 0.000005252 0.000007932 9 1 -0.000039758 -0.000009262 -0.000015860 10 1 0.000032628 0.000003863 -0.000001243 11 1 -0.000036450 0.000003181 -0.000004316 12 1 0.000039914 -0.000011527 0.000026668 13 1 -0.000002335 -0.000009011 -0.000040667 14 1 0.000003302 -0.000006030 0.000033687 15 6 0.000015315 -0.000087339 -0.000103550 16 6 0.000165598 0.000021614 0.000086840 17 6 -0.000364010 -0.000031005 -0.000052470 18 1 0.000002827 0.000030097 -0.000007812 19 1 -0.000047854 0.000020732 -0.000035337 20 1 0.000049465 0.000007918 0.000032968 21 1 -0.000038446 -0.000026895 0.000014911 22 8 0.000267234 0.000020341 0.000024928 23 8 -0.000033578 0.000047914 0.000037980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364010 RMS 0.000071038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187666 RMS 0.000025252 Search for a saddle point. Step number 9 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00033 0.00327 0.00385 0.00527 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02303 Eigenvalues --- 0.02389 0.02529 0.02834 0.03216 0.03543 Eigenvalues --- 0.03627 0.04080 0.04363 0.04650 0.05188 Eigenvalues --- 0.05190 0.05475 0.07201 0.07203 0.07504 Eigenvalues --- 0.07547 0.07947 0.08525 0.09196 0.09474 Eigenvalues --- 0.09549 0.10133 0.10659 0.10970 0.11803 Eigenvalues --- 0.11868 0.12646 0.14570 0.18601 0.18982 Eigenvalues --- 0.23134 0.25514 0.25814 0.25894 0.28659 Eigenvalues --- 0.29240 0.29886 0.30412 0.31511 0.31911 Eigenvalues --- 0.31973 0.32748 0.33970 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37320 0.38791 0.39093 Eigenvalues --- 0.41572 0.41594 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56179 -0.56158 -0.17536 0.17387 0.15673 D82 R21 D11 D5 D17 1 -0.15572 0.12384 -0.11784 0.11747 0.11314 RFO step: Lambda0=9.607214482D-09 Lambda=-4.68231112D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649285 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00003214 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 0.00000 0.00000 2.66728 R2 2.61263 0.00008 0.00000 0.00038 0.00038 2.61301 R3 2.05434 -0.00001 0.00000 -0.00004 -0.00004 2.05430 R4 2.61351 -0.00009 0.00000 -0.00036 -0.00036 2.61315 R5 2.05425 0.00001 0.00000 0.00005 0.00005 2.05430 R6 2.86240 0.00000 0.00000 -0.00011 -0.00011 2.86229 R7 2.05784 0.00000 0.00000 -0.00008 -0.00008 2.05776 R8 4.34453 0.00001 0.00000 0.00403 0.00403 4.34856 R9 2.94352 0.00000 0.00000 -0.00002 -0.00001 2.94351 R10 2.07566 0.00000 0.00000 -0.00015 -0.00015 2.07551 R11 2.07618 0.00001 0.00000 0.00009 0.00009 2.07628 R12 2.86207 0.00001 0.00000 0.00013 0.00013 2.86221 R13 2.07538 0.00001 0.00000 0.00017 0.00017 2.07555 R14 2.07639 -0.00001 0.00000 -0.00009 -0.00009 2.07630 R15 2.05770 0.00000 0.00000 0.00008 0.00008 2.05777 R16 4.35335 -0.00001 0.00000 -0.00343 -0.00343 4.34992 R17 2.06667 -0.00001 0.00000 -0.00001 -0.00001 2.06667 R18 2.08711 0.00002 0.00000 -0.00002 -0.00002 2.08709 R19 2.68415 0.00005 0.00000 -0.00013 -0.00012 2.68402 R20 2.68493 -0.00006 0.00000 0.00019 0.00019 2.68512 R21 2.61420 -0.00003 0.00000 0.00000 -0.00001 2.61419 R22 2.04341 0.00000 0.00000 0.00011 0.00011 2.04352 R23 2.63153 0.00000 0.00000 -0.00001 -0.00001 2.63152 R24 2.04364 0.00000 0.00000 -0.00014 -0.00014 2.04350 R25 2.63277 -0.00019 0.00000 -0.00050 -0.00050 2.63227 A1 2.06901 -0.00003 0.00000 0.00001 0.00001 2.06902 A2 2.09020 0.00001 0.00000 0.00001 0.00001 2.09021 A3 2.09696 0.00002 0.00000 -0.00034 -0.00033 2.09662 A4 2.06884 0.00003 0.00000 0.00000 -0.00001 2.06884 A5 2.09030 -0.00001 0.00000 0.00002 0.00003 2.09033 A6 2.09639 -0.00001 0.00000 0.00041 0.00041 2.09680 A7 2.10707 0.00001 0.00000 -0.00141 -0.00142 2.10565 A8 2.07658 -0.00001 0.00000 0.00059 0.00059 2.07716 A9 1.69918 0.00000 0.00000 0.00015 0.00015 1.69934 A10 2.02301 0.00000 0.00000 0.00077 0.00078 2.02380 A11 1.64238 0.00000 0.00000 0.00155 0.00154 1.64393 A12 1.73725 -0.00001 0.00000 -0.00164 -0.00164 1.73561 A13 1.96891 0.00002 0.00000 0.00031 0.00027 1.96919 A14 1.92206 0.00000 0.00000 0.00077 0.00079 1.92285 A15 1.88691 -0.00001 0.00000 -0.00107 -0.00106 1.88585 A16 1.93674 -0.00001 0.00000 -0.00009 -0.00008 1.93666 A17 1.90583 0.00000 0.00000 -0.00029 -0.00028 1.90556 A18 1.83800 0.00000 0.00000 0.00032 0.00032 1.83831 A19 1.96943 -0.00003 0.00000 -0.00021 -0.00024 1.96918 A20 1.93664 0.00001 0.00000 0.00010 0.00011 1.93674 A21 1.90532 0.00001 0.00000 0.00020 0.00021 1.90554 A22 1.92353 0.00000 0.00000 -0.00076 -0.00075 1.92278 A23 1.88496 0.00001 0.00000 0.00101 0.00102 1.88598 A24 1.83850 -0.00001 0.00000 -0.00031 -0.00032 1.83818 A25 2.10492 0.00000 0.00000 0.00134 0.00133 2.10624 A26 2.07747 0.00000 0.00000 -0.00050 -0.00050 2.07698 A27 1.69842 -0.00002 0.00000 0.00021 0.00021 1.69863 A28 2.02436 -0.00001 0.00000 -0.00082 -0.00081 2.02356 A29 1.64508 0.00001 0.00000 -0.00166 -0.00167 1.64341 A30 1.73503 0.00002 0.00000 0.00144 0.00144 1.73647 A31 1.92995 -0.00002 0.00000 -0.00015 -0.00015 1.92980 A32 1.91268 -0.00004 0.00000 -0.00003 -0.00003 1.91265 A33 1.91199 0.00000 0.00000 -0.00011 -0.00011 1.91188 A34 1.91773 0.00004 0.00000 -0.00004 -0.00004 1.91769 A35 1.91767 0.00001 0.00000 0.00016 0.00016 1.91783 A36 1.87295 0.00000 0.00000 0.00017 0.00017 1.87313 A37 1.86713 0.00002 0.00000 0.00090 0.00089 1.86802 A38 1.54518 0.00002 0.00000 -0.00006 -0.00005 1.54512 A39 1.78361 -0.00001 0.00000 0.00296 0.00296 1.78658 A40 2.22183 -0.00001 0.00000 -0.00099 -0.00100 2.22083 A41 1.90246 -0.00001 0.00000 -0.00049 -0.00049 1.90197 A42 2.03253 0.00001 0.00000 -0.00040 -0.00040 2.03213 A43 1.86956 -0.00001 0.00000 -0.00091 -0.00092 1.86864 A44 1.54624 0.00000 0.00000 -0.00045 -0.00044 1.54580 A45 1.78780 -0.00006 0.00000 -0.00201 -0.00200 1.78580 A46 2.22006 0.00000 0.00000 0.00091 0.00091 2.22097 A47 1.90098 0.00005 0.00000 0.00069 0.00069 1.90167 A48 2.03183 -0.00001 0.00000 0.00011 0.00011 2.03194 A49 1.84829 -0.00002 0.00000 -0.00003 -0.00003 1.84826 A50 1.84771 -0.00003 0.00000 0.00022 0.00022 1.84793 D1 0.00437 -0.00001 0.00000 -0.00540 -0.00540 -0.00103 D2 2.89589 0.00000 0.00000 -0.00341 -0.00341 2.89248 D3 -2.89002 0.00000 0.00000 -0.00392 -0.00392 -2.89395 D4 0.00150 0.00000 0.00000 -0.00193 -0.00193 -0.00043 D5 0.58089 0.00000 0.00000 0.00025 0.00024 0.58113 D6 -2.98701 -0.00001 0.00000 0.00010 0.00010 -2.98691 D7 -1.15346 0.00000 0.00000 0.00178 0.00178 -1.15167 D8 -2.80888 0.00000 0.00000 -0.00119 -0.00120 -2.81008 D9 -0.09360 -0.00001 0.00000 -0.00134 -0.00134 -0.09494 D10 1.73995 0.00000 0.00000 0.00034 0.00035 1.74030 D11 -0.58122 0.00001 0.00000 -0.00001 0.00000 -0.58122 D12 2.98727 -0.00001 0.00000 -0.00007 -0.00007 2.98720 D13 1.15090 0.00001 0.00000 0.00161 0.00160 1.15250 D14 2.81134 0.00000 0.00000 -0.00195 -0.00195 2.80939 D15 0.09665 -0.00001 0.00000 -0.00202 -0.00202 0.09464 D16 -1.73972 0.00001 0.00000 -0.00034 -0.00034 -1.74006 D17 0.54201 0.00000 0.00000 0.01095 0.01095 0.55296 D18 2.71635 0.00000 0.00000 0.01166 0.01165 2.72800 D19 -1.56730 0.00000 0.00000 0.01186 0.01186 -1.55545 D20 -3.01404 0.00002 0.00000 0.01099 0.01099 -3.00305 D21 -0.83970 0.00002 0.00000 0.01170 0.01169 -0.82801 D22 1.15984 0.00002 0.00000 0.01189 0.01190 1.17173 D23 -1.22193 0.00000 0.00000 0.01008 0.01008 -1.21185 D24 0.95240 0.00001 0.00000 0.01079 0.01079 0.96319 D25 2.95194 0.00000 0.00000 0.01098 0.01099 2.96293 D26 -1.00075 -0.00001 0.00000 0.00664 0.00663 -0.99412 D27 3.03618 -0.00001 0.00000 0.00603 0.00603 3.04220 D28 0.99830 0.00001 0.00000 0.00618 0.00618 1.00448 D29 1.12365 -0.00001 0.00000 0.00553 0.00551 1.12916 D30 -1.12261 0.00000 0.00000 0.00492 0.00491 -1.11770 D31 3.12270 0.00001 0.00000 0.00507 0.00506 3.12776 D32 -3.11495 0.00000 0.00000 0.00640 0.00639 -3.10855 D33 0.92198 0.00000 0.00000 0.00579 0.00579 0.92777 D34 -1.11589 0.00002 0.00000 0.00594 0.00594 -1.10995 D35 0.01190 0.00000 0.00000 -0.01503 -0.01503 -0.00312 D36 2.18043 -0.00001 0.00000 -0.01611 -0.01611 2.16432 D37 -2.08410 -0.00001 0.00000 -0.01631 -0.01631 -2.10041 D38 -2.15439 -0.00001 0.00000 -0.01621 -0.01621 -2.17059 D39 0.01414 -0.00002 0.00000 -0.01729 -0.01729 -0.00315 D40 2.03280 -0.00002 0.00000 -0.01750 -0.01749 2.01531 D41 2.11038 -0.00001 0.00000 -0.01638 -0.01638 2.09400 D42 -2.00427 -0.00002 0.00000 -0.01746 -0.01747 -2.02174 D43 0.01439 -0.00001 0.00000 -0.01767 -0.01767 -0.00328 D44 -0.55914 0.00001 0.00000 0.01073 0.01073 -0.54841 D45 2.99641 0.00002 0.00000 0.01082 0.01082 3.00722 D46 1.20516 -0.00001 0.00000 0.01021 0.01020 1.21536 D47 -2.73485 0.00001 0.00000 0.01134 0.01134 -2.72350 D48 0.82070 0.00002 0.00000 0.01142 0.01143 0.83213 D49 -0.97054 0.00000 0.00000 0.01081 0.01081 -0.95973 D50 1.54851 0.00001 0.00000 0.01155 0.01155 1.56006 D51 -1.17912 0.00002 0.00000 0.01163 0.01163 -1.16749 D52 -2.97037 0.00000 0.00000 0.01102 0.01102 -2.95935 D53 0.99203 0.00000 0.00000 0.00647 0.00648 0.99851 D54 -3.04394 -0.00001 0.00000 0.00558 0.00558 -3.03836 D55 -1.00593 0.00001 0.00000 0.00540 0.00540 -1.00053 D56 -1.13058 -0.00001 0.00000 0.00540 0.00542 -1.12516 D57 1.11664 -0.00001 0.00000 0.00451 0.00452 1.12116 D58 -3.12854 0.00000 0.00000 0.00433 0.00434 -3.12420 D59 3.10639 0.00000 0.00000 0.00637 0.00638 3.11277 D60 -0.92957 0.00000 0.00000 0.00548 0.00548 -0.92409 D61 1.10843 0.00001 0.00000 0.00530 0.00530 1.11373 D62 2.37000 0.00003 0.00000 -0.00213 -0.00213 2.36787 D63 -1.78924 0.00001 0.00000 -0.00236 -0.00236 -1.79160 D64 0.29520 0.00005 0.00000 -0.00208 -0.00208 0.29312 D65 -2.37048 0.00002 0.00000 0.00108 0.00108 -2.36939 D66 1.78924 0.00004 0.00000 0.00123 0.00123 1.79048 D67 -0.29523 -0.00002 0.00000 0.00109 0.00109 -0.29414 D68 0.00510 0.00000 0.00000 -0.00758 -0.00758 -0.00249 D69 1.77880 -0.00002 0.00000 -0.00851 -0.00852 1.77028 D70 -1.91655 0.00005 0.00000 -0.00516 -0.00516 -1.92171 D71 -1.76597 -0.00004 0.00000 -0.00780 -0.00779 -1.77376 D72 0.00774 -0.00005 0.00000 -0.00872 -0.00872 -0.00099 D73 2.59557 0.00001 0.00000 -0.00537 -0.00537 2.59020 D74 1.92145 -0.00001 0.00000 -0.00398 -0.00398 1.91747 D75 -2.58803 -0.00003 0.00000 -0.00491 -0.00491 -2.59294 D76 -0.00020 0.00004 0.00000 -0.00155 -0.00155 -0.00175 D77 2.15531 0.00001 0.00000 0.00244 0.00243 2.15774 D78 0.18345 -0.00001 0.00000 0.00024 0.00024 0.18369 D79 -2.47875 0.00002 0.00000 0.00380 0.00380 -2.47495 D80 -2.15919 -0.00002 0.00000 0.00389 0.00390 -2.15529 D81 -0.18323 -0.00005 0.00000 0.00220 0.00220 -0.18102 D82 2.47166 0.00001 0.00000 0.00541 0.00541 2.47707 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.029859 0.001800 NO RMS Displacement 0.006493 0.001200 NO Predicted change in Energy=-2.350405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785626 -0.707053 1.528802 2 6 0 0.783645 0.704406 1.529752 3 6 0 1.106163 1.366227 0.359214 4 6 0 2.115749 0.780272 -0.605971 5 6 0 2.115483 -0.777364 -0.608889 6 6 0 1.108742 -1.366572 0.357217 7 1 0 0.319810 -1.247857 2.348750 8 1 0 0.315994 1.242911 2.350164 9 1 0 0.967350 2.445000 0.306998 10 1 0 1.946723 1.175128 -1.616816 11 1 0 1.943136 -1.168460 -1.620661 12 1 0 0.972527 -2.445633 0.303974 13 1 0 3.113071 -1.139026 -0.323891 14 1 0 3.112501 1.140535 -0.316353 15 6 0 -2.578517 0.000804 0.174052 16 6 0 -0.716838 -0.692365 -0.872152 17 6 0 -0.716130 0.691003 -0.873123 18 1 0 -2.871271 0.001787 1.227772 19 1 0 -0.388362 -1.347558 -1.667276 20 1 0 -0.386236 1.344859 -1.668743 21 1 0 -3.470938 -0.000140 -0.476621 22 8 0 -1.782325 1.144615 -0.099984 23 8 0 -1.781729 -1.144066 -0.096814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411461 0.000000 3 C 2.401910 1.382818 0.000000 4 C 2.922092 2.518248 1.514658 0.000000 5 C 2.518569 2.922880 2.559479 1.557639 0.000000 6 C 1.382744 2.401974 2.732801 2.559441 1.514614 7 H 1.087091 2.167310 3.377875 4.008626 3.491910 8 H 2.167383 1.087088 2.145567 3.491689 4.009447 9 H 3.385449 2.135074 1.088920 2.218930 3.541283 10 H 3.845214 3.387510 2.155866 1.098312 2.203774 11 H 3.387011 3.844107 3.323412 2.203849 1.098336 12 H 2.134899 3.385403 3.814602 3.541387 2.218736 13 H 3.006006 3.501494 3.281860 2.181267 1.098729 14 H 3.497503 3.003646 2.129019 1.098719 2.181274 15 C 3.695114 3.692846 3.933895 4.822047 4.822051 16 C 2.832348 3.157778 3.012872 3.203602 2.845800 17 C 3.158967 2.832545 2.301159 2.845852 3.200617 18 H 3.737107 3.734069 4.293724 5.370197 5.371044 19 H 3.464594 3.975569 3.702012 3.453202 2.777507 20 H 3.975916 3.465426 2.518000 2.776360 3.447568 21 H 4.758128 4.756406 4.849271 5.642415 5.641779 22 O 3.560336 3.071485 2.933144 3.947626 4.375602 23 O 3.070004 3.555800 3.853499 4.376375 3.947779 6 7 8 9 10 6 C 0.000000 7 H 2.145393 0.000000 8 H 3.377823 2.490771 0.000000 9 H 3.814524 4.269104 2.458416 0.000000 10 H 3.325547 4.923761 4.289616 2.504558 0.000000 11 H 2.155798 4.289256 4.922373 4.210121 2.343594 12 H 1.088926 2.458010 4.268874 4.890636 4.212885 13 H 2.129089 3.867449 4.543988 4.224616 2.896089 14 H 3.279380 4.539418 3.865391 2.586865 1.746837 15 C 3.936896 3.832593 3.828379 4.308704 5.006400 16 C 2.301880 3.428910 3.898122 3.750992 3.337157 17 C 3.012890 3.900361 3.429207 2.702461 2.806821 18 H 4.297764 3.605718 3.599835 4.642426 5.716771 19 H 2.517986 4.079205 4.831819 4.485444 3.437894 20 H 3.700181 4.833315 4.081071 2.635538 2.339702 21 H 4.851381 4.889713 4.886384 5.127491 5.659713 22 O 3.856600 4.017361 3.227356 3.068769 4.025855 23 O 2.934362 3.226148 4.010712 4.538931 4.646550 11 12 13 14 15 11 H 0.000000 12 H 2.505488 0.000000 13 H 1.746776 2.585220 0.000000 14 H 2.898291 4.221954 2.279573 0.000000 15 C 5.003351 4.314145 5.825919 5.824703 0.000000 16 C 2.803997 2.703919 3.894651 4.281621 2.245189 17 C 3.329882 3.751746 4.279420 3.894931 2.245314 18 H 5.715029 4.649521 6.286609 6.283836 1.093632 19 H 2.338831 2.635074 3.756089 4.502404 3.163123 20 H 3.427107 4.483936 4.497051 3.756577 3.163617 21 H 5.655616 5.131680 6.683529 6.683450 1.104442 22 O 4.641318 4.543376 5.406482 4.899608 1.420324 23 O 4.024590 3.072562 4.900067 5.405654 1.420904 16 17 18 19 20 16 C 0.000000 17 C 1.383368 0.000000 18 H 3.087573 3.087622 0.000000 19 H 1.081387 2.212203 4.045599 0.000000 20 H 2.212270 1.081374 4.045867 2.692418 0.000000 21 H 2.867173 2.867728 1.806809 3.568679 3.570093 22 O 2.259646 1.392939 2.062715 3.257370 2.109542 23 O 1.392543 2.259565 2.062670 2.109320 3.257777 21 22 23 21 H 0.000000 22 O 2.074544 0.000000 23 O 2.075149 2.288683 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 0.815676 -0.708669 1.465679 2 6 0 0.813486 0.702789 1.468349 3 6 0 1.101577 1.366047 0.289674 4 6 0 2.082650 0.781428 -0.705268 5 6 0 2.082560 -0.776203 -0.710012 6 6 0 1.104557 -1.366748 0.284383 7 1 0 0.374091 -1.250528 2.298241 8 1 0 0.369899 1.240236 2.302700 9 1 0 0.961117 2.444852 0.242804 10 1 0 1.884114 1.177435 -1.710281 11 1 0 1.880810 -1.166148 -1.716780 12 1 0 0.967026 -2.445773 0.233869 13 1 0 3.088105 -1.137997 -0.454689 14 1 0 3.087373 1.141552 -0.444452 15 6 0 -2.586708 0.000096 0.210568 16 6 0 -0.756255 -0.691469 -0.890363 17 6 0 -0.755807 0.691899 -0.889724 18 1 0 -2.848571 -0.000216 1.272387 19 1 0 -0.451025 -1.345663 -1.695511 20 1 0 -0.449395 1.346755 -1.693867 21 1 0 -3.497747 -0.000266 -0.413771 22 8 0 -1.799049 1.144388 -0.085250 23 8 0 -1.797977 -1.144295 -0.084796 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527303 0.9986660 0.9271804 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0743985519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001095 -0.000082 -0.000108 Ang= -0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585679 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0093 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 -0.000035496 0.000002922 0.000016764 2 6 0.000020555 0.000025309 -0.000044225 3 6 -0.000021555 -0.000020762 0.000021813 4 6 -0.000017837 0.000016319 -0.000001515 5 6 0.000005734 -0.000007027 -0.000003765 6 6 0.000017652 -0.000021398 0.000017396 7 1 -0.000008226 0.000000668 -0.000006664 8 1 -0.000006815 -0.000002628 -0.000002762 9 1 0.000012051 0.000000784 0.000017946 10 1 -0.000000914 -0.000004575 -0.000000927 11 1 -0.000004926 -0.000003755 -0.000000544 12 1 -0.000003474 -0.000002592 0.000003009 13 1 -0.000004106 -0.000001794 -0.000007734 14 1 0.000000150 0.000008771 -0.000000451 15 6 -0.000031677 -0.000177810 -0.000049514 16 6 0.000060567 0.000038423 -0.000101444 17 6 -0.000144643 -0.000037884 0.000006700 18 1 -0.000007491 0.000020200 0.000003181 19 1 0.000035007 0.000005032 0.000006281 20 1 -0.000021281 -0.000014045 -0.000016524 21 1 -0.000026810 -0.000028142 0.000001431 22 8 0.000237730 0.000075272 0.000058651 23 8 -0.000054194 0.000128714 0.000082895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237730 RMS 0.000050746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119553 RMS 0.000021416 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00058 0.00308 0.00323 0.00540 Eigenvalues --- 0.01346 0.01444 0.01498 0.01603 0.02303 Eigenvalues --- 0.02404 0.02532 0.02834 0.03215 0.03540 Eigenvalues --- 0.03627 0.04080 0.04363 0.04647 0.05188 Eigenvalues --- 0.05190 0.05475 0.07192 0.07203 0.07505 Eigenvalues --- 0.07543 0.07950 0.08525 0.09194 0.09493 Eigenvalues --- 0.09561 0.10151 0.10659 0.10972 0.11803 Eigenvalues --- 0.11868 0.12654 0.14570 0.18602 0.18982 Eigenvalues --- 0.23138 0.25515 0.25832 0.25894 0.28659 Eigenvalues --- 0.29253 0.29886 0.30412 0.31511 0.31912 Eigenvalues --- 0.31978 0.32751 0.33973 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37338 0.38791 0.39097 Eigenvalues --- 0.41571 0.41598 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56269 -0.56079 -0.17469 0.17431 0.15708 D82 R21 D5 D11 D17 1 -0.15667 0.12380 0.11769 -0.11745 0.11201 RFO step: Lambda0=1.097692601D-08 Lambda=-1.52206126D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00169011 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66728 0.00000 0.00000 -0.00002 -0.00002 2.66726 R2 2.61301 0.00001 0.00000 -0.00001 -0.00001 2.61300 R3 2.05430 0.00000 0.00000 -0.00001 -0.00001 2.05429 R4 2.61315 -0.00004 0.00000 -0.00004 -0.00004 2.61311 R5 2.05430 0.00000 0.00000 -0.00002 -0.00002 2.05428 R6 2.86229 -0.00001 0.00000 -0.00005 -0.00005 2.86224 R7 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R8 4.34856 -0.00001 0.00000 -0.00117 -0.00117 4.34739 R9 2.94351 0.00002 0.00000 0.00004 0.00004 2.94355 R10 2.07551 0.00000 0.00000 0.00001 0.00001 2.07552 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07628 R12 2.86221 0.00000 0.00000 0.00002 0.00002 2.86223 R13 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R14 2.07630 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34992 -0.00002 0.00000 0.00006 0.00006 4.34998 R17 2.06667 0.00000 0.00000 -0.00007 -0.00007 2.06660 R18 2.08709 0.00002 0.00000 0.00012 0.00012 2.08721 R19 2.68402 0.00012 0.00000 0.00068 0.00068 2.68471 R20 2.68512 -0.00011 0.00000 -0.00088 -0.00088 2.68424 R21 2.61419 -0.00006 0.00000 0.00001 0.00001 2.61420 R22 2.04352 0.00000 0.00000 -0.00002 -0.00002 2.04351 R23 2.63152 0.00004 0.00000 0.00057 0.00057 2.63209 R24 2.04350 0.00000 0.00000 0.00007 0.00007 2.04357 R25 2.63227 -0.00009 0.00000 -0.00017 -0.00018 2.63210 A1 2.06902 -0.00001 0.00000 -0.00004 -0.00004 2.06897 A2 2.09021 0.00001 0.00000 0.00005 0.00005 2.09026 A3 2.09662 0.00000 0.00000 0.00004 0.00004 2.09666 A4 2.06884 0.00001 0.00000 0.00005 0.00005 2.06889 A5 2.09033 -0.00001 0.00000 -0.00010 -0.00010 2.09023 A6 2.09680 -0.00001 0.00000 -0.00010 -0.00010 2.09670 A7 2.10565 0.00001 0.00000 0.00025 0.00025 2.10590 A8 2.07716 -0.00001 0.00000 -0.00024 -0.00024 2.07692 A9 1.69934 -0.00001 0.00000 -0.00037 -0.00037 1.69897 A10 2.02380 0.00000 0.00000 -0.00012 -0.00012 2.02368 A11 1.64393 0.00000 0.00000 0.00018 0.00018 1.64411 A12 1.73561 0.00001 0.00000 0.00048 0.00048 1.73609 A13 1.96919 0.00000 0.00000 -0.00004 -0.00004 1.96915 A14 1.92285 0.00000 0.00000 -0.00005 -0.00005 1.92280 A15 1.88585 0.00000 0.00000 0.00008 0.00008 1.88593 A16 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A17 1.90556 0.00000 0.00000 0.00005 0.00005 1.90560 A18 1.83831 0.00000 0.00000 -0.00003 -0.00003 1.83828 A19 1.96918 -0.00001 0.00000 0.00003 0.00003 1.96921 A20 1.93674 0.00000 0.00000 -0.00004 -0.00004 1.93670 A21 1.90554 0.00001 0.00000 0.00004 0.00004 1.90558 A22 1.92278 0.00000 0.00000 -0.00005 -0.00004 1.92274 A23 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A24 1.83818 0.00000 0.00000 0.00003 0.00003 1.83821 A25 2.10624 0.00001 0.00000 -0.00009 -0.00009 2.10615 A26 2.07698 0.00000 0.00000 0.00010 0.00010 2.07707 A27 1.69863 -0.00002 0.00000 -0.00024 -0.00024 1.69839 A28 2.02356 0.00000 0.00000 0.00014 0.00014 2.02370 A29 1.64341 0.00000 0.00000 0.00013 0.00013 1.64354 A30 1.73647 0.00001 0.00000 -0.00023 -0.00023 1.73624 A31 1.92980 -0.00001 0.00000 0.00015 0.00014 1.92994 A32 1.91265 -0.00002 0.00000 -0.00053 -0.00053 1.91212 A33 1.91188 0.00001 0.00000 0.00051 0.00051 1.91239 A34 1.91769 0.00005 0.00000 0.00026 0.00026 1.91795 A35 1.91783 0.00000 0.00000 0.00000 0.00000 1.91784 A36 1.87313 -0.00004 0.00000 -0.00040 -0.00040 1.87273 A37 1.86802 0.00002 0.00000 0.00006 0.00006 1.86807 A38 1.54512 0.00000 0.00000 0.00019 0.00019 1.54532 A39 1.78658 -0.00004 0.00000 -0.00102 -0.00101 1.78556 A40 2.22083 0.00001 0.00000 0.00041 0.00041 2.22124 A41 1.90197 -0.00002 0.00000 -0.00037 -0.00037 1.90160 A42 2.03213 0.00002 0.00000 0.00033 0.00033 2.03246 A43 1.86864 -0.00001 0.00000 0.00002 0.00002 1.86866 A44 1.54580 0.00002 0.00000 0.00045 0.00045 1.54626 A45 1.78580 -0.00006 0.00000 -0.00068 -0.00068 1.78512 A46 2.22097 -0.00002 0.00000 -0.00034 -0.00034 2.22063 A47 1.90167 0.00003 0.00000 0.00000 -0.00001 1.90166 A48 2.03194 0.00000 0.00000 0.00043 0.00043 2.03237 A49 1.84826 -0.00001 0.00000 -0.00074 -0.00075 1.84751 A50 1.84793 0.00003 0.00000 -0.00027 -0.00028 1.84765 D1 -0.00103 0.00001 0.00000 0.00122 0.00122 0.00018 D2 2.89248 0.00000 0.00000 0.00056 0.00056 2.89304 D3 -2.89395 0.00001 0.00000 0.00095 0.00095 -2.89299 D4 -0.00043 0.00000 0.00000 0.00030 0.00030 -0.00014 D5 0.58113 -0.00001 0.00000 -0.00047 -0.00047 0.58066 D6 -2.98691 0.00000 0.00000 -0.00006 -0.00006 -2.98697 D7 -1.15167 0.00000 0.00000 -0.00045 -0.00045 -1.15213 D8 -2.81008 -0.00001 0.00000 -0.00021 -0.00021 -2.81029 D9 -0.09494 0.00000 0.00000 0.00021 0.00021 -0.09473 D10 1.74030 0.00000 0.00000 -0.00019 -0.00019 1.74011 D11 -0.58122 0.00000 0.00000 -0.00019 -0.00019 -0.58141 D12 2.98720 0.00000 0.00000 0.00013 0.00013 2.98734 D13 1.15250 0.00000 0.00000 -0.00014 -0.00015 1.15236 D14 2.80939 0.00001 0.00000 0.00047 0.00047 2.80987 D15 0.09464 0.00001 0.00000 0.00079 0.00079 0.09543 D16 -1.74006 0.00001 0.00000 0.00051 0.00051 -1.73955 D17 0.55296 -0.00001 0.00000 -0.00167 -0.00167 0.55129 D18 2.72800 -0.00001 0.00000 -0.00174 -0.00174 2.72626 D19 -1.55545 -0.00001 0.00000 -0.00176 -0.00176 -1.55720 D20 -3.00305 -0.00001 0.00000 -0.00201 -0.00201 -3.00506 D21 -0.82801 -0.00001 0.00000 -0.00208 -0.00208 -0.83009 D22 1.17173 -0.00001 0.00000 -0.00210 -0.00210 1.16963 D23 -1.21185 0.00000 0.00000 -0.00139 -0.00139 -1.21324 D24 0.96319 0.00000 0.00000 -0.00147 -0.00147 0.96172 D25 2.96293 0.00000 0.00000 -0.00148 -0.00148 2.96145 D26 -0.99412 -0.00002 0.00000 -0.00201 -0.00201 -0.99613 D27 3.04220 0.00000 0.00000 -0.00182 -0.00182 3.04038 D28 1.00448 -0.00001 0.00000 -0.00230 -0.00230 1.00218 D29 1.12916 -0.00001 0.00000 -0.00178 -0.00178 1.12738 D30 -1.11770 0.00000 0.00000 -0.00159 -0.00159 -1.11929 D31 3.12776 0.00000 0.00000 -0.00208 -0.00208 3.12568 D32 -3.10855 0.00000 0.00000 -0.00178 -0.00178 -3.11033 D33 0.92777 0.00001 0.00000 -0.00159 -0.00159 0.92618 D34 -1.10995 0.00001 0.00000 -0.00207 -0.00207 -1.11203 D35 -0.00312 0.00000 0.00000 0.00225 0.00225 -0.00087 D36 2.16432 0.00000 0.00000 0.00218 0.00218 2.16650 D37 -2.10041 0.00000 0.00000 0.00222 0.00222 -2.09819 D38 -2.17059 0.00000 0.00000 0.00235 0.00235 -2.16825 D39 -0.00315 0.00000 0.00000 0.00228 0.00228 -0.00087 D40 2.01531 0.00000 0.00000 0.00231 0.00231 2.01762 D41 2.09400 0.00000 0.00000 0.00236 0.00236 2.09636 D42 -2.02174 0.00000 0.00000 0.00229 0.00229 -2.01945 D43 -0.00328 0.00000 0.00000 0.00232 0.00232 -0.00096 D44 -0.54841 0.00001 0.00000 -0.00139 -0.00139 -0.54980 D45 3.00722 0.00000 0.00000 -0.00179 -0.00179 3.00543 D46 1.21536 -0.00001 0.00000 -0.00162 -0.00162 1.21374 D47 -2.72350 0.00001 0.00000 -0.00133 -0.00133 -2.72483 D48 0.83213 0.00000 0.00000 -0.00172 -0.00172 0.83041 D49 -0.95973 -0.00001 0.00000 -0.00155 -0.00155 -0.96128 D50 1.56006 0.00001 0.00000 -0.00133 -0.00133 1.55873 D51 -1.16749 0.00000 0.00000 -0.00172 -0.00172 -1.16922 D52 -2.95935 -0.00001 0.00000 -0.00155 -0.00155 -2.96091 D53 0.99851 -0.00001 0.00000 -0.00177 -0.00177 0.99673 D54 -3.03836 0.00000 0.00000 -0.00125 -0.00125 -3.03960 D55 -1.00053 0.00002 0.00000 -0.00094 -0.00094 -1.00148 D56 -1.12516 -0.00001 0.00000 -0.00167 -0.00167 -1.12682 D57 1.12116 0.00000 0.00000 -0.00114 -0.00114 1.12002 D58 -3.12420 0.00002 0.00000 -0.00084 -0.00084 -3.12503 D59 3.11277 -0.00002 0.00000 -0.00180 -0.00180 3.11097 D60 -0.92409 -0.00001 0.00000 -0.00127 -0.00127 -0.92536 D61 1.11373 0.00002 0.00000 -0.00097 -0.00097 1.11276 D62 2.36787 0.00002 0.00000 0.00557 0.00557 2.37344 D63 -1.79160 0.00002 0.00000 0.00557 0.00557 -1.78602 D64 0.29312 0.00003 0.00000 0.00548 0.00548 0.29860 D65 -2.36939 0.00001 0.00000 -0.00397 -0.00397 -2.37337 D66 1.79048 0.00002 0.00000 -0.00448 -0.00448 1.78600 D67 -0.29414 -0.00002 0.00000 -0.00456 -0.00456 -0.29870 D68 -0.00249 0.00001 0.00000 0.00214 0.00214 -0.00035 D69 1.77028 0.00003 0.00000 0.00261 0.00261 1.77289 D70 -1.92171 0.00006 0.00000 0.00291 0.00291 -1.91880 D71 -1.77376 -0.00001 0.00000 0.00164 0.00164 -1.77212 D72 -0.00099 0.00001 0.00000 0.00211 0.00211 0.00112 D73 2.59020 0.00004 0.00000 0.00241 0.00241 2.59262 D74 1.91747 -0.00003 0.00000 0.00084 0.00084 1.91831 D75 -2.59294 -0.00001 0.00000 0.00130 0.00130 -2.59164 D76 -0.00175 0.00002 0.00000 0.00161 0.00161 -0.00014 D77 2.15774 0.00001 0.00000 0.00134 0.00134 2.15908 D78 0.18369 0.00001 0.00000 0.00189 0.00189 0.18559 D79 -2.47495 0.00000 0.00000 0.00113 0.00113 -2.47382 D80 -2.15529 -0.00001 0.00000 -0.00401 -0.00401 -2.15930 D81 -0.18102 -0.00003 0.00000 -0.00430 -0.00430 -0.18533 D82 2.47707 -0.00001 0.00000 -0.00429 -0.00429 2.47278 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.009019 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-7.555517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785341 -0.706702 1.528811 2 6 0 0.784583 0.704750 1.529619 3 6 0 1.106862 1.366229 0.358844 4 6 0 2.115406 0.779788 -0.607097 5 6 0 2.115849 -0.777871 -0.608380 6 6 0 1.108517 -1.366567 0.357443 7 1 0 0.318852 -1.247068 2.348657 8 1 0 0.317399 1.243646 2.350027 9 1 0 0.968961 2.445141 0.306959 10 1 0 1.944726 1.173502 -1.618116 11 1 0 1.944512 -1.170063 -1.619887 12 1 0 0.971491 -2.445518 0.304112 13 1 0 3.113338 -1.138824 -0.322151 14 1 0 3.112401 1.140862 -0.319322 15 6 0 -2.578747 -0.000371 0.173736 16 6 0 -0.716566 -0.691398 -0.872197 17 6 0 -0.716472 0.691974 -0.871323 18 1 0 -2.875143 -0.000815 1.226401 19 1 0 -0.387790 -1.345736 -1.667889 20 1 0 -0.388334 1.346764 -1.666950 21 1 0 -3.468861 -0.000092 -0.480193 22 8 0 -1.781040 1.144042 -0.095211 23 8 0 -1.781109 -1.144219 -0.096492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411452 0.000000 3 C 2.401924 1.382799 0.000000 4 C 2.922469 2.518388 1.514634 0.000000 5 C 2.518511 2.922580 2.559441 1.557659 0.000000 6 C 1.382739 2.401933 2.732796 2.559492 1.514626 7 H 1.087086 2.167330 3.377815 4.009019 3.491906 8 H 2.167307 1.087078 2.145481 3.491787 4.009129 9 H 3.385373 2.134913 1.088926 2.218836 3.541327 10 H 3.844801 3.387315 2.155813 1.098318 2.203794 11 H 3.387135 3.844444 3.324125 2.203829 1.098325 12 H 2.134952 3.385408 3.814542 3.541389 2.218838 13 H 3.005388 3.500131 3.281004 2.181315 1.098726 14 H 3.499184 3.004582 2.129058 1.098722 2.181331 15 C 3.694891 3.694266 3.935170 4.822179 4.822389 16 C 2.832101 3.157752 3.012338 3.202301 2.845988 17 C 3.157907 2.831581 2.300538 2.845533 3.201815 18 H 3.740170 3.739433 4.298584 5.373698 5.374033 19 H 3.464606 3.975301 3.700863 3.450959 2.777272 20 H 3.975817 3.464963 2.517901 2.777311 3.450445 21 H 4.757481 4.756883 4.848510 5.639889 5.640067 22 O 3.556545 3.068464 2.931810 3.946770 4.375252 23 O 3.069152 3.556079 3.853577 4.375539 3.947470 6 7 8 9 10 6 C 0.000000 7 H 2.145410 0.000000 8 H 3.377791 2.490715 0.000000 9 H 3.814596 4.268909 2.458099 0.000000 10 H 3.324760 4.923202 4.289437 2.505014 0.000000 11 H 2.155768 4.289294 4.922774 4.211191 2.343566 12 H 1.088924 2.458126 4.268903 4.890660 4.211823 13 H 2.129090 3.867051 4.542463 4.223616 2.896901 14 H 3.280360 4.541391 3.866267 2.586060 1.746825 15 C 3.936515 3.831529 3.830336 4.310975 5.005049 16 C 2.301910 3.428521 3.898231 3.750905 3.334176 17 C 3.012978 3.898724 3.427875 2.702338 2.805627 18 H 4.299989 3.607521 3.606042 4.648141 5.718517 19 H 2.518201 4.079427 4.831754 4.484590 3.433609 20 H 3.701471 4.832512 4.079803 2.635336 2.339994 21 H 4.849873 4.889183 4.888025 5.127674 5.655008 22 O 3.854554 4.012411 3.223749 3.068731 4.025101 23 O 2.933501 3.224774 4.011370 4.539732 4.644246 11 12 13 14 15 11 H 0.000000 12 H 2.505060 0.000000 13 H 1.746783 2.585955 0.000000 14 H 2.897552 4.223065 2.279687 0.000000 15 C 5.004511 4.312763 5.825960 5.825348 0.000000 16 C 2.805263 2.703733 3.894985 4.280635 2.244819 17 C 3.332921 3.751629 4.280287 3.894416 2.244896 18 H 5.718179 4.650138 6.289275 6.288352 1.093597 19 H 2.339402 2.635518 3.756558 4.500349 3.162575 20 H 3.432026 4.485042 4.499815 3.756813 3.162405 21 H 5.654409 5.129519 6.681844 6.681367 1.104503 22 O 4.643216 4.541016 5.405360 4.898571 1.420686 23 O 4.025127 3.070939 4.899649 5.405339 1.420436 16 17 18 19 20 16 C 0.000000 17 C 1.383372 0.000000 18 H 3.088765 3.088732 0.000000 19 H 1.081378 2.212422 4.046313 0.000000 20 H 2.212120 1.081409 4.046192 2.692500 0.000000 21 H 2.864733 2.864888 1.806921 3.565722 3.565397 22 O 2.259569 1.392846 2.062624 3.257830 2.109760 23 O 1.392844 2.259518 2.062603 2.109795 3.257477 21 22 23 21 H 0.000000 22 O 2.075088 0.000000 23 O 2.074792 2.288262 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 0.814352 -0.706311 1.466637 2 6 0 0.813673 0.705141 1.467067 3 6 0 1.102190 1.366275 0.287324 4 6 0 2.082527 0.779514 -0.707043 5 6 0 2.082872 -0.778145 -0.707897 6 6 0 1.103697 -1.366521 0.286649 7 1 0 0.371602 -1.246424 2.299706 8 1 0 0.370286 1.244290 2.300413 9 1 0 0.962897 2.445179 0.239120 10 1 0 1.882871 1.172952 -1.712849 11 1 0 1.882515 -1.170614 -1.713950 12 1 0 0.965153 -2.445481 0.237585 13 1 0 3.088164 -1.139064 -0.450357 14 1 0 3.087397 1.140622 -0.448147 15 6 0 -2.587270 -0.000203 0.208625 16 6 0 -0.755952 -0.691613 -0.890210 17 6 0 -0.755778 0.691759 -0.889730 18 1 0 -2.853284 -0.000337 1.269375 19 1 0 -0.450211 -1.346190 -1.694839 20 1 0 -0.450621 1.346310 -1.694646 21 1 0 -3.495814 -0.000066 -0.419447 22 8 0 -1.797579 1.144096 -0.083466 23 8 0 -1.797774 -1.144165 -0.084096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531815 0.9988989 0.9273299 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1177687014 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000628 0.000092 0.000108 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586428 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0093 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 -0.000000665 -0.000000018 -0.000002608 2 6 -0.000010181 0.000002749 -0.000007831 3 6 0.000013235 0.000004328 0.000021319 4 6 -0.000003008 -0.000002430 -0.000002332 5 6 -0.000000242 -0.000007144 -0.000000996 6 6 -0.000008753 0.000001830 -0.000004042 7 1 -0.000001539 0.000002452 -0.000001805 8 1 -0.000000026 0.000000716 0.000000178 9 1 -0.000001002 0.000000380 -0.000001319 10 1 -0.000002192 -0.000000049 -0.000001107 11 1 -0.000001338 0.000000703 -0.000001437 12 1 0.000005226 -0.000001299 0.000008361 13 1 -0.000001157 -0.000002481 -0.000002497 14 1 -0.000000985 0.000001169 -0.000002702 15 6 0.000013958 0.000096040 -0.000036817 16 6 -0.000057906 0.000010217 0.000020616 17 6 -0.000018351 -0.000005240 -0.000030650 18 1 0.000003091 -0.000010707 0.000000112 19 1 -0.000011338 0.000010559 -0.000010067 20 1 0.000012136 0.000002422 0.000006223 21 1 -0.000006586 0.000014366 0.000003476 22 8 -0.000024246 -0.000060231 0.000025313 23 8 0.000101866 -0.000058333 0.000020613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101866 RMS 0.000023183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065969 RMS 0.000010202 Search for a saddle point. Step number 11 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 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00025 0.00195 0.00366 0.00545 Eigenvalues --- 0.01346 0.01444 0.01497 0.01603 0.02304 Eigenvalues --- 0.02420 0.02538 0.02830 0.03214 0.03536 Eigenvalues --- 0.03628 0.04080 0.04362 0.04651 0.05184 Eigenvalues --- 0.05191 0.05474 0.07138 0.07206 0.07506 Eigenvalues --- 0.07525 0.07952 0.08525 0.09183 0.09526 Eigenvalues --- 0.09582 0.10147 0.10659 0.10982 0.11803 Eigenvalues --- 0.11868 0.12660 0.14570 0.18602 0.18973 Eigenvalues --- 0.23146 0.25513 0.25829 0.25894 0.28659 Eigenvalues --- 0.29255 0.29886 0.30412 0.31511 0.31912 Eigenvalues --- 0.31968 0.32752 0.33973 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37328 0.38791 0.39095 Eigenvalues --- 0.41570 0.41595 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56414 -0.55892 -0.17618 0.17378 0.15562 D82 R21 D5 D11 D71 1 -0.15335 0.12365 0.11825 -0.11704 -0.11261 RFO step: Lambda0=2.745290485D-09 Lambda=-6.41295902D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306115 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00000 0.00000 -0.00003 -0.00003 2.66723 R2 2.61300 0.00000 0.00000 0.00013 0.00013 2.61313 R3 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R4 2.61311 -0.00001 0.00000 -0.00014 -0.00014 2.61297 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 -0.00002 -0.00002 2.86223 R7 2.05777 0.00000 0.00000 0.00001 0.00001 2.05779 R8 4.34739 0.00000 0.00000 0.00299 0.00299 4.35037 R9 2.94355 0.00000 0.00000 0.00000 0.00000 2.94354 R10 2.07552 0.00000 0.00000 0.00006 0.00006 2.07558 R11 2.07628 0.00000 0.00000 0.00000 0.00000 2.07628 R12 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R13 2.07553 0.00000 0.00000 -0.00007 -0.00007 2.07547 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R16 4.34998 -0.00001 0.00000 -0.00392 -0.00392 4.34606 R17 2.06660 0.00000 0.00000 -0.00010 -0.00010 2.06650 R18 2.08721 0.00000 0.00000 0.00008 0.00008 2.08729 R19 2.68471 -0.00007 0.00000 -0.00096 -0.00096 2.68375 R20 2.68424 0.00005 0.00000 0.00067 0.00067 2.68491 R21 2.61420 -0.00001 0.00000 0.00010 0.00010 2.61430 R22 2.04351 0.00000 0.00000 0.00011 0.00011 2.04362 R23 2.63209 -0.00005 0.00000 0.00017 0.00017 2.63226 R24 2.04357 0.00000 0.00000 -0.00005 -0.00005 2.04352 R25 2.63210 -0.00001 0.00000 0.00009 0.00009 2.63219 A1 2.06897 0.00000 0.00000 -0.00019 -0.00019 2.06879 A2 2.09026 0.00000 0.00000 -0.00006 -0.00006 2.09020 A3 2.09666 0.00000 0.00000 0.00017 0.00017 2.09684 A4 2.06889 0.00000 0.00000 0.00020 0.00020 2.06909 A5 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A6 2.09670 0.00000 0.00000 -0.00020 -0.00020 2.09651 A7 2.10590 0.00000 0.00000 0.00093 0.00092 2.10682 A8 2.07692 0.00000 0.00000 0.00010 0.00010 2.07702 A9 1.69897 -0.00001 0.00000 -0.00128 -0.00128 1.69769 A10 2.02368 0.00000 0.00000 -0.00016 -0.00016 2.02352 A11 1.64411 0.00000 0.00000 -0.00136 -0.00136 1.64275 A12 1.73609 0.00000 0.00000 0.00061 0.00061 1.73670 A13 1.96915 0.00000 0.00000 0.00005 0.00004 1.96919 A14 1.92280 0.00000 0.00000 -0.00037 -0.00036 1.92244 A15 1.88593 0.00000 0.00000 0.00042 0.00042 1.88635 A16 1.93666 0.00000 0.00000 0.00006 0.00006 1.93672 A17 1.90560 0.00000 0.00000 0.00006 0.00007 1.90567 A18 1.83828 0.00000 0.00000 -0.00023 -0.00024 1.83805 A19 1.96921 0.00000 0.00000 -0.00004 -0.00005 1.96917 A20 1.93670 0.00000 0.00000 -0.00011 -0.00011 1.93659 A21 1.90558 0.00000 0.00000 0.00002 0.00003 1.90560 A22 1.92274 0.00000 0.00000 0.00027 0.00028 1.92301 A23 1.88597 0.00000 0.00000 -0.00038 -0.00038 1.88560 A24 1.83821 0.00000 0.00000 0.00024 0.00024 1.83845 A25 2.10615 0.00000 0.00000 -0.00078 -0.00079 2.10537 A26 2.07707 0.00000 0.00000 -0.00019 -0.00019 2.07688 A27 1.69839 -0.00001 0.00000 0.00067 0.00067 1.69906 A28 2.02370 0.00000 0.00000 0.00014 0.00014 2.02384 A29 1.64354 0.00000 0.00000 0.00167 0.00166 1.64520 A30 1.73624 0.00000 0.00000 -0.00035 -0.00035 1.73589 A31 1.92994 0.00000 0.00000 0.00025 0.00025 1.93020 A32 1.91212 0.00000 0.00000 0.00034 0.00034 1.91245 A33 1.91239 -0.00002 0.00000 -0.00044 -0.00044 1.91195 A34 1.91795 -0.00001 0.00000 -0.00005 -0.00005 1.91790 A35 1.91784 0.00002 0.00000 0.00016 0.00016 1.91800 A36 1.87273 0.00001 0.00000 -0.00027 -0.00027 1.87245 A37 1.86807 0.00000 0.00000 0.00082 0.00081 1.86889 A38 1.54532 0.00001 0.00000 0.00209 0.00210 1.54741 A39 1.78556 -0.00003 0.00000 -0.00195 -0.00195 1.78362 A40 2.22124 -0.00001 0.00000 -0.00094 -0.00094 2.22030 A41 1.90160 0.00002 0.00000 0.00004 0.00004 1.90165 A42 2.03246 0.00000 0.00000 0.00021 0.00021 2.03267 A43 1.86866 0.00000 0.00000 -0.00077 -0.00077 1.86788 A44 1.54626 0.00000 0.00000 -0.00144 -0.00144 1.54481 A45 1.78512 -0.00001 0.00000 0.00039 0.00039 1.78551 A46 2.22063 0.00000 0.00000 0.00090 0.00090 2.22153 A47 1.90166 0.00000 0.00000 -0.00038 -0.00038 1.90128 A48 2.03237 0.00001 0.00000 0.00058 0.00058 2.03295 A49 1.84751 0.00000 0.00000 -0.00041 -0.00042 1.84709 A50 1.84765 -0.00003 0.00000 -0.00099 -0.00100 1.84665 D1 0.00018 0.00000 0.00000 0.00062 0.00062 0.00080 D2 2.89304 0.00000 0.00000 0.00068 0.00068 2.89372 D3 -2.89299 0.00000 0.00000 0.00092 0.00092 -2.89208 D4 -0.00014 0.00000 0.00000 0.00097 0.00097 0.00084 D5 0.58066 0.00000 0.00000 0.00130 0.00129 0.58195 D6 -2.98697 0.00000 0.00000 -0.00086 -0.00086 -2.98783 D7 -1.15213 0.00000 0.00000 -0.00092 -0.00092 -1.15304 D8 -2.81029 0.00000 0.00000 0.00096 0.00096 -2.80932 D9 -0.09473 0.00000 0.00000 -0.00120 -0.00120 -0.09593 D10 1.74011 0.00000 0.00000 -0.00125 -0.00125 1.73887 D11 -0.58141 0.00000 0.00000 0.00162 0.00162 -0.57979 D12 2.98734 0.00000 0.00000 -0.00062 -0.00062 2.98671 D13 1.15236 0.00000 0.00000 -0.00058 -0.00058 1.15178 D14 2.80987 0.00000 0.00000 0.00153 0.00153 2.81140 D15 0.09543 0.00000 0.00000 -0.00071 -0.00071 0.09472 D16 -1.73955 0.00000 0.00000 -0.00067 -0.00067 -1.74022 D17 0.55129 0.00000 0.00000 -0.00583 -0.00583 0.54546 D18 2.72626 0.00000 0.00000 -0.00600 -0.00600 2.72026 D19 -1.55720 0.00000 0.00000 -0.00624 -0.00624 -1.56344 D20 -3.00506 0.00000 0.00000 -0.00361 -0.00361 -3.00867 D21 -0.83009 0.00000 0.00000 -0.00378 -0.00378 -0.83387 D22 1.16963 0.00000 0.00000 -0.00401 -0.00401 1.16562 D23 -1.21324 0.00000 0.00000 -0.00366 -0.00366 -1.21690 D24 0.96172 0.00000 0.00000 -0.00382 -0.00382 0.95790 D25 2.96145 0.00000 0.00000 -0.00406 -0.00406 2.95739 D26 -0.99613 0.00000 0.00000 -0.00271 -0.00271 -0.99884 D27 3.04038 0.00000 0.00000 -0.00296 -0.00296 3.03742 D28 1.00218 -0.00001 0.00000 -0.00325 -0.00326 0.99892 D29 1.12738 0.00000 0.00000 -0.00224 -0.00224 1.12514 D30 -1.11929 0.00000 0.00000 -0.00249 -0.00250 -1.12179 D31 3.12568 -0.00001 0.00000 -0.00279 -0.00279 3.12290 D32 -3.11033 0.00000 0.00000 -0.00261 -0.00261 -3.11294 D33 0.92618 0.00000 0.00000 -0.00287 -0.00287 0.92332 D34 -1.11203 -0.00001 0.00000 -0.00316 -0.00316 -1.11518 D35 -0.00087 0.00000 0.00000 0.00724 0.00724 0.00637 D36 2.16650 0.00000 0.00000 0.00749 0.00749 2.17399 D37 -2.09819 0.00000 0.00000 0.00773 0.00773 -2.09046 D38 -2.16825 0.00000 0.00000 0.00764 0.00764 -2.16060 D39 -0.00087 0.00000 0.00000 0.00789 0.00789 0.00701 D40 2.01762 0.00000 0.00000 0.00813 0.00813 2.02575 D41 2.09636 0.00000 0.00000 0.00785 0.00785 2.10421 D42 -2.01945 0.00000 0.00000 0.00810 0.00810 -2.01136 D43 -0.00096 0.00000 0.00000 0.00834 0.00834 0.00738 D44 -0.54980 0.00000 0.00000 -0.00553 -0.00553 -0.55533 D45 3.00543 0.00000 0.00000 -0.00336 -0.00336 3.00207 D46 1.21374 0.00000 0.00000 -0.00385 -0.00386 1.20989 D47 -2.72483 0.00000 0.00000 -0.00556 -0.00556 -2.73039 D48 0.83041 0.00000 0.00000 -0.00340 -0.00339 0.82701 D49 -0.96128 0.00000 0.00000 -0.00389 -0.00389 -0.96517 D50 1.55873 0.00000 0.00000 -0.00578 -0.00578 1.55295 D51 -1.16922 0.00000 0.00000 -0.00362 -0.00362 -1.17284 D52 -2.96091 0.00000 0.00000 -0.00411 -0.00411 -2.96502 D53 0.99673 0.00000 0.00000 -0.00247 -0.00247 0.99426 D54 -3.03960 0.00000 0.00000 -0.00252 -0.00252 -3.04212 D55 -1.00148 0.00000 0.00000 -0.00198 -0.00198 -1.00345 D56 -1.12682 0.00000 0.00000 -0.00211 -0.00211 -1.12893 D57 1.12002 -0.00001 0.00000 -0.00215 -0.00215 1.11787 D58 -3.12503 -0.00001 0.00000 -0.00162 -0.00161 -3.12665 D59 3.11097 0.00000 0.00000 -0.00257 -0.00257 3.10840 D60 -0.92536 0.00000 0.00000 -0.00262 -0.00261 -0.92798 D61 1.11276 -0.00001 0.00000 -0.00208 -0.00208 1.11069 D62 2.37344 0.00000 0.00000 0.00549 0.00549 2.37893 D63 -1.78602 -0.00001 0.00000 0.00599 0.00599 -1.78003 D64 0.29860 0.00001 0.00000 0.00599 0.00599 0.30459 D65 -2.37337 -0.00001 0.00000 -0.00517 -0.00517 -2.37854 D66 1.78600 -0.00001 0.00000 -0.00530 -0.00530 1.78069 D67 -0.29870 -0.00001 0.00000 -0.00517 -0.00517 -0.30387 D68 -0.00035 0.00000 0.00000 0.00299 0.00299 0.00264 D69 1.77289 0.00000 0.00000 0.00083 0.00083 1.77372 D70 -1.91880 0.00001 0.00000 0.00308 0.00308 -1.91572 D71 -1.77212 -0.00001 0.00000 -0.00006 -0.00006 -1.77218 D72 0.00112 -0.00001 0.00000 -0.00222 -0.00222 -0.00110 D73 2.59262 0.00000 0.00000 0.00003 0.00003 2.59265 D74 1.91831 -0.00002 0.00000 0.00116 0.00116 1.91947 D75 -2.59164 -0.00002 0.00000 -0.00100 -0.00100 -2.59264 D76 -0.00014 -0.00001 0.00000 0.00125 0.00125 0.00111 D77 2.15908 0.00000 0.00000 0.00239 0.00239 2.16147 D78 0.18559 0.00001 0.00000 0.00236 0.00236 0.18795 D79 -2.47382 0.00000 0.00000 0.00384 0.00384 -2.46998 D80 -2.15930 0.00000 0.00000 -0.00365 -0.00365 -2.16295 D81 -0.18533 -0.00001 0.00000 -0.00448 -0.00448 -0.18981 D82 2.47278 0.00000 0.00000 -0.00235 -0.00235 2.47044 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.014241 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-3.193365D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.784518 -0.706173 1.528620 2 6 0 0.786451 0.705261 1.529876 3 6 0 1.109365 1.366708 0.359344 4 6 0 2.114616 0.778989 -0.609234 5 6 0 2.116577 -0.778665 -0.606972 6 6 0 1.106636 -1.366089 0.356907 7 1 0 0.316642 -1.245846 2.348110 8 1 0 0.320747 1.244799 2.350705 9 1 0 0.972920 2.445829 0.307784 10 1 0 1.939136 1.170307 -1.620397 11 1 0 1.949180 -1.173193 -1.618192 12 1 0 0.968314 -2.444867 0.303490 13 1 0 3.113325 -1.138016 -0.316175 14 1 0 3.112540 1.141752 -0.326857 15 6 0 -2.579080 -0.002193 0.173166 16 6 0 -0.715927 -0.690019 -0.872090 17 6 0 -0.717392 0.693403 -0.869222 18 1 0 -2.879675 -0.005396 1.224579 19 1 0 -0.387828 -1.342063 -1.670021 20 1 0 -0.390122 1.350465 -1.663295 21 1 0 -3.466435 -0.000949 -0.484574 22 8 0 -1.780999 1.142656 -0.090076 23 8 0 -1.779335 -1.145244 -0.096076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401993 1.382725 0.000000 4 C 2.923232 2.518977 1.514624 0.000000 5 C 2.518013 2.921882 2.559467 1.557657 0.000000 6 C 1.382809 2.401847 2.732799 2.559455 1.514632 7 H 1.087069 2.167268 3.377727 4.009807 3.491495 8 H 2.167302 1.087080 2.145297 3.492304 4.008400 9 H 3.385417 2.134913 1.088934 2.218726 3.541481 10 H 3.843258 3.386616 2.155566 1.098350 2.203862 11 H 3.387768 3.845889 3.326715 2.203719 1.098289 12 H 2.134896 3.385322 3.814593 3.541231 2.218936 13 H 3.002183 3.495700 3.278083 2.181333 1.098728 14 H 3.503899 3.008101 2.129364 1.098720 2.181377 15 C 3.694135 3.697019 3.938677 4.822154 4.822936 16 C 2.831078 3.158067 3.013012 3.199851 2.846265 17 C 3.156611 2.831493 2.302119 2.845204 3.204237 18 H 3.742972 3.746828 4.306244 5.377831 5.377272 19 H 3.465553 3.976155 3.700993 3.447659 2.778405 20 H 3.974653 3.463662 2.517894 2.776930 3.454353 21 H 4.756143 4.758549 4.849807 5.636663 5.638249 22 O 3.552496 3.067142 2.933664 3.946846 4.376044 23 O 3.066882 3.556874 3.855113 4.373655 3.946331 6 7 8 9 10 6 C 0.000000 7 H 2.145563 0.000000 8 H 3.377808 2.490650 0.000000 9 H 3.814578 4.268734 2.457911 0.000000 10 H 3.322061 4.921314 4.288867 2.505675 0.000000 11 H 2.155946 4.289756 4.924492 4.214236 2.343523 12 H 1.088921 2.458211 4.268966 4.890699 4.208719 13 H 2.128816 3.864127 4.537461 4.220735 2.899668 14 H 3.283359 4.546770 3.869634 2.584833 1.746693 15 C 3.934269 3.829133 3.834796 4.315974 5.000590 16 C 2.299835 3.427073 3.899310 3.752046 3.327181 17 C 3.011972 3.896298 3.427783 2.704347 2.801578 18 H 4.300583 3.607974 3.615777 4.657414 5.718138 19 H 2.518420 4.080553 4.833236 4.484581 3.424796 20 H 3.701509 4.830292 4.077830 2.634931 2.336608 21 H 4.846100 4.887284 4.892182 5.130539 5.646427 22 O 3.851239 4.006220 3.222605 3.072560 4.022692 23 O 2.929641 3.221380 4.013651 4.542446 4.638142 11 12 13 14 15 11 H 0.000000 12 H 2.504418 0.000000 13 H 1.746917 2.587067 0.000000 14 H 2.894809 4.225976 2.279793 0.000000 15 C 5.008527 4.309019 5.825206 5.826935 0.000000 16 C 2.809434 2.701508 3.895242 4.278998 2.244327 17 C 3.340021 3.750412 4.281863 3.894041 2.244172 18 H 5.723891 4.648273 6.290691 6.295200 1.093543 19 H 2.343675 2.636293 3.759336 4.497333 3.161356 20 H 3.441398 4.485324 4.503489 3.754766 3.161299 21 H 5.655806 5.124528 6.679411 6.679338 1.104547 22 O 4.648928 4.536953 5.404350 4.899265 1.420179 23 O 4.027337 3.065656 4.897614 5.405003 1.420791 16 17 18 19 20 16 C 0.000000 17 C 1.383425 0.000000 18 H 3.089746 3.089949 0.000000 19 H 1.081436 2.212015 4.046564 0.000000 20 H 2.212630 1.081383 4.046733 2.692537 0.000000 21 H 2.861867 2.861349 1.807072 3.561136 3.560816 22 O 2.259342 1.392896 2.062384 3.257450 2.110153 23 O 1.392934 2.259668 2.062554 2.110054 3.258014 21 22 23 21 H 0.000000 22 O 2.074646 0.000000 23 O 2.075247 2.287909 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 0.812270 -0.703300 1.467646 2 6 0 0.815114 0.708132 1.465721 3 6 0 1.105150 1.366785 0.285050 4 6 0 2.082195 0.776254 -0.710310 5 6 0 2.083253 -0.781392 -0.704655 6 6 0 1.100657 -1.366008 0.288743 7 1 0 0.367461 -1.240853 2.301254 8 1 0 0.373184 1.249789 2.298216 9 1 0 0.967970 2.445883 0.234986 10 1 0 1.878385 1.165471 -1.716961 11 1 0 1.887033 -1.178026 -1.709851 12 1 0 0.960208 -2.444806 0.241654 13 1 0 3.087615 -1.140785 -0.441414 14 1 0 3.087943 1.138954 -0.457118 15 6 0 -2.587937 -0.000001 0.206458 16 6 0 -0.755569 -0.691393 -0.889629 17 6 0 -0.756093 0.692032 -0.889784 18 1 0 -2.858629 -0.000689 1.265968 19 1 0 -0.450610 -1.345412 -1.695087 20 1 0 -0.451041 1.347125 -1.694262 21 1 0 -3.493568 0.000406 -0.425884 22 8 0 -1.796924 1.143723 -0.081820 23 8 0 -1.796850 -1.144187 -0.082798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536347 0.9990887 0.9274329 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1571076277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000844 0.000060 0.000257 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586020 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 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 -0.000016882 0.000001428 -0.000006907 2 6 0.000017048 -0.000000754 0.000002812 3 6 -0.000014612 -0.000005900 -0.000022002 4 6 0.000004778 0.000008848 -0.000000947 5 6 -0.000003275 0.000009630 -0.000000337 6 6 0.000016906 -0.000002349 0.000021667 7 1 0.000004636 -0.000002953 0.000002286 8 1 0.000003420 -0.000002021 0.000000006 9 1 0.000000006 -0.000000827 0.000007585 10 1 0.000010033 0.000002626 -0.000002344 11 1 -0.000011195 0.000001898 0.000000191 12 1 -0.000002441 -0.000000181 -0.000008687 13 1 0.000001293 -0.000001811 -0.000011013 14 1 -0.000001034 -0.000003410 0.000008393 15 6 0.000007256 -0.000227802 0.000010611 16 6 0.000058516 -0.000003967 -0.000040482 17 6 -0.000054072 -0.000016823 0.000060334 18 1 0.000002018 0.000020553 0.000003165 19 1 0.000016205 -0.000015468 0.000015464 20 1 -0.000018183 -0.000012955 -0.000011845 21 1 -0.000003034 -0.000030198 0.000007480 22 8 0.000118345 0.000146119 -0.000029331 23 8 -0.000135731 0.000136316 -0.000006101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227802 RMS 0.000045526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141799 RMS 0.000018206 Search for a saddle point. Step number 12 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 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03890 0.00057 0.00209 0.00349 0.00544 Eigenvalues --- 0.01345 0.01443 0.01496 0.01604 0.02303 Eigenvalues --- 0.02427 0.02540 0.02824 0.03213 0.03530 Eigenvalues --- 0.03628 0.04079 0.04362 0.04651 0.05178 Eigenvalues --- 0.05191 0.05471 0.07082 0.07207 0.07506 Eigenvalues --- 0.07513 0.07955 0.08525 0.09179 0.09520 Eigenvalues --- 0.09603 0.10175 0.10660 0.10987 0.11804 Eigenvalues --- 0.11868 0.12663 0.14571 0.18601 0.18962 Eigenvalues --- 0.23133 0.25514 0.25839 0.25894 0.28659 Eigenvalues --- 0.29240 0.29886 0.30412 0.31511 0.31912 Eigenvalues --- 0.31974 0.32758 0.33976 0.35265 0.35274 Eigenvalues --- 0.35974 0.36065 0.37325 0.38791 0.39095 Eigenvalues --- 0.41570 0.41599 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56434 -0.55846 -0.17578 0.17448 0.15391 D82 R21 D5 D11 D44 1 -0.15219 0.12347 0.11852 -0.11703 -0.11252 RFO step: Lambda0=1.086804258D-13 Lambda=-1.00588870D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256358 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61313 0.00000 0.00000 -0.00008 -0.00008 2.61305 R3 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R4 2.61297 0.00000 0.00000 0.00009 0.00009 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R8 4.35037 0.00001 0.00000 -0.00211 -0.00211 4.34827 R9 2.94354 0.00000 0.00000 0.00001 0.00001 2.94356 R10 2.07558 0.00000 0.00000 -0.00006 -0.00006 2.07553 R11 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R12 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86223 R13 2.07547 0.00000 0.00000 0.00006 0.00006 2.07553 R14 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R15 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R16 4.34606 0.00000 0.00000 0.00239 0.00239 4.34844 R17 2.06650 0.00000 0.00000 0.00005 0.00005 2.06654 R18 2.08729 0.00000 0.00000 -0.00003 -0.00003 2.08726 R19 2.68375 0.00014 0.00000 0.00064 0.00064 2.68439 R20 2.68491 -0.00014 0.00000 -0.00050 -0.00050 2.68440 R21 2.61430 0.00000 0.00000 -0.00005 -0.00005 2.61424 R22 2.04362 0.00000 0.00000 -0.00006 -0.00006 2.04355 R23 2.63226 0.00003 0.00000 -0.00015 -0.00015 2.63212 R24 2.04352 0.00000 0.00000 0.00004 0.00004 2.04356 R25 2.63219 -0.00003 0.00000 -0.00006 -0.00006 2.63213 A1 2.06879 0.00000 0.00000 0.00015 0.00015 2.06894 A2 2.09020 0.00000 0.00000 0.00004 0.00004 2.09024 A3 2.09684 0.00000 0.00000 -0.00016 -0.00016 2.09668 A4 2.06909 0.00000 0.00000 -0.00016 -0.00016 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09651 0.00000 0.00000 0.00018 0.00018 2.09668 A7 2.10682 0.00000 0.00000 -0.00076 -0.00077 2.10606 A8 2.07702 0.00000 0.00000 -0.00006 -0.00006 2.07696 A9 1.69769 0.00000 0.00000 0.00084 0.00084 1.69852 A10 2.02352 0.00000 0.00000 0.00016 0.00016 2.02368 A11 1.64275 0.00000 0.00000 0.00119 0.00119 1.64394 A12 1.73670 0.00000 0.00000 -0.00046 -0.00046 1.73624 A13 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A14 1.92244 0.00000 0.00000 0.00030 0.00031 1.92274 A15 1.88635 0.00000 0.00000 -0.00039 -0.00039 1.88596 A16 1.93672 0.00000 0.00000 -0.00006 -0.00006 1.93667 A17 1.90567 0.00000 0.00000 -0.00005 -0.00005 1.90562 A18 1.83805 0.00000 0.00000 0.00020 0.00020 1.83825 A19 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A20 1.93659 0.00000 0.00000 0.00008 0.00008 1.93667 A21 1.90560 0.00000 0.00000 0.00002 0.00002 1.90562 A22 1.92301 0.00000 0.00000 -0.00028 -0.00028 1.92274 A23 1.88560 0.00000 0.00000 0.00037 0.00038 1.88597 A24 1.83845 0.00000 0.00000 -0.00020 -0.00020 1.83824 A25 2.10537 0.00000 0.00000 0.00071 0.00071 2.10608 A26 2.07688 0.00000 0.00000 0.00007 0.00007 2.07696 A27 1.69906 0.00000 0.00000 -0.00058 -0.00058 1.69849 A28 2.02384 0.00000 0.00000 -0.00015 -0.00015 2.02369 A29 1.64520 0.00000 0.00000 -0.00129 -0.00129 1.64390 A30 1.73589 0.00000 0.00000 0.00037 0.00037 1.73626 A31 1.93020 0.00000 0.00000 -0.00015 -0.00015 1.93005 A32 1.91245 -0.00002 0.00000 -0.00025 -0.00025 1.91221 A33 1.91195 0.00002 0.00000 0.00025 0.00025 1.91219 A34 1.91790 0.00003 0.00000 0.00005 0.00005 1.91795 A35 1.91800 -0.00003 0.00000 -0.00004 -0.00004 1.91795 A36 1.87245 0.00000 0.00000 0.00015 0.00015 1.87260 A37 1.86889 0.00000 0.00000 -0.00053 -0.00053 1.86836 A38 1.54741 -0.00001 0.00000 -0.00141 -0.00141 1.54601 A39 1.78362 0.00001 0.00000 0.00125 0.00125 1.78487 A40 2.22030 0.00001 0.00000 0.00060 0.00060 2.22090 A41 1.90165 -0.00002 0.00000 -0.00008 -0.00008 1.90156 A42 2.03267 0.00000 0.00000 -0.00003 -0.00003 2.03264 A43 1.86788 -0.00001 0.00000 0.00052 0.00052 1.86840 A44 1.54481 0.00001 0.00000 0.00121 0.00122 1.54603 A45 1.78551 -0.00001 0.00000 -0.00066 -0.00066 1.78486 A46 2.22153 -0.00001 0.00000 -0.00064 -0.00064 2.22089 A47 1.90128 0.00002 0.00000 0.00027 0.00027 1.90155 A48 2.03295 -0.00001 0.00000 -0.00031 -0.00031 2.03264 A49 1.84709 -0.00003 0.00000 0.00012 0.00012 1.84721 A50 1.84665 0.00004 0.00000 0.00055 0.00055 1.84720 D1 0.00080 0.00000 0.00000 -0.00080 -0.00080 0.00001 D2 2.89372 0.00000 0.00000 -0.00073 -0.00073 2.89299 D3 -2.89208 0.00000 0.00000 -0.00091 -0.00091 -2.89298 D4 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D5 0.58195 0.00000 0.00000 -0.00101 -0.00101 0.58094 D6 -2.98783 0.00000 0.00000 0.00061 0.00061 -2.98722 D7 -1.15304 0.00000 0.00000 0.00072 0.00072 -1.15233 D8 -2.80932 0.00000 0.00000 -0.00088 -0.00088 -2.81020 D9 -0.09593 0.00000 0.00000 0.00075 0.00075 -0.09518 D10 1.73887 0.00000 0.00000 0.00085 0.00085 1.73972 D11 -0.57979 -0.00001 0.00000 -0.00119 -0.00119 -0.58098 D12 2.98671 0.00000 0.00000 0.00052 0.00052 2.98724 D13 1.15178 0.00000 0.00000 0.00057 0.00057 1.15235 D14 2.81140 0.00000 0.00000 -0.00123 -0.00123 2.81016 D15 0.09472 0.00000 0.00000 0.00048 0.00048 0.09520 D16 -1.74022 0.00000 0.00000 0.00053 0.00053 -1.73969 D17 0.54546 0.00001 0.00000 0.00508 0.00508 0.55053 D18 2.72026 0.00001 0.00000 0.00523 0.00523 2.72549 D19 -1.56344 0.00001 0.00000 0.00541 0.00541 -1.55803 D20 -3.00867 0.00000 0.00000 0.00337 0.00337 -3.00530 D21 -0.83387 0.00000 0.00000 0.00352 0.00352 -0.83034 D22 1.16562 0.00000 0.00000 0.00371 0.00371 1.16933 D23 -1.21690 0.00000 0.00000 0.00350 0.00350 -1.21340 D24 0.95790 0.00000 0.00000 0.00365 0.00365 0.96155 D25 2.95739 0.00000 0.00000 0.00383 0.00383 2.96122 D26 -0.99884 0.00000 0.00000 0.00236 0.00236 -0.99648 D27 3.03742 0.00001 0.00000 0.00248 0.00248 3.03990 D28 0.99892 0.00001 0.00000 0.00257 0.00257 1.00149 D29 1.12514 0.00000 0.00000 0.00195 0.00195 1.12708 D30 -1.12179 0.00001 0.00000 0.00207 0.00207 -1.11972 D31 3.12290 0.00001 0.00000 0.00216 0.00216 3.12505 D32 -3.11294 0.00000 0.00000 0.00231 0.00231 -3.11063 D33 0.92332 0.00001 0.00000 0.00243 0.00243 0.92574 D34 -1.11518 0.00001 0.00000 0.00252 0.00252 -1.11267 D35 0.00637 0.00000 0.00000 -0.00644 -0.00644 -0.00007 D36 2.17399 -0.00001 0.00000 -0.00674 -0.00674 2.16725 D37 -2.09046 -0.00001 0.00000 -0.00693 -0.00693 -2.09739 D38 -2.16060 -0.00001 0.00000 -0.00679 -0.00679 -2.16739 D39 0.00701 -0.00001 0.00000 -0.00709 -0.00709 -0.00008 D40 2.02575 -0.00001 0.00000 -0.00728 -0.00728 2.01847 D41 2.10421 -0.00001 0.00000 -0.00697 -0.00697 2.09724 D42 -2.01136 -0.00001 0.00000 -0.00727 -0.00727 -2.01863 D43 0.00738 -0.00001 0.00000 -0.00746 -0.00746 -0.00008 D44 -0.55533 0.00000 0.00000 0.00491 0.00491 -0.55042 D45 3.00207 0.00000 0.00000 0.00329 0.00329 3.00536 D46 1.20989 0.00000 0.00000 0.00357 0.00357 1.21345 D47 -2.73039 0.00000 0.00000 0.00501 0.00502 -2.72537 D48 0.82701 0.00000 0.00000 0.00339 0.00339 0.83041 D49 -0.96517 0.00000 0.00000 0.00367 0.00367 -0.96150 D50 1.55295 0.00000 0.00000 0.00520 0.00520 1.55814 D51 -1.17284 0.00000 0.00000 0.00358 0.00357 -1.16926 D52 -2.96502 0.00000 0.00000 0.00385 0.00385 -2.96117 D53 0.99426 0.00000 0.00000 0.00226 0.00226 0.99653 D54 -3.04212 0.00001 0.00000 0.00226 0.00226 -3.03986 D55 -1.00345 0.00001 0.00000 0.00201 0.00201 -1.00144 D56 -1.12893 0.00000 0.00000 0.00188 0.00189 -1.12704 D57 1.11787 0.00001 0.00000 0.00188 0.00188 1.11976 D58 -3.12665 0.00001 0.00000 0.00163 0.00163 -3.12502 D59 3.10840 0.00000 0.00000 0.00227 0.00227 3.11068 D60 -0.92798 0.00001 0.00000 0.00227 0.00227 -0.92571 D61 1.11069 0.00001 0.00000 0.00202 0.00202 1.11271 D62 2.37893 0.00001 0.00000 -0.00285 -0.00285 2.37608 D63 -1.78003 0.00001 0.00000 -0.00316 -0.00316 -1.78319 D64 0.30459 -0.00001 0.00000 -0.00310 -0.00310 0.30149 D65 -2.37854 0.00002 0.00000 0.00243 0.00243 -2.37610 D66 1.78069 0.00002 0.00000 0.00248 0.00248 1.78318 D67 -0.30387 0.00001 0.00000 0.00236 0.00236 -0.30151 D68 0.00264 0.00001 0.00000 -0.00267 -0.00267 -0.00003 D69 1.77372 0.00001 0.00000 -0.00091 -0.00091 1.77281 D70 -1.91572 0.00001 0.00000 -0.00229 -0.00229 -1.91801 D71 -1.77218 0.00001 0.00000 -0.00063 -0.00062 -1.77280 D72 -0.00110 0.00001 0.00000 0.00114 0.00114 0.00004 D73 2.59265 0.00001 0.00000 -0.00024 -0.00024 2.59241 D74 1.91947 0.00001 0.00000 -0.00152 -0.00152 1.91795 D75 -2.59264 0.00001 0.00000 0.00024 0.00024 -2.59240 D76 0.00111 0.00001 0.00000 -0.00114 -0.00114 -0.00003 D77 2.16147 0.00000 0.00000 -0.00076 -0.00077 2.16071 D78 0.18795 0.00000 0.00000 -0.00072 -0.00072 0.18723 D79 -2.46998 0.00000 0.00000 -0.00174 -0.00174 -2.47172 D80 -2.16295 0.00001 0.00000 0.00224 0.00224 -2.16070 D81 -0.18981 0.00000 0.00000 0.00262 0.00262 -0.18718 D82 2.47044 0.00000 0.00000 0.00127 0.00127 2.47170 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.012406 0.001800 NO RMS Displacement 0.002564 0.001200 NO Predicted change in Energy=-5.029461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785315 -0.706527 1.528745 2 6 0 0.784945 0.704910 1.529641 3 6 0 1.107440 1.366408 0.358969 4 6 0 2.115428 0.779719 -0.607398 5 6 0 2.115801 -0.777943 -0.608420 6 6 0 1.108162 -1.366378 0.357243 7 1 0 0.318634 -1.246793 2.348537 8 1 0 0.317978 1.243890 2.350117 9 1 0 0.969750 2.445349 0.307118 10 1 0 1.944179 1.173280 -1.618383 11 1 0 1.944663 -1.170260 -1.619909 12 1 0 0.971025 -2.445324 0.304027 13 1 0 3.113181 -1.138937 -0.321869 14 1 0 3.112611 1.140815 -0.320292 15 6 0 -2.578809 -0.000709 0.173506 16 6 0 -0.716424 -0.691331 -0.871678 17 6 0 -0.716722 0.692067 -0.870797 18 1 0 -2.877241 -0.001443 1.225566 19 1 0 -0.388243 -1.345291 -1.667960 20 1 0 -0.388848 1.347174 -1.666264 21 1 0 -3.467601 -0.000499 -0.482262 22 8 0 -1.780787 1.143683 -0.093700 23 8 0 -1.780263 -1.144407 -0.095136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401915 1.382771 0.000000 4 C 2.922538 2.518475 1.514631 0.000000 5 C 2.518485 2.922557 2.559467 1.557662 0.000000 6 C 1.382769 2.401920 2.732787 2.559463 1.514629 7 H 1.087078 2.167297 3.377782 4.009086 3.491880 8 H 2.167298 1.087078 2.145444 3.491872 4.009104 9 H 3.385367 2.134912 1.088927 2.218837 3.541363 10 H 3.844613 3.387219 2.155772 1.098321 2.203803 11 H 3.387204 3.844590 3.324392 2.203805 1.098321 12 H 2.134909 3.385370 3.814567 3.541363 2.218835 13 H 3.005113 3.499792 3.280745 2.181348 1.098724 14 H 3.499702 3.005045 2.129084 1.098724 2.181348 15 C 3.694885 3.694839 3.935966 4.822316 4.822329 16 C 2.831516 3.157520 3.012517 3.202064 2.845752 17 C 3.157527 2.831479 2.301005 2.845722 3.202023 18 H 3.742108 3.742058 4.301126 5.375566 5.375586 19 H 3.464704 3.975468 3.701191 3.450917 2.777543 20 H 3.975478 3.464694 2.518098 2.777517 3.450858 21 H 4.757091 4.757047 4.848412 5.638670 5.638680 22 O 3.555346 3.067693 2.931957 3.946751 4.375041 23 O 3.067722 3.555301 3.853470 4.375052 3.946780 6 7 8 9 10 6 C 0.000000 7 H 2.145438 0.000000 8 H 3.377786 2.490684 0.000000 9 H 3.814569 4.268871 2.458080 0.000000 10 H 3.324438 4.922967 4.289348 2.505040 0.000000 11 H 2.155766 4.289334 4.922939 4.211474 2.343540 12 H 1.088927 2.458071 4.268870 4.890674 4.211529 13 H 2.129090 3.866806 4.542084 4.223390 2.897216 14 H 3.280684 4.541985 3.866740 2.585982 1.746805 15 C 3.936059 3.831273 3.831192 4.311998 5.004651 16 C 2.301097 3.427779 3.898081 3.751201 3.333639 17 C 3.012554 3.898108 3.427739 2.702900 2.805502 18 H 4.301216 3.609096 3.609002 4.650772 5.719625 19 H 2.518157 4.079414 4.831930 4.484867 3.433052 20 H 3.701214 4.831958 4.079410 2.635529 2.339988 21 H 4.848504 4.888992 4.888914 5.127902 5.652953 22 O 3.853541 4.010793 3.222902 3.069275 4.025035 23 O 2.932049 3.222946 4.010716 4.539905 4.643643 11 12 13 14 15 11 H 0.000000 12 H 2.505052 0.000000 13 H 1.746803 2.585966 0.000000 14 H 2.897270 4.223334 2.279753 0.000000 15 C 5.004596 4.312134 5.825779 5.825733 0.000000 16 C 2.805460 2.703009 3.894677 4.280455 2.244515 17 C 3.333527 3.751256 4.280426 3.894640 2.244522 18 H 5.719582 4.650907 6.290755 6.290688 1.093568 19 H 2.339956 2.635604 3.756928 4.500323 3.161879 20 H 3.432913 4.484901 4.500261 3.756919 3.161878 21 H 5.652892 5.128042 6.680453 6.680420 1.104528 22 O 4.643557 4.540003 5.404936 4.898643 1.420517 23 O 4.025006 3.069414 4.898696 5.404919 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089257 3.089262 0.000000 19 H 1.081402 2.212283 4.046422 0.000000 20 H 2.212278 1.081403 4.046424 2.692466 0.000000 21 H 2.863192 2.863205 1.806987 3.563256 3.563257 22 O 2.259512 1.392865 2.062519 3.257678 2.109943 23 O 1.392857 2.259515 2.062518 2.109940 3.257676 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074970 2.288091 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 0.813729 -0.705753 1.466744 2 6 0 0.813678 0.705684 1.466772 3 6 0 1.102810 1.366387 0.286971 4 6 0 2.082720 0.778876 -0.707370 5 6 0 2.082738 -0.778787 -0.707434 6 6 0 1.102912 -1.366399 0.286926 7 1 0 0.370492 -1.245408 2.299841 8 1 0 0.370402 1.245275 2.299889 9 1 0 0.963924 2.445328 0.238394 10 1 0 1.882804 1.171852 -1.713308 11 1 0 1.882756 -1.171688 -1.713388 12 1 0 0.964090 -2.445346 0.238312 13 1 0 3.087806 -1.139831 -0.449205 14 1 0 3.087757 1.139922 -0.449031 15 6 0 -2.587512 -0.000009 0.207512 16 6 0 -0.755822 -0.691696 -0.889906 17 6 0 -0.755805 0.691702 -0.889877 18 1 0 -2.855834 -0.000027 1.267651 19 1 0 -0.450608 -1.346221 -1.694811 20 1 0 -0.450603 1.346244 -1.694775 21 1 0 -3.494636 -0.000002 -0.422655 22 8 0 -1.797193 1.144037 -0.083046 23 8 0 -1.797187 -1.144053 -0.083072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990483 0.9274260 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1451340449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000674 -0.000015 -0.000189 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586541 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0093 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 0.000000083 -0.000000220 -0.000000723 2 6 -0.000000064 0.000000116 -0.000000618 3 6 0.000001172 0.000000326 0.000000432 4 6 -0.000000314 -0.000000213 -0.000001202 5 6 -0.000000732 0.000000575 -0.000001417 6 6 0.000000323 -0.000000677 0.000000635 7 1 0.000001209 0.000000056 -0.000000106 8 1 0.000000987 -0.000000103 -0.000000275 9 1 0.000000666 0.000000110 0.000000286 10 1 -0.000001091 -0.000000184 -0.000000983 11 1 -0.000000852 0.000000177 -0.000001068 12 1 0.000000350 -0.000000088 -0.000000030 13 1 -0.000000306 0.000000043 -0.000001433 14 1 -0.000000163 0.000000002 -0.000001681 15 6 0.000001462 -0.000001373 0.000002553 16 6 -0.000000185 0.000000750 -0.000001606 17 6 -0.000003425 -0.000001132 -0.000000767 18 1 0.000000082 0.000000286 0.000002293 19 1 -0.000000540 -0.000000123 0.000000422 20 1 -0.000001152 -0.000000328 -0.000000066 21 1 -0.000000020 -0.000000561 0.000002340 22 8 0.000002238 0.000001752 0.000001655 23 8 0.000000272 0.000000808 0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003425 RMS 0.000001037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002191 RMS 0.000000511 Search for a saddle point. Step number 13 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 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03885 0.00060 0.00203 0.00346 0.00541 Eigenvalues --- 0.01345 0.01443 0.01496 0.01604 0.02303 Eigenvalues --- 0.02433 0.02545 0.02814 0.03212 0.03523 Eigenvalues --- 0.03628 0.04079 0.04362 0.04647 0.05168 Eigenvalues --- 0.05192 0.05467 0.06983 0.07207 0.07497 Eigenvalues --- 0.07508 0.07957 0.08525 0.09169 0.09526 Eigenvalues --- 0.09609 0.10193 0.10660 0.10990 0.11804 Eigenvalues --- 0.11868 0.12668 0.14571 0.18602 0.18944 Eigenvalues --- 0.23118 0.25512 0.25864 0.25894 0.28659 Eigenvalues --- 0.29254 0.29886 0.30412 0.31511 0.31912 Eigenvalues --- 0.31971 0.32763 0.33982 0.35265 0.35274 Eigenvalues --- 0.35974 0.36066 0.37362 0.38791 0.39103 Eigenvalues --- 0.41570 0.41605 0.43836 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D79 1 -0.56398 -0.55867 -0.17575 0.17457 0.15363 D82 R21 D5 D11 D44 1 -0.15225 0.12334 0.11875 -0.11696 -0.11284 RFO step: Lambda0=3.975193091D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R2 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34827 0.00000 0.00000 0.00003 0.00003 4.34830 R9 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34844 0.00000 0.00000 -0.00008 -0.00008 4.34837 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08726 R19 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R20 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63213 A1 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A8 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A9 1.69852 0.00000 0.00000 -0.00002 -0.00002 1.69850 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A12 1.73624 0.00000 0.00000 0.00002 0.00002 1.73625 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.07696 0.00000 0.00000 0.00000 0.00000 2.07695 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A29 1.64390 0.00000 0.00000 0.00002 0.00002 1.64393 A30 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A31 1.93005 0.00000 0.00000 0.00000 0.00000 1.93005 A32 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A33 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A37 1.86836 0.00000 0.00000 0.00002 0.00002 1.86837 A38 1.54601 0.00000 0.00000 0.00003 0.00003 1.54604 A39 1.78487 0.00000 0.00000 -0.00003 -0.00003 1.78484 A40 2.22090 0.00000 0.00000 0.00000 0.00000 2.22089 A41 1.90156 0.00000 0.00000 -0.00001 -0.00001 1.90155 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86840 0.00000 0.00000 -0.00001 -0.00001 1.86839 A44 1.54603 0.00000 0.00000 0.00001 0.00001 1.54604 A45 1.78486 0.00000 0.00000 -0.00002 -0.00002 1.78484 A46 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A47 1.90155 0.00000 0.00000 0.00001 0.00001 1.90155 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A50 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.89299 0.00000 0.00000 0.00000 0.00000 2.89299 D3 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58094 0.00000 0.00000 0.00001 0.00001 0.58096 D6 -2.98722 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D7 -1.15233 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D8 -2.81020 0.00000 0.00000 0.00001 0.00001 -2.81019 D9 -0.09518 0.00000 0.00000 -0.00001 -0.00001 -0.09519 D10 1.73972 0.00000 0.00000 -0.00001 -0.00001 1.73970 D11 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58097 D12 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D13 1.15235 0.00000 0.00000 0.00000 0.00000 1.15235 D14 2.81016 0.00000 0.00000 0.00002 0.00002 2.81018 D15 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D16 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73969 D17 0.55053 0.00000 0.00000 -0.00005 -0.00005 0.55048 D18 2.72549 0.00000 0.00000 -0.00005 -0.00005 2.72543 D19 -1.55803 0.00000 0.00000 -0.00005 -0.00005 -1.55808 D20 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00533 D21 -0.83034 0.00000 0.00000 -0.00004 -0.00004 -0.83038 D22 1.16933 0.00000 0.00000 -0.00004 -0.00004 1.16929 D23 -1.21340 0.00000 0.00000 -0.00002 -0.00002 -1.21343 D24 0.96155 0.00000 0.00000 -0.00003 -0.00003 0.96152 D25 2.96122 0.00000 0.00000 -0.00003 -0.00003 2.96120 D26 -0.99648 0.00000 0.00000 -0.00002 -0.00002 -0.99650 D27 3.03990 0.00000 0.00000 -0.00002 -0.00002 3.03988 D28 1.00149 0.00000 0.00000 -0.00003 -0.00003 1.00146 D29 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12707 D30 -1.11972 0.00000 0.00000 -0.00002 -0.00002 -1.11974 D31 3.12505 0.00000 0.00000 -0.00002 -0.00002 3.12503 D32 -3.11063 0.00000 0.00000 -0.00002 -0.00002 -3.11065 D33 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92573 D34 -1.11267 0.00000 0.00000 -0.00002 -0.00002 -1.11269 D35 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D36 2.16725 0.00000 0.00000 0.00006 0.00006 2.16731 D37 -2.09739 0.00000 0.00000 0.00006 0.00006 -2.09733 D38 -2.16739 0.00000 0.00000 0.00007 0.00007 -2.16733 D39 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D40 2.01847 0.00000 0.00000 0.00007 0.00007 2.01854 D41 2.09724 0.00000 0.00000 0.00007 0.00007 2.09731 D42 -2.01863 0.00000 0.00000 0.00007 0.00007 -2.01856 D43 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D44 -0.55042 0.00000 0.00000 -0.00005 -0.00005 -0.55047 D45 3.00536 0.00000 0.00000 -0.00002 -0.00002 3.00534 D46 1.21345 0.00000 0.00000 -0.00003 -0.00003 1.21342 D47 -2.72537 0.00000 0.00000 -0.00005 -0.00005 -2.72542 D48 0.83041 0.00000 0.00000 -0.00002 -0.00002 0.83039 D49 -0.96150 0.00000 0.00000 -0.00003 -0.00003 -0.96153 D50 1.55814 0.00000 0.00000 -0.00005 -0.00005 1.55809 D51 -1.16926 0.00000 0.00000 -0.00002 -0.00002 -1.16929 D52 -2.96117 0.00000 0.00000 -0.00003 -0.00003 -2.96120 D53 0.99653 0.00000 0.00000 -0.00001 -0.00001 0.99651 D54 -3.03986 0.00000 0.00000 0.00000 0.00000 -3.03986 D55 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00144 D56 -1.12704 0.00000 0.00000 -0.00001 -0.00001 -1.12706 D57 1.11976 0.00000 0.00000 0.00000 0.00000 1.11975 D58 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12501 D59 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D60 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92571 D61 1.11271 0.00000 0.00000 0.00000 0.00000 1.11270 D62 2.37608 0.00000 0.00000 0.00001 0.00001 2.37609 D63 -1.78319 0.00000 0.00000 0.00000 0.00000 -1.78319 D64 0.30149 0.00000 0.00000 0.00000 0.00000 0.30149 D65 -2.37610 0.00000 0.00000 0.00001 0.00001 -2.37609 D66 1.78318 0.00000 0.00000 0.00001 0.00001 1.78319 D67 -0.30151 0.00000 0.00000 0.00001 0.00001 -0.30150 D68 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D69 1.77281 0.00000 0.00000 0.00003 0.00003 1.77284 D70 -1.91801 0.00000 0.00000 0.00005 0.00005 -1.91796 D71 -1.77280 0.00000 0.00000 -0.00003 -0.00003 -1.77283 D72 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D73 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59240 D74 1.91795 0.00000 0.00000 0.00000 0.00000 1.91794 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59240 D76 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D77 2.16071 0.00000 0.00000 -0.00002 -0.00002 2.16069 D78 0.18723 0.00000 0.00000 -0.00002 -0.00002 0.18721 D79 -2.47172 0.00000 0.00000 0.00000 0.00000 -2.47172 D80 -2.16070 0.00000 0.00000 0.00001 0.00001 -2.16069 D81 -0.18718 0.00000 0.00000 -0.00001 -0.00001 -0.18719 D82 2.47170 0.00000 0.00000 0.00001 0.00001 2.47171 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000138 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.811329D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1308 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6682 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3183 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.191 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.479 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.165 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0577 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9628 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1841 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3238 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.963 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1841 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1647 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0583 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6694 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3161 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9486 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1888 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4805 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5839 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5613 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5607 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.292 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.049 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5796 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2657 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4619 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0516 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.581 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2648 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9507 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4615 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8372 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7559 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2855 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1553 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0234 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0126 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4533 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6785 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2879 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.156 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0246 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0106 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4545 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.6769 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5433 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.159 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2683 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1908 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5752 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9976 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.523 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 55.0927 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 169.6654 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.0941 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1734 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.381 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5771 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.1554 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0523 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2263 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0413 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -63.7511 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0039 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1742 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1716 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1825 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0044 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6499 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1631 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6588 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0046 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5368 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1943 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5258 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1523 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5788 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.0897 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2751 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9938 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -169.6623 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.0968 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1711 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.3785 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5749 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1573 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0502 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 178.2287 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -53.0392 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 63.7534 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1394 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1694 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2743 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1407 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1685 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2753 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0016 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5746 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -109.8936 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5741 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0021 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5339 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.8904 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5334 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0016 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 123.7993 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7274 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.619 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7992 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7249 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785315 -0.706527 1.528745 2 6 0 0.784945 0.704910 1.529641 3 6 0 1.107440 1.366408 0.358969 4 6 0 2.115428 0.779719 -0.607398 5 6 0 2.115801 -0.777943 -0.608420 6 6 0 1.108162 -1.366378 0.357243 7 1 0 0.318634 -1.246793 2.348537 8 1 0 0.317978 1.243890 2.350117 9 1 0 0.969750 2.445349 0.307118 10 1 0 1.944179 1.173280 -1.618383 11 1 0 1.944663 -1.170260 -1.619909 12 1 0 0.971025 -2.445324 0.304027 13 1 0 3.113181 -1.138937 -0.321869 14 1 0 3.112611 1.140815 -0.320292 15 6 0 -2.578809 -0.000709 0.173506 16 6 0 -0.716424 -0.691331 -0.871678 17 6 0 -0.716722 0.692067 -0.870797 18 1 0 -2.877241 -0.001443 1.225566 19 1 0 -0.388243 -1.345291 -1.667960 20 1 0 -0.388848 1.347174 -1.666264 21 1 0 -3.467601 -0.000499 -0.482262 22 8 0 -1.780787 1.143683 -0.093700 23 8 0 -1.780263 -1.144407 -0.095136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401915 1.382771 0.000000 4 C 2.922538 2.518475 1.514631 0.000000 5 C 2.518485 2.922557 2.559467 1.557662 0.000000 6 C 1.382769 2.401920 2.732787 2.559463 1.514629 7 H 1.087078 2.167297 3.377782 4.009086 3.491880 8 H 2.167298 1.087078 2.145444 3.491872 4.009104 9 H 3.385367 2.134912 1.088927 2.218837 3.541363 10 H 3.844613 3.387219 2.155772 1.098321 2.203803 11 H 3.387204 3.844590 3.324392 2.203805 1.098321 12 H 2.134909 3.385370 3.814567 3.541363 2.218835 13 H 3.005113 3.499792 3.280745 2.181348 1.098724 14 H 3.499702 3.005045 2.129084 1.098724 2.181348 15 C 3.694885 3.694839 3.935966 4.822316 4.822329 16 C 2.831516 3.157520 3.012517 3.202064 2.845752 17 C 3.157527 2.831479 2.301005 2.845722 3.202023 18 H 3.742108 3.742058 4.301126 5.375566 5.375586 19 H 3.464704 3.975468 3.701191 3.450917 2.777543 20 H 3.975478 3.464694 2.518098 2.777517 3.450858 21 H 4.757091 4.757047 4.848412 5.638670 5.638680 22 O 3.555346 3.067693 2.931957 3.946751 4.375041 23 O 3.067722 3.555301 3.853470 4.375052 3.946780 6 7 8 9 10 6 C 0.000000 7 H 2.145438 0.000000 8 H 3.377786 2.490684 0.000000 9 H 3.814569 4.268871 2.458080 0.000000 10 H 3.324438 4.922967 4.289348 2.505040 0.000000 11 H 2.155766 4.289334 4.922939 4.211474 2.343540 12 H 1.088927 2.458071 4.268870 4.890674 4.211529 13 H 2.129090 3.866806 4.542084 4.223390 2.897216 14 H 3.280684 4.541985 3.866740 2.585982 1.746805 15 C 3.936059 3.831273 3.831192 4.311998 5.004651 16 C 2.301097 3.427779 3.898081 3.751201 3.333639 17 C 3.012554 3.898108 3.427739 2.702900 2.805502 18 H 4.301216 3.609096 3.609002 4.650772 5.719625 19 H 2.518157 4.079414 4.831930 4.484867 3.433052 20 H 3.701214 4.831958 4.079410 2.635529 2.339988 21 H 4.848504 4.888992 4.888914 5.127902 5.652953 22 O 3.853541 4.010793 3.222902 3.069275 4.025035 23 O 2.932049 3.222946 4.010716 4.539905 4.643643 11 12 13 14 15 11 H 0.000000 12 H 2.505052 0.000000 13 H 1.746803 2.585966 0.000000 14 H 2.897270 4.223334 2.279753 0.000000 15 C 5.004596 4.312134 5.825779 5.825733 0.000000 16 C 2.805460 2.703009 3.894677 4.280455 2.244515 17 C 3.333527 3.751256 4.280426 3.894640 2.244522 18 H 5.719582 4.650907 6.290755 6.290688 1.093568 19 H 2.339956 2.635604 3.756928 4.500323 3.161879 20 H 3.432913 4.484901 4.500261 3.756919 3.161878 21 H 5.652892 5.128042 6.680453 6.680420 1.104528 22 O 4.643557 4.540003 5.404936 4.898643 1.420517 23 O 4.025006 3.069414 4.898696 5.404919 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089257 3.089262 0.000000 19 H 1.081402 2.212283 4.046422 0.000000 20 H 2.212278 1.081403 4.046424 2.692466 0.000000 21 H 2.863192 2.863205 1.806987 3.563256 3.563257 22 O 2.259512 1.392865 2.062519 3.257678 2.109943 23 O 1.392857 2.259515 2.062518 2.109940 3.257676 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074970 2.288091 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 0.813729 -0.705753 1.466744 2 6 0 0.813678 0.705684 1.466772 3 6 0 1.102810 1.366387 0.286971 4 6 0 2.082720 0.778876 -0.707370 5 6 0 2.082738 -0.778787 -0.707434 6 6 0 1.102912 -1.366399 0.286926 7 1 0 0.370492 -1.245408 2.299841 8 1 0 0.370402 1.245275 2.299889 9 1 0 0.963924 2.445328 0.238394 10 1 0 1.882804 1.171852 -1.713308 11 1 0 1.882756 -1.171688 -1.713388 12 1 0 0.964090 -2.445346 0.238312 13 1 0 3.087806 -1.139831 -0.449205 14 1 0 3.087757 1.139922 -0.449031 15 6 0 -2.587512 -0.000009 0.207512 16 6 0 -0.755822 -0.691696 -0.889906 17 6 0 -0.755805 0.691702 -0.889877 18 1 0 -2.855834 -0.000027 1.267651 19 1 0 -0.450608 -1.346221 -1.694811 20 1 0 -0.450603 1.346244 -1.694775 21 1 0 -3.494636 -0.000002 -0.422655 22 8 0 -1.797193 1.144037 -0.083046 23 8 0 -1.797187 -1.144053 -0.083072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990483 0.9274260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.513835 -0.040452 -0.030117 -0.024796 0.567570 2 C 0.513835 4.863749 0.567559 -0.024796 -0.030118 -0.040452 3 C -0.040452 0.567559 4.996754 0.371236 -0.035090 -0.023077 4 C -0.030117 -0.024796 0.371236 5.075087 0.329146 -0.035092 5 C -0.024796 -0.030118 -0.035090 0.329146 5.075081 0.371242 6 C 0.567570 -0.040452 -0.023077 -0.035092 0.371242 4.996735 7 H 0.366954 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003490 -0.037708 0.356911 -0.028744 0.001629 11 H 0.003489 0.000899 0.001629 -0.028744 0.356910 -0.037709 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361728 13 H -0.005806 0.001827 0.002206 -0.035154 0.368642 -0.034290 14 H 0.001827 -0.005807 -0.034290 0.368642 -0.035154 0.002205 15 C 0.002093 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.014274 -0.027138 -0.005098 -0.008677 -0.016327 0.108670 17 C -0.027136 -0.014279 0.108678 -0.016333 -0.008676 -0.005096 18 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000242 0.001155 0.001566 0.000177 -0.002066 -0.025384 20 H 0.001155 -0.000241 -0.025388 -0.002066 0.000177 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.002494 0.001625 -0.020444 0.000367 0.000172 -0.000063 23 O 0.001625 0.002495 -0.000063 0.000172 0.000367 -0.020440 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000899 0.003489 -0.038390 2 C -0.050070 0.366954 -0.038390 0.003490 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037708 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356911 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356910 -0.053192 6 C -0.049076 0.005863 0.000197 0.001629 -0.037709 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612033 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.001212 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001212 0.625244 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625248 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610156 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043450 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043449 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000047 0.000247 0.000944 0.000464 -0.005289 -0.008924 17 C 0.000247 0.000046 -0.008926 -0.005288 0.000464 0.000944 18 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 19 H -0.000105 0.000012 -0.000045 -0.000511 0.007913 0.000007 20 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 21 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 22 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000694 13 14 15 16 17 18 1 C -0.005806 0.001827 0.002093 -0.014274 -0.027136 -0.000027 2 C 0.001827 -0.005807 0.002093 -0.027138 -0.014279 -0.000027 3 C 0.002206 -0.034290 0.001062 -0.005098 0.108678 0.000223 4 C -0.035154 0.368642 0.000003 -0.008677 -0.016333 -0.000003 5 C 0.368642 -0.035154 0.000003 -0.016327 -0.008676 -0.000003 6 C -0.034290 0.002205 0.001062 0.108670 -0.005096 0.000223 7 H -0.000064 -0.000002 0.000109 0.000047 0.000247 0.000088 8 H -0.000002 -0.000064 0.000109 0.000247 0.000046 0.000088 9 H -0.000109 -0.000542 -0.000074 0.000944 -0.008926 0.000003 10 H 0.004711 -0.043449 -0.000011 0.000464 -0.005288 -0.000001 11 H -0.043450 0.004711 -0.000011 -0.005289 0.000464 -0.000001 12 H -0.000542 -0.000109 -0.000074 -0.008924 0.000944 0.000003 13 H 0.601473 -0.010679 0.000000 0.002106 0.000388 0.000000 14 H -0.010679 0.601471 0.000000 0.000388 0.002106 0.000000 15 C 0.000000 0.000000 4.653403 -0.062515 -0.062516 0.370048 16 C 0.002106 0.000388 -0.062515 4.925819 0.511388 0.005086 17 C 0.000388 0.002106 -0.062516 0.511388 4.925831 0.005086 18 H 0.000000 0.000000 0.370048 0.005086 0.005086 0.603068 19 H -0.000275 0.000014 0.005511 0.363412 -0.045552 -0.000316 20 H 0.000014 -0.000275 0.005511 -0.045550 0.363410 -0.000316 21 H 0.000000 0.000000 0.344923 0.005053 0.005053 -0.067645 22 O -0.000001 -0.000024 0.265673 -0.040898 0.232650 -0.034080 23 O -0.000024 -0.000001 0.265669 0.232653 -0.040898 -0.034080 19 20 21 22 23 1 C -0.000242 0.001155 0.000173 0.002494 0.001625 2 C 0.001155 -0.000241 0.000173 0.001625 0.002495 3 C 0.001566 -0.025388 -0.000104 -0.020444 -0.000063 4 C 0.000177 -0.002066 0.000003 0.000367 0.000172 5 C -0.002066 0.000177 0.000003 0.000172 0.000367 6 C -0.025384 0.001566 -0.000104 -0.000063 -0.020440 7 H -0.000105 0.000012 0.000002 -0.000013 0.000455 8 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 9 H -0.000045 0.000007 0.000000 0.000694 -0.000014 10 H -0.000511 0.007912 0.000001 0.000142 -0.000004 11 H 0.007913 -0.000511 0.000001 -0.000004 0.000142 12 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.344923 0.265673 0.265669 16 C 0.363412 -0.045550 0.005053 -0.040898 0.232653 17 C -0.045552 0.363410 0.005053 0.232650 -0.040898 18 H -0.000316 -0.000316 -0.067645 -0.034080 -0.034080 19 H 0.566950 -0.000242 0.000721 0.002095 -0.034866 20 H -0.000242 0.566953 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685958 -0.050474 -0.050472 22 O 0.002095 -0.034866 -0.050474 8.198872 -0.046017 23 O -0.034866 0.002095 -0.050472 -0.046017 8.198862 Mulliken charges: 1 1 C -0.101592 2 C -0.101593 3 C -0.147911 4 C -0.278294 5 C -0.278297 6 C -0.147907 7 H 0.123299 8 H 0.123299 9 H 0.124726 10 H 0.127345 11 H 0.127345 12 H 0.124724 13 H 0.149027 14 H 0.149028 15 C 0.207924 16 C 0.078413 17 C 0.078407 18 H 0.152580 19 H 0.160069 20 H 0.160069 21 H 0.126013 22 O -0.478340 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021707 2 C 0.021705 3 C -0.023185 4 C -0.001920 5 C -0.001925 6 C -0.023183 15 C 0.486517 16 C 0.238482 17 C 0.238477 22 O -0.478340 23 O -0.478336 Electronic spatial extent (au): = 1485.1715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= -2.8241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7710 YYY= 0.0000 ZZZ= -0.9026 XYY= 4.0793 XXY= -0.0002 XXZ= 0.4496 XZZ= -11.0203 YZZ= -0.0003 YYZ= -2.8064 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9023 YYYY= -453.5187 ZZZZ= -374.8207 XXXY= 0.0009 XXXZ= -18.8605 YYYX= -0.0008 YYYZ= -0.0003 ZZZX= -10.3952 ZZZY= -0.0002 XXYY= -281.2232 XXZZ= -255.2283 YYZZ= -134.5008 XXYZ= 0.0002 YYXZ= -1.1862 ZZXY= 0.0001 N-N= 6.491451340449D+02 E-N=-2.463398019021D+03 KE= 4.958692855371D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-De c-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectiv ity integral=grid=ultrafine||exercise2_ts_tsb3lyp||0,1|C,0.7853152949, -0.7065267049,1.5287445461|C,0.784944713,0.7049095979,1.5296412935|C,1 .1074398144,1.36640786,0.3589688699|C,2.1154277187,0.7797194636,-0.607 397533|C,2.1158009848,-0.777942514,-0.6084203972|C,1.1081615026,-1.366 3783168,0.3572430232|H,0.3186338286,-1.246792746,2.3485366947|H,0.3179 783838,1.2438902515,2.350116749|H,0.9697504773,2.4453493273,0.30711758 54|H,1.944178573,1.1732799875,-1.6183833071|H,1.9446634559,-1.17025953 72,-1.619908681|H,0.9710254269,-2.4453236707,0.3040265222|H,3.11318056 69,-1.1389370858,-0.3218692045|H,3.1126109015,1.1408151691,-0.32029212 89|C,-2.5788085426,-0.0007090784,0.1735063977|C,-0.7164238211,-0.69133 08015,-0.8716783233|C,-0.7167215403,0.6920673673,-0.8707970149|H,-2.87 72406158,-0.001443283,1.2255659631|H,-0.3882427141,-1.3452912924,-1.66 79596223|H,-0.3888478879,1.3471736706,-1.6662640491|H,-3.4676005779,-0 .0004989282,-0.4822615811|O,-1.7807873515,1.143682658,-0.0937001318|O, -1.7802625911,-1.1444073937,-0.0951356703||Version=EM64W-G09RevD.01|St ate=1-A|HF=-500.4905865|RMSD=2.895e-009|RMSF=1.037e-006|Dipole=0.06237 94,0.0002807,-0.424897|Quadrupole=0.4506253,-1.7111901,1.2605648,0.001 8151,-2.1261503,-0.0023684|PG=C01 [X(C9H12O2)]||@ CURIOUSER AND CURIOUSER -- ALICE, IN WONDERLAND Job cpu time: 0 days 0 hours 29 minutes 40.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 14:54:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=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: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" -------------------- exercise2_ts_tsb3lyp -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7853152949,-0.7065267049,1.5287445461 C,0,0.784944713,0.7049095979,1.5296412935 C,0,1.1074398144,1.36640786,0.3589688699 C,0,2.1154277187,0.7797194636,-0.607397533 C,0,2.1158009848,-0.777942514,-0.6084203972 C,0,1.1081615026,-1.3663783168,0.3572430232 H,0,0.3186338286,-1.246792746,2.3485366947 H,0,0.3179783838,1.2438902515,2.350116749 H,0,0.9697504773,2.4453493273,0.3071175854 H,0,1.944178573,1.1732799875,-1.6183833071 H,0,1.9446634559,-1.1702595372,-1.619908681 H,0,0.9710254269,-2.4453236707,0.3040265222 H,0,3.1131805669,-1.1389370858,-0.3218692045 H,0,3.1126109015,1.1408151691,-0.3202921289 C,0,-2.5788085426,-0.0007090784,0.1735063977 C,0,-0.7164238211,-0.6913308015,-0.8716783233 C,0,-0.7167215403,0.6920673673,-0.8707970149 H,0,-2.8772406158,-0.001443283,1.2255659631 H,0,-0.3882427141,-1.3452912924,-1.6679596223 H,0,-0.3888478879,1.3471736706,-1.6662640491 H,0,-3.4676005779,-0.0004989282,-0.4822615811 O,0,-1.7807873515,1.143682658,-0.0937001318 O,0,-1.7802625911,-1.1444073937,-0.0951356703 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5146 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.3011 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R23 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7619 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1308 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5409 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7621 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1311 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6682 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0008 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.3183 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9486 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 94.191 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.479 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8255 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.165 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.0577 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9628 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1841 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3238 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.963 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1841 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1647 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0583 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3236 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6694 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.0008 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 97.3161 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9486 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 94.1888 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.4805 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.5839 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 109.5613 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 109.5607 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 109.8905 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.292 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 107.049 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 88.5796 calculate D2E/DX2 analytically ! ! A39 A(6,16,23) 102.2657 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 127.2481 calculate D2E/DX2 analytically ! ! A41 A(17,16,23) 108.9514 calculate D2E/DX2 analytically ! ! A42 A(19,16,23) 116.4619 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 107.0516 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 88.581 calculate D2E/DX2 analytically ! ! A45 A(3,17,22) 102.2648 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 127.2475 calculate D2E/DX2 analytically ! ! A47 A(16,17,22) 108.9507 calculate D2E/DX2 analytically ! ! A48 A(20,17,22) 116.4615 calculate D2E/DX2 analytically ! ! A49 A(15,22,17) 105.8372 calculate D2E/DX2 analytically ! ! A50 A(15,23,16) 105.8368 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7559 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2855 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1553 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -66.0234 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0126 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4533 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 99.6785 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2879 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.156 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 66.0246 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0106 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4545 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -99.6769 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5433 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.159 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.2683 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.1908 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5752 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9976 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -69.523 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) 55.0927 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 169.6654 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -57.0941 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) 174.1734 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 57.381 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 64.5771 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -64.1554 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 179.0523 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -178.2263 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 53.0413 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -63.7511 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0039 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1742 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1716 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1825 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0044 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6499 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1631 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6588 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0046 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5368 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1943 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 69.5258 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1523 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5788 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -55.0897 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.2751 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -66.9938 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,16) -169.6623 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 57.0968 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) -174.1711 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,23) -57.3785 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -64.5749 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 64.1573 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,23) -179.0502 calculate D2E/DX2 analytically ! ! D59 D(12,6,16,17) 178.2287 calculate D2E/DX2 analytically ! ! D60 D(12,6,16,19) -53.0392 calculate D2E/DX2 analytically ! ! D61 D(12,6,16,23) 63.7534 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,17) 136.1394 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,17) -102.1694 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,17) 17.2743 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,16) -136.1407 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,16) 102.1685 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,16) -17.2753 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) -0.0016 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 101.5746 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,22) -109.8936 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -101.5741 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0021 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,22) 148.5339 calculate D2E/DX2 analytically ! ! D74 D(23,16,17,3) 109.8904 calculate D2E/DX2 analytically ! ! D75 D(23,16,17,20) -148.5334 calculate D2E/DX2 analytically ! ! D76 D(23,16,17,22) -0.0016 calculate D2E/DX2 analytically ! ! D77 D(6,16,23,15) 123.7993 calculate D2E/DX2 analytically ! ! D78 D(17,16,23,15) 10.7274 calculate D2E/DX2 analytically ! ! D79 D(19,16,23,15) -141.619 calculate D2E/DX2 analytically ! ! D80 D(3,17,22,15) -123.7992 calculate D2E/DX2 analytically ! ! D81 D(16,17,22,15) -10.7249 calculate D2E/DX2 analytically ! ! D82 D(20,17,22,15) 141.6181 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 0.785315 -0.706527 1.528745 2 6 0 0.784945 0.704910 1.529641 3 6 0 1.107440 1.366408 0.358969 4 6 0 2.115428 0.779719 -0.607398 5 6 0 2.115801 -0.777943 -0.608420 6 6 0 1.108162 -1.366378 0.357243 7 1 0 0.318634 -1.246793 2.348537 8 1 0 0.317978 1.243890 2.350117 9 1 0 0.969750 2.445349 0.307118 10 1 0 1.944179 1.173280 -1.618383 11 1 0 1.944663 -1.170260 -1.619909 12 1 0 0.971025 -2.445324 0.304027 13 1 0 3.113181 -1.138937 -0.321869 14 1 0 3.112611 1.140815 -0.320292 15 6 0 -2.578809 -0.000709 0.173506 16 6 0 -0.716424 -0.691331 -0.871678 17 6 0 -0.716722 0.692067 -0.870797 18 1 0 -2.877241 -0.001443 1.225566 19 1 0 -0.388243 -1.345291 -1.667960 20 1 0 -0.388848 1.347174 -1.666264 21 1 0 -3.467601 -0.000499 -0.482262 22 8 0 -1.780787 1.143683 -0.093700 23 8 0 -1.780263 -1.144407 -0.095136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411437 0.000000 3 C 2.401915 1.382771 0.000000 4 C 2.922538 2.518475 1.514631 0.000000 5 C 2.518485 2.922557 2.559467 1.557662 0.000000 6 C 1.382769 2.401920 2.732787 2.559463 1.514629 7 H 1.087078 2.167297 3.377782 4.009086 3.491880 8 H 2.167298 1.087078 2.145444 3.491872 4.009104 9 H 3.385367 2.134912 1.088927 2.218837 3.541363 10 H 3.844613 3.387219 2.155772 1.098321 2.203803 11 H 3.387204 3.844590 3.324392 2.203805 1.098321 12 H 2.134909 3.385370 3.814567 3.541363 2.218835 13 H 3.005113 3.499792 3.280745 2.181348 1.098724 14 H 3.499702 3.005045 2.129084 1.098724 2.181348 15 C 3.694885 3.694839 3.935966 4.822316 4.822329 16 C 2.831516 3.157520 3.012517 3.202064 2.845752 17 C 3.157527 2.831479 2.301005 2.845722 3.202023 18 H 3.742108 3.742058 4.301126 5.375566 5.375586 19 H 3.464704 3.975468 3.701191 3.450917 2.777543 20 H 3.975478 3.464694 2.518098 2.777517 3.450858 21 H 4.757091 4.757047 4.848412 5.638670 5.638680 22 O 3.555346 3.067693 2.931957 3.946751 4.375041 23 O 3.067722 3.555301 3.853470 4.375052 3.946780 6 7 8 9 10 6 C 0.000000 7 H 2.145438 0.000000 8 H 3.377786 2.490684 0.000000 9 H 3.814569 4.268871 2.458080 0.000000 10 H 3.324438 4.922967 4.289348 2.505040 0.000000 11 H 2.155766 4.289334 4.922939 4.211474 2.343540 12 H 1.088927 2.458071 4.268870 4.890674 4.211529 13 H 2.129090 3.866806 4.542084 4.223390 2.897216 14 H 3.280684 4.541985 3.866740 2.585982 1.746805 15 C 3.936059 3.831273 3.831192 4.311998 5.004651 16 C 2.301097 3.427779 3.898081 3.751201 3.333639 17 C 3.012554 3.898108 3.427739 2.702900 2.805502 18 H 4.301216 3.609096 3.609002 4.650772 5.719625 19 H 2.518157 4.079414 4.831930 4.484867 3.433052 20 H 3.701214 4.831958 4.079410 2.635529 2.339988 21 H 4.848504 4.888992 4.888914 5.127902 5.652953 22 O 3.853541 4.010793 3.222902 3.069275 4.025035 23 O 2.932049 3.222946 4.010716 4.539905 4.643643 11 12 13 14 15 11 H 0.000000 12 H 2.505052 0.000000 13 H 1.746803 2.585966 0.000000 14 H 2.897270 4.223334 2.279753 0.000000 15 C 5.004596 4.312134 5.825779 5.825733 0.000000 16 C 2.805460 2.703009 3.894677 4.280455 2.244515 17 C 3.333527 3.751256 4.280426 3.894640 2.244522 18 H 5.719582 4.650907 6.290755 6.290688 1.093568 19 H 2.339956 2.635604 3.756928 4.500323 3.161879 20 H 3.432913 4.484901 4.500261 3.756919 3.161878 21 H 5.652892 5.128042 6.680453 6.680420 1.104528 22 O 4.643557 4.540003 5.404936 4.898643 1.420517 23 O 4.025006 3.069414 4.898696 5.404919 1.420525 16 17 18 19 20 16 C 0.000000 17 C 1.383398 0.000000 18 H 3.089257 3.089262 0.000000 19 H 1.081402 2.212283 4.046422 0.000000 20 H 2.212278 1.081403 4.046424 2.692466 0.000000 21 H 2.863192 2.863205 1.806987 3.563256 3.563257 22 O 2.259512 1.392865 2.062519 3.257678 2.109943 23 O 1.392857 2.259515 2.062518 2.109940 3.257676 21 22 23 21 H 0.000000 22 O 2.074963 0.000000 23 O 2.074970 2.288091 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 0.813729 -0.705753 1.466744 2 6 0 0.813678 0.705684 1.466772 3 6 0 1.102810 1.366387 0.286971 4 6 0 2.082720 0.778876 -0.707370 5 6 0 2.082738 -0.778787 -0.707434 6 6 0 1.102912 -1.366399 0.286926 7 1 0 0.370492 -1.245408 2.299841 8 1 0 0.370402 1.245275 2.299889 9 1 0 0.963924 2.445328 0.238394 10 1 0 1.882804 1.171852 -1.713308 11 1 0 1.882756 -1.171688 -1.713388 12 1 0 0.964090 -2.445346 0.238312 13 1 0 3.087806 -1.139831 -0.449205 14 1 0 3.087757 1.139922 -0.449031 15 6 0 -2.587512 -0.000009 0.207512 16 6 0 -0.755822 -0.691696 -0.889906 17 6 0 -0.755805 0.691702 -0.889877 18 1 0 -2.855834 -0.000027 1.267651 19 1 0 -0.450608 -1.346221 -1.694811 20 1 0 -0.450603 1.346244 -1.694775 21 1 0 -3.494636 -0.000002 -0.422655 22 8 0 -1.797193 1.144037 -0.083046 23 8 0 -1.797187 -1.144053 -0.083072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534220 0.9990483 0.9274260 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1451340449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 2\exercise2_ts_tsB3LYP_6-31GD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586541 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.73D-13 9.24D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74709 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81302 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85912 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12042 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31432 1.32932 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56387 1.58416 Alpha virt. eigenvalues -- 1.62899 1.64403 1.67984 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89382 Alpha virt. eigenvalues -- 1.89863 1.94417 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01317 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09880 2.11356 2.18122 2.18371 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27823 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59077 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76758 2.80345 2.88869 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01187 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863727 0.513835 -0.040452 -0.030117 -0.024796 0.567570 2 C 0.513835 4.863749 0.567559 -0.024796 -0.030118 -0.040452 3 C -0.040452 0.567559 4.996753 0.371236 -0.035090 -0.023077 4 C -0.030117 -0.024796 0.371236 5.075087 0.329146 -0.035092 5 C -0.024796 -0.030118 -0.035090 0.329146 5.075081 0.371242 6 C 0.567570 -0.040452 -0.023077 -0.035092 0.371242 4.996736 7 H 0.366954 -0.050070 0.005863 -0.000116 0.005622 -0.049076 8 H -0.050070 0.366954 -0.049076 0.005622 -0.000116 0.005863 9 H 0.007059 -0.038390 0.361728 -0.053191 0.005215 0.000197 10 H 0.000899 0.003490 -0.037708 0.356911 -0.028744 0.001629 11 H 0.003489 0.000899 0.001629 -0.028744 0.356910 -0.037709 12 H -0.038390 0.007059 0.000197 0.005215 -0.053192 0.361728 13 H -0.005806 0.001827 0.002206 -0.035154 0.368642 -0.034290 14 H 0.001827 -0.005807 -0.034290 0.368642 -0.035154 0.002205 15 C 0.002093 0.002093 0.001062 0.000003 0.000003 0.001062 16 C -0.014274 -0.027138 -0.005098 -0.008677 -0.016327 0.108670 17 C -0.027136 -0.014279 0.108678 -0.016333 -0.008676 -0.005096 18 H -0.000027 -0.000027 0.000223 -0.000003 -0.000003 0.000223 19 H -0.000242 0.001155 0.001566 0.000177 -0.002066 -0.025384 20 H 0.001155 -0.000241 -0.025388 -0.002066 0.000177 0.001566 21 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 22 O 0.002494 0.001625 -0.020444 0.000367 0.000172 -0.000063 23 O 0.001625 0.002495 -0.000063 0.000172 0.000367 -0.020440 7 8 9 10 11 12 1 C 0.366954 -0.050070 0.007059 0.000899 0.003489 -0.038390 2 C -0.050070 0.366954 -0.038390 0.003490 0.000899 0.007059 3 C 0.005863 -0.049076 0.361728 -0.037708 0.001629 0.000197 4 C -0.000116 0.005622 -0.053191 0.356911 -0.028744 0.005215 5 C 0.005622 -0.000116 0.005215 -0.028744 0.356910 -0.053192 6 C -0.049076 0.005863 0.000197 0.001629 -0.037709 0.361728 7 H 0.612034 -0.007056 -0.000146 0.000016 -0.000185 -0.007911 8 H -0.007056 0.612033 -0.007911 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007911 0.610155 -0.001212 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001212 0.625244 -0.011487 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011487 0.625248 -0.001211 12 H -0.007911 -0.000146 -0.000003 -0.000165 -0.001211 0.610155 13 H -0.000064 -0.000002 -0.000109 0.004711 -0.043450 -0.000542 14 H -0.000002 -0.000064 -0.000542 -0.043449 0.004711 -0.000109 15 C 0.000109 0.000109 -0.000074 -0.000011 -0.000011 -0.000074 16 C 0.000047 0.000247 0.000944 0.000464 -0.005289 -0.008924 17 C 0.000247 0.000046 -0.008926 -0.005288 0.000464 0.000944 18 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 19 H -0.000105 0.000012 -0.000045 -0.000511 0.007913 0.000007 20 H 0.000012 -0.000105 0.000007 0.007912 -0.000511 -0.000045 21 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 22 O -0.000013 0.000455 0.000694 0.000142 -0.000004 -0.000014 23 O 0.000455 -0.000013 -0.000014 -0.000004 0.000142 0.000694 13 14 15 16 17 18 1 C -0.005806 0.001827 0.002093 -0.014274 -0.027136 -0.000027 2 C 0.001827 -0.005807 0.002093 -0.027138 -0.014279 -0.000027 3 C 0.002206 -0.034290 0.001062 -0.005098 0.108678 0.000223 4 C -0.035154 0.368642 0.000003 -0.008677 -0.016333 -0.000003 5 C 0.368642 -0.035154 0.000003 -0.016327 -0.008676 -0.000003 6 C -0.034290 0.002205 0.001062 0.108670 -0.005096 0.000223 7 H -0.000064 -0.000002 0.000109 0.000047 0.000247 0.000088 8 H -0.000002 -0.000064 0.000109 0.000247 0.000046 0.000088 9 H -0.000109 -0.000542 -0.000074 0.000944 -0.008926 0.000003 10 H 0.004711 -0.043449 -0.000011 0.000464 -0.005288 -0.000001 11 H -0.043450 0.004711 -0.000011 -0.005289 0.000464 -0.000001 12 H -0.000542 -0.000109 -0.000074 -0.008924 0.000944 0.000003 13 H 0.601473 -0.010679 0.000000 0.002106 0.000388 0.000000 14 H -0.010679 0.601471 0.000000 0.000388 0.002106 0.000000 15 C 0.000000 0.000000 4.653403 -0.062515 -0.062516 0.370048 16 C 0.002106 0.000388 -0.062515 4.925819 0.511388 0.005086 17 C 0.000388 0.002106 -0.062516 0.511388 4.925830 0.005086 18 H 0.000000 0.000000 0.370048 0.005086 0.005086 0.603068 19 H -0.000275 0.000014 0.005511 0.363412 -0.045552 -0.000316 20 H 0.000014 -0.000275 0.005511 -0.045550 0.363410 -0.000316 21 H 0.000000 0.000000 0.344923 0.005053 0.005053 -0.067645 22 O -0.000001 -0.000024 0.265673 -0.040898 0.232650 -0.034080 23 O -0.000024 -0.000001 0.265669 0.232653 -0.040898 -0.034080 19 20 21 22 23 1 C -0.000242 0.001155 0.000173 0.002494 0.001625 2 C 0.001155 -0.000241 0.000173 0.001625 0.002495 3 C 0.001566 -0.025388 -0.000104 -0.020444 -0.000063 4 C 0.000177 -0.002066 0.000003 0.000367 0.000172 5 C -0.002066 0.000177 0.000003 0.000172 0.000367 6 C -0.025384 0.001566 -0.000104 -0.000063 -0.020440 7 H -0.000105 0.000012 0.000002 -0.000013 0.000455 8 H 0.000012 -0.000105 0.000002 0.000455 -0.000013 9 H -0.000045 0.000007 0.000000 0.000694 -0.000014 10 H -0.000511 0.007912 0.000001 0.000142 -0.000004 11 H 0.007913 -0.000511 0.000001 -0.000004 0.000142 12 H 0.000007 -0.000045 0.000000 -0.000014 0.000694 13 H -0.000275 0.000014 0.000000 -0.000001 -0.000024 14 H 0.000014 -0.000275 0.000000 -0.000024 -0.000001 15 C 0.005511 0.005511 0.344923 0.265673 0.265669 16 C 0.363412 -0.045550 0.005053 -0.040898 0.232653 17 C -0.045552 0.363410 0.005053 0.232650 -0.040898 18 H -0.000316 -0.000316 -0.067645 -0.034080 -0.034080 19 H 0.566950 -0.000242 0.000721 0.002095 -0.034866 20 H -0.000242 0.566953 0.000721 -0.034866 0.002095 21 H 0.000721 0.000721 0.685958 -0.050474 -0.050472 22 O 0.002095 -0.034866 -0.050474 8.198872 -0.046017 23 O -0.034866 0.002095 -0.050472 -0.046017 8.198862 Mulliken charges: 1 1 C -0.101592 2 C -0.101594 3 C -0.147910 4 C -0.278294 5 C -0.278297 6 C -0.147907 7 H 0.123299 8 H 0.123299 9 H 0.124726 10 H 0.127345 11 H 0.127345 12 H 0.124724 13 H 0.149027 14 H 0.149028 15 C 0.207925 16 C 0.078413 17 C 0.078408 18 H 0.152580 19 H 0.160069 20 H 0.160069 21 H 0.126013 22 O -0.478340 23 O -0.478336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021706 2 C 0.021705 3 C -0.023184 4 C -0.001920 5 C -0.001925 6 C -0.023183 15 C 0.486518 16 C 0.238482 17 C 0.238477 22 O -0.478340 23 O -0.478336 APT charges: 1 1 C -0.068037 2 C -0.068069 3 C 0.096374 4 C 0.094285 5 C 0.094285 6 C 0.096357 7 H 0.007986 8 H 0.007987 9 H -0.023344 10 H -0.045912 11 H -0.045912 12 H -0.023347 13 H -0.051915 14 H -0.051915 15 C 0.812947 16 C 0.311552 17 C 0.311539 18 H -0.052741 19 H 0.010278 20 H 0.010282 21 H -0.128397 22 O -0.647139 23 O -0.647142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060051 2 C -0.060082 3 C 0.073030 4 C -0.003543 5 C -0.003542 6 C 0.073010 15 C 0.631809 16 C 0.321829 17 C 0.321821 22 O -0.647139 23 O -0.647142 Electronic spatial extent (au): = 1485.1715 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0841 Tot= 1.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5574 YY= -66.3030 ZZ= -62.1438 XY= 0.0000 XZ= -2.8241 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3016 ZZ= 1.8576 XY= 0.0000 XZ= -2.8241 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7710 YYY= 0.0000 ZZZ= -0.9026 XYY= 4.0793 XXY= -0.0002 XXZ= 0.4496 XZZ= -11.0203 YZZ= -0.0003 YYZ= -2.8064 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9023 YYYY= -453.5187 ZZZZ= -374.8207 XXXY= 0.0009 XXXZ= -18.8605 YYYX= -0.0008 YYYZ= -0.0003 ZZZX= -10.3952 ZZZY= -0.0002 XXYY= -281.2232 XXZZ= -255.2283 YYZZ= -134.5008 XXYZ= 0.0002 YYXZ= -1.1862 ZZXY= 0.0001 N-N= 6.491451340449D+02 E-N=-2.463398020260D+03 KE= 4.958692862433D+02 Exact polarizability: 113.356 0.000 96.187 1.770 0.000 95.221 Approx polarizability: 162.475 -0.001 176.000 16.890 0.002 166.125 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 --- -520.9122 -6.4018 -4.6797 -4.6038 -0.0004 0.0004 Low frequencies --- 0.0009 65.8828 111.1331 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1842913 6.7630483 5.4533246 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 -- -520.9122 65.8723 111.1324 Red. masses -- 7.0573 3.4203 2.2873 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5113 0.3411 1.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 5 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 6 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 7 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 8 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 11 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 12 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 13 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 14 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 15 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 16 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 18 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 19 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 20 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 21 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 22 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 131.8491 162.6230 167.6359 Red. masses -- 4.4024 2.6032 4.6576 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 -0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.08 0.04 0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 3 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 5 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 6 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 7 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 8 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 9 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 11 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 12 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 13 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 14 1 0.20 -0.18 0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 16 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 17 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 19 1 0.00 -0.04 0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 20 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 21 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 22 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 23 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 7 8 9 A A A Frequencies -- 232.5583 264.5673 391.1440 Red. masses -- 4.1723 4.1078 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0750 0.7801 3.5612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 0.16 -0.01 0.05 2 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 0.16 0.01 0.05 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 -0.14 -0.01 -0.04 4 6 -0.05 0.12 -0.06 0.24 0.00 0.07 -0.01 0.01 0.10 5 6 0.05 0.12 0.06 0.24 0.00 0.07 -0.01 -0.01 0.10 6 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 -0.14 0.01 -0.04 7 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 0.33 0.02 0.16 8 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 0.33 -0.02 0.16 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 -0.25 -0.03 -0.08 10 1 -0.28 0.05 -0.04 0.43 0.00 0.03 0.19 0.01 0.06 11 1 0.28 0.05 0.04 0.43 0.00 0.03 0.19 -0.01 0.06 12 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 -0.25 0.03 -0.08 13 1 0.02 0.21 0.29 0.18 -0.01 0.29 -0.05 0.02 0.30 14 1 -0.02 0.21 -0.29 0.18 0.01 0.29 -0.05 -0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 0.03 0.03 0.00 -0.01 16 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 -0.11 0.00 -0.17 17 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 -0.11 0.00 -0.17 18 1 0.00 0.13 0.00 -0.10 0.00 0.05 -0.02 0.00 -0.03 19 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 -0.16 -0.03 -0.17 20 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 -0.16 0.03 -0.17 21 1 0.00 0.27 0.00 -0.18 0.00 0.08 0.08 0.00 -0.07 22 8 0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 -0.01 0.04 23 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.5276 549.2860 582.5774 Red. masses -- 3.2825 5.4810 3.8359 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0242 0.0083 1.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.02 2 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 5 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 6 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 7 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 8 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 0.00 0.09 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 10 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 11 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 12 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 13 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 14 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 17 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 19 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 20 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 21 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 22 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 23 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 597.3782 700.9915 744.6199 Red. masses -- 5.4915 1.1696 6.5793 Frc consts -- 1.1546 0.3386 2.1493 IR Inten -- 2.4053 19.8466 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 -0.03 0.00 -0.01 2 6 0.08 0.03 -0.22 -0.05 -0.01 -0.01 -0.03 0.00 -0.01 3 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 -0.01 0.00 4 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 0.01 -0.01 6 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 0.01 0.00 7 1 0.04 0.22 -0.08 0.37 -0.04 0.18 0.20 -0.05 0.09 8 1 0.04 -0.22 -0.08 0.37 0.04 0.18 0.20 0.05 0.09 9 1 -0.08 0.31 0.01 0.40 0.10 0.21 0.17 0.02 0.07 10 1 0.08 -0.04 0.05 0.00 -0.02 0.00 0.06 0.02 -0.01 11 1 0.08 0.04 0.05 0.00 0.02 0.00 0.06 -0.02 -0.01 12 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 0.17 -0.02 0.07 13 1 -0.09 0.10 0.21 0.00 0.00 0.00 -0.01 0.03 0.06 14 1 -0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 -0.07 16 6 0.06 0.02 0.08 0.01 -0.02 -0.02 -0.11 -0.03 0.07 17 6 0.06 -0.02 0.08 0.01 0.02 -0.02 -0.11 0.03 0.07 18 1 0.02 0.00 0.00 -0.01 0.00 0.01 0.08 0.00 -0.12 19 1 0.20 0.01 0.15 -0.25 0.06 -0.20 0.01 0.27 -0.12 20 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 0.01 -0.27 -0.12 21 1 0.00 0.00 0.01 -0.03 0.00 0.02 0.38 0.00 -0.27 22 8 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 -0.01 23 8 0.00 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 781.1970 817.5831 818.3759 Red. masses -- 1.1467 1.6030 1.5535 Frc consts -- 0.4123 0.6313 0.6130 IR Inten -- 15.4363 0.9545 26.6099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 2 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 4 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 5 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 6 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 7 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 8 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 12 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 13 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 14 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 17 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 20 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 -0.40 -0.20 -0.48 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 23 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 19 20 21 A A A Frequencies -- 837.5974 849.3890 866.8291 Red. masses -- 1.9909 1.6200 3.8476 Frc consts -- 0.8230 0.6886 1.7034 IR Inten -- 0.6362 1.7943 11.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 2 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 3 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 4 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 5 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 6 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 7 1 0.09 -0.02 -0.05 0.26 0.01 0.19 0.14 -0.01 0.05 8 1 0.09 0.02 -0.05 0.26 -0.01 0.19 -0.14 -0.01 -0.05 9 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 11 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 12 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 13 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 14 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 17 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 20 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 21 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.8633 961.4568 961.7331 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6570 0.1786 0.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 5 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 6 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 7 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.53 -0.12 0.32 8 1 0.10 -0.23 0.24 -0.31 -0.09 -0.14 -0.53 -0.12 -0.32 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 11 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 12 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 13 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 14 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 16 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 20 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 21 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 972.1244 1008.1346 1016.8926 Red. masses -- 3.5435 1.7772 5.8220 Frc consts -- 1.9730 1.0642 3.5471 IR Inten -- 62.0265 6.3566 2.3023 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 0.00 -0.06 0.10 0.01 -0.04 0.03 2 6 -0.02 0.02 0.02 0.00 -0.06 -0.10 0.01 0.04 0.03 3 6 0.00 -0.04 -0.01 0.06 0.08 0.02 -0.03 0.02 -0.02 4 6 0.03 0.02 -0.01 -0.06 -0.03 0.06 0.02 -0.03 -0.01 5 6 -0.03 0.02 0.01 0.06 -0.03 -0.06 0.02 0.03 -0.01 6 6 0.00 -0.04 0.01 -0.06 0.08 -0.02 -0.03 -0.02 -0.02 7 1 0.01 0.02 -0.02 -0.33 0.04 -0.01 -0.08 -0.05 -0.02 8 1 -0.01 0.02 0.02 0.33 0.04 0.01 -0.08 0.05 -0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 -0.25 0.12 0.05 -0.04 10 1 -0.02 0.03 0.00 -0.04 0.00 0.07 0.05 -0.09 -0.05 11 1 0.02 0.03 0.00 0.04 0.00 -0.07 0.05 0.09 -0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 0.25 0.12 -0.05 -0.04 13 1 -0.02 0.03 0.02 0.05 -0.05 -0.05 -0.01 -0.04 0.02 14 1 0.02 0.03 -0.02 -0.05 -0.05 0.05 -0.01 0.04 0.02 15 6 0.00 0.35 0.00 0.00 0.03 0.00 0.39 0.00 -0.14 16 6 0.05 0.00 -0.08 -0.02 0.02 -0.02 -0.21 0.04 0.18 17 6 -0.05 0.00 0.08 0.02 0.02 0.02 -0.21 -0.04 0.18 18 1 0.00 0.50 0.00 0.00 0.05 0.00 0.32 0.00 -0.16 19 1 0.38 0.25 -0.15 0.12 -0.01 0.07 -0.22 0.12 0.13 20 1 -0.38 0.25 0.15 -0.12 -0.01 -0.07 -0.22 -0.12 0.13 21 1 0.00 0.23 0.00 0.00 0.01 0.00 0.42 0.00 -0.20 22 8 -0.06 -0.17 -0.02 -0.01 -0.02 0.00 0.00 -0.18 -0.07 23 8 0.06 -0.17 0.02 0.01 -0.02 0.00 0.00 0.18 -0.07 28 29 30 A A A Frequencies -- 1024.9471 1051.8549 1072.3412 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6112 5.3941 82.5985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 -0.01 0.12 0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 3 6 -0.04 0.14 -0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.03 -0.15 -0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 5 6 0.03 0.15 -0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 6 6 -0.04 -0.14 -0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 7 1 -0.17 -0.11 0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 8 1 -0.17 0.11 0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 9 1 0.19 0.16 -0.33 0.12 0.07 0.08 0.13 0.02 0.06 10 1 0.18 -0.30 -0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 11 1 0.18 0.30 -0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 12 1 0.19 -0.16 -0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 13 1 0.04 0.18 -0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 14 1 0.04 -0.18 -0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 15 6 -0.03 0.00 0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 16 6 0.02 -0.02 -0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 17 6 0.02 0.02 -0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 18 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 19 1 0.05 -0.10 0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 20 1 0.05 0.10 0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 21 1 -0.03 0.00 0.01 0.00 0.04 0.00 -0.20 0.00 0.11 22 8 -0.01 0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 23 8 -0.01 -0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2101 1111.3730 1163.9671 Red. masses -- 3.0193 1.7462 1.5058 Frc consts -- 2.0757 1.2708 1.2020 IR Inten -- 1.4116 4.7893 9.4474 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.03 0.11 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.00 0.06 -0.01 0.00 0.00 7 1 0.02 -0.02 -0.03 -0.04 0.46 0.16 0.00 -0.03 -0.02 8 1 -0.02 -0.02 0.03 -0.04 -0.46 0.16 0.00 0.03 -0.02 9 1 0.02 -0.01 -0.02 -0.19 -0.02 0.24 -0.01 0.00 0.05 10 1 0.03 0.03 -0.01 0.11 -0.18 -0.08 0.02 -0.04 -0.02 11 1 -0.03 0.03 0.01 0.11 0.18 -0.08 0.02 0.04 -0.02 12 1 -0.02 -0.01 0.02 -0.19 0.02 0.24 -0.01 0.00 0.05 13 1 0.01 -0.03 -0.05 0.08 0.24 -0.07 -0.01 -0.02 0.01 14 1 -0.01 -0.03 0.05 0.08 -0.24 -0.07 -0.01 0.02 0.01 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 0.04 0.00 0.18 16 6 0.13 0.00 -0.18 -0.02 0.01 0.01 0.02 0.03 -0.01 17 6 -0.13 0.00 0.18 -0.02 -0.01 0.01 0.02 -0.03 -0.01 18 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.71 0.00 0.01 19 1 0.60 -0.07 0.07 0.05 0.08 -0.02 0.07 0.13 -0.07 20 1 -0.60 -0.07 -0.07 0.05 -0.08 -0.02 0.07 -0.13 -0.07 21 1 0.00 0.28 0.00 -0.03 0.00 0.02 0.46 0.00 -0.42 22 8 0.12 0.05 -0.09 0.01 0.00 0.00 -0.03 -0.02 -0.04 23 8 -0.12 0.05 0.09 0.01 0.00 0.00 -0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6595 1191.3276 1198.8541 Red. masses -- 1.1790 1.1627 1.9780 Frc consts -- 0.9798 0.9723 1.6750 IR Inten -- 65.2641 0.0072 235.6909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.03 0.02 0.00 0.00 0.01 2 6 -0.01 -0.02 0.01 0.00 0.03 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 -0.02 -0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.02 -0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.37 0.22 -0.06 0.36 0.21 -0.03 0.21 0.13 8 1 -0.06 -0.37 0.22 0.06 0.36 -0.21 -0.03 -0.21 0.13 9 1 0.22 0.02 -0.34 -0.24 -0.05 0.49 0.13 0.01 -0.19 10 1 -0.14 0.28 0.14 0.02 -0.07 -0.03 -0.05 0.12 0.05 11 1 -0.14 -0.28 0.14 -0.02 -0.07 0.03 -0.05 -0.12 0.05 12 1 0.22 -0.02 -0.34 0.24 -0.05 -0.49 0.13 -0.01 -0.19 13 1 0.03 0.01 -0.04 -0.04 -0.09 0.02 -0.04 -0.10 0.02 14 1 0.03 -0.01 -0.04 0.04 -0.09 -0.02 -0.04 0.10 0.02 15 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 -0.06 16 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.06 0.04 -0.06 17 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.06 -0.04 -0.06 18 1 -0.12 0.00 0.02 0.00 -0.01 0.00 0.17 0.00 -0.04 19 1 -0.03 -0.06 0.07 0.03 0.00 0.01 0.37 0.35 -0.20 20 1 -0.03 0.06 0.07 -0.03 0.00 -0.01 0.37 -0.35 -0.20 21 1 0.03 0.00 -0.05 0.00 0.01 0.00 0.02 0.00 0.05 22 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 0.08 23 8 0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 0.08 37 38 39 A A A Frequencies -- 1212.5790 1233.9261 1290.5949 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3208 4.8119 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 0.01 -0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 0.00 0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 0.02 0.00 0.01 7 1 0.00 0.01 0.00 0.02 -0.17 -0.09 -0.01 -0.02 -0.01 8 1 0.00 0.01 0.00 0.02 0.17 -0.09 0.01 -0.02 0.01 9 1 0.00 0.00 0.00 0.00 0.02 0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 -0.15 0.22 0.15 -0.09 0.42 0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 0.15 0.09 0.42 -0.14 12 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 0.01 0.01 13 1 0.00 0.00 0.00 0.25 0.43 -0.28 -0.16 -0.48 0.15 14 1 0.00 0.00 0.00 0.25 -0.43 -0.28 0.16 -0.48 -0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.01 17 6 -0.02 0.00 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.01 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 19 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 0.03 0.06 -0.04 20 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 -0.03 0.06 0.04 21 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 22 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0112 1324.0194 1370.2918 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5260 9.8573 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 6 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 7 1 0.00 0.01 0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 8 1 0.00 0.01 -0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 9 1 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 0.07 0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 0.00 0.07 -0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 12 1 0.00 0.00 0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 13 1 -0.02 -0.06 0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 14 1 0.02 -0.06 -0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 17 6 -0.06 0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 -0.36 -0.46 0.22 0.14 0.07 -0.02 0.01 0.00 0.00 20 1 0.36 -0.46 -0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 21 1 0.00 0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1413 1459.6382 1461.2566 Red. masses -- 1.5824 1.3463 2.8437 Frc consts -- 1.8408 1.6900 3.5775 IR Inten -- 2.7881 5.4395 58.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 3 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 5 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 6 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 7 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 8 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 9 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 10 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 11 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 12 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 13 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 14 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 16 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 17 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 18 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 20 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 21 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 22 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5653 1518.1602 1539.0059 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.6988 0.8049 9.8838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 2 6 0.02 -0.12 -0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 3 6 -0.06 0.00 0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 4 6 0.01 0.03 -0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 5 6 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 6 6 -0.06 0.00 0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 7 1 0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 8 1 0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 9 1 0.22 0.01 -0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 10 1 0.11 -0.10 -0.09 0.45 0.21 0.01 0.44 0.23 0.02 11 1 0.11 0.10 -0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 12 1 0.22 -0.01 -0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 13 1 0.06 0.07 -0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 14 1 0.06 -0.07 -0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 17 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 19 1 0.04 0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 20 1 0.04 -0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 21 1 0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9740 1573.4644 1613.1495 Red. masses -- 2.6934 1.2347 3.8025 Frc consts -- 3.9065 1.8011 5.8301 IR Inten -- 18.6403 1.1959 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 0.05 0.02 -0.07 0.12 0.22 2 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 0.07 0.12 -0.21 3 6 0.03 0.08 -0.09 0.01 0.02 -0.02 -0.08 -0.09 0.21 4 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 5 6 0.02 0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 0.03 6 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 0.08 -0.09 -0.21 7 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 -0.44 -0.09 8 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 -0.44 0.09 9 1 -0.03 0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 -0.24 10 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 11 1 -0.31 0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 12 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 0.24 13 1 -0.06 0.04 0.26 -0.01 0.00 0.06 -0.03 0.05 0.13 14 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 0.03 0.05 -0.13 15 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.05 -0.01 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 0.01 0.00 0.00 18 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 19 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 0.02 -0.01 0.02 20 1 -0.08 0.05 0.13 -0.04 0.02 0.04 -0.02 -0.01 -0.02 21 1 -0.23 0.00 0.36 0.38 0.00 -0.57 0.00 0.00 0.00 22 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7112 3016.5014 3032.3288 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6979 36.2158 76.5031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 5 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 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 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.10 0.15 -0.42 11 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.42 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 14 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 15 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 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 55 56 57 A A A Frequencies -- 3033.4180 3058.2840 3111.4928 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2505 IR Inten -- 3.7193 54.7737 40.9694 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 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.11 -0.21 0.54 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.36 0.13 -0.09 0.42 -0.15 0.10 0.00 0.00 0.00 14 1 0.36 0.13 0.08 0.42 0.15 0.10 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.96 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 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.07 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 -- 3160.3545 3163.3323 3182.8048 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0025 2.4066 29.6875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 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 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 7 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 8 1 0.13 -0.16 -0.24 0.08 -0.11 -0.16 0.26 -0.31 -0.49 9 1 -0.09 0.62 -0.03 -0.09 0.67 -0.03 0.04 -0.31 0.02 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 11 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6366 3240.2347 3259.6170 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2841 0.3587 8.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 20 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 923.887031806.460341945.96779 X 0.99964 0.00000 -0.02684 Y 0.00000 1.00000 0.00000 Z 0.02684 0.00000 0.99964 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 0.04795 0.04451 Rotational constants (GHZ): 1.95342 0.99905 0.92743 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.3 (Joules/Mol) 121.38775 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.89 189.70 233.98 241.19 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.20 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.11 1222.08 1247.17 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.69 1708.77 1714.05 1724.88 1744.63 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.09 2102.42 2134.52 2184.29 2214.28 2257.40 2263.86 2320.96 4268.43 4340.07 4362.84 4364.41 4400.18 4476.74 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.101 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133055D-72 -72.875969 -167.803120 Total V=0 0.126405D+17 16.101764 37.075682 Vib (Bot) 0.279778D-86 -86.553186 -199.296076 Vib (Bot) 1 0.313265D+01 0.495912 1.141880 Vib (Bot) 2 0.184251D+01 0.265409 0.611127 Vib (Bot) 3 0.154548D+01 0.189064 0.435335 Vib (Bot) 4 0.124214D+01 0.094172 0.216840 Vib (Bot) 5 0.120309D+01 0.080297 0.184891 Vib (Bot) 6 0.845968D+00 -0.072646 -0.167273 Vib (Bot) 7 0.732488D+00 -0.135200 -0.311308 Vib (Bot) 8 0.458614D+00 -0.338553 -0.779547 Vib (Bot) 9 0.303865D+00 -0.517320 -1.191173 Vib (Bot) 10 0.285899D+00 -0.543788 -1.252118 Vib (Bot) 11 0.260890D+00 -0.583543 -1.343656 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265795D+03 2.424547 5.582726 Vib (V=0) 1 0.367230D+01 0.564939 1.300819 Vib (V=0) 2 0.240914D+01 0.381863 0.879272 Vib (V=0) 3 0.212435D+01 0.327226 0.753466 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180285D+01 0.255960 0.589369 Vib (V=0) 6 0.148268D+01 0.171048 0.393852 Vib (V=0) 7 0.138687D+01 0.142036 0.327049 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645116D+06 5.809638 13.377186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000078 -0.000000251 -0.000000649 2 6 -0.000000061 0.000000212 -0.000000659 3 6 0.000001181 0.000000334 0.000000417 4 6 -0.000000353 -0.000000191 -0.000001196 5 6 -0.000000715 0.000000600 -0.000001435 6 6 0.000000334 -0.000000705 0.000000559 7 1 0.000001204 0.000000045 -0.000000095 8 1 0.000000983 -0.000000113 -0.000000266 9 1 0.000000666 0.000000077 0.000000293 10 1 -0.000001083 -0.000000196 -0.000000967 11 1 -0.000000855 0.000000171 -0.000001064 12 1 0.000000347 -0.000000105 -0.000000023 13 1 -0.000000303 0.000000036 -0.000001426 14 1 -0.000000162 -0.000000004 -0.000001680 15 6 0.000001450 -0.000001364 0.000002560 16 6 -0.000000180 0.000000799 -0.000001616 17 6 -0.000003418 -0.000001127 -0.000000767 18 1 0.000000085 0.000000283 0.000002290 19 1 -0.000000539 -0.000000131 0.000000423 20 1 -0.000001163 -0.000000347 -0.000000044 21 1 -0.000000012 -0.000000564 0.000002342 22 8 0.000002256 0.000001732 0.000001639 23 8 0.000000260 0.000000808 0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003418 RMS 0.000001036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002187 RMS 0.000000511 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 --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27962 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D82 1 -0.56946 -0.56943 -0.17307 0.17307 -0.15254 D79 D11 D5 D17 D44 1 0.15254 -0.12040 0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 70.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R7 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R8 4.34827 0.00000 0.00000 0.00005 0.00005 4.34832 R9 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R10 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R13 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R16 4.34844 0.00000 0.00000 -0.00012 -0.00012 4.34832 R17 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 R18 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R19 2.68439 0.00000 0.00000 0.00001 0.00001 2.68440 R20 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68440 R21 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R22 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R23 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A5 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A7 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A8 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A11 1.64394 0.00000 0.00000 -0.00001 -0.00001 1.64394 A12 1.73624 0.00000 0.00000 0.00003 0.00003 1.73626 A13 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A14 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A15 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A16 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A19 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A20 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A21 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A22 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A23 1.88597 0.00000 0.00000 0.00000 0.00000 1.88597 A24 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A25 2.10608 0.00000 0.00000 -0.00001 -0.00001 2.10607 A26 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A27 1.69849 0.00000 0.00000 0.00000 0.00000 1.69849 A28 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A29 1.64390 0.00000 0.00000 0.00003 0.00003 1.64394 A30 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A31 1.93005 0.00000 0.00000 -0.00001 -0.00001 1.93005 A32 1.91221 0.00000 0.00000 0.00000 0.00000 1.91220 A33 1.91219 0.00000 0.00000 0.00001 0.00001 1.91220 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A36 1.87260 0.00000 0.00000 0.00000 0.00000 1.87260 A37 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A38 1.54601 0.00000 0.00000 0.00004 0.00004 1.54605 A39 1.78487 0.00000 0.00000 -0.00004 -0.00004 1.78483 A40 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A41 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A42 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A43 1.86840 0.00000 0.00000 -0.00002 -0.00002 1.86838 A44 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A45 1.78486 0.00000 0.00000 -0.00003 -0.00003 1.78483 A46 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A47 1.90155 0.00000 0.00000 0.00001 0.00001 1.90156 A48 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A49 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A50 1.84720 0.00000 0.00000 0.00001 0.00001 1.84721 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.89299 0.00000 0.00000 0.00000 0.00000 2.89298 D3 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D6 -2.98722 0.00000 0.00000 -0.00002 -0.00002 -2.98724 D7 -1.15233 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D8 -2.81020 0.00000 0.00000 0.00002 0.00002 -2.81018 D9 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D10 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D11 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D12 2.98724 0.00000 0.00000 0.00001 0.00001 2.98724 D13 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D14 2.81016 0.00000 0.00000 0.00002 0.00002 2.81018 D15 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D16 -1.73969 0.00000 0.00000 -0.00001 -0.00001 -1.73970 D17 0.55053 0.00000 0.00000 -0.00006 -0.00006 0.55048 D18 2.72549 0.00000 0.00000 -0.00006 -0.00006 2.72543 D19 -1.55803 0.00000 0.00000 -0.00006 -0.00006 -1.55809 D20 -3.00530 0.00000 0.00000 -0.00004 -0.00004 -3.00534 D21 -0.83034 0.00000 0.00000 -0.00005 -0.00005 -0.83039 D22 1.16933 0.00000 0.00000 -0.00005 -0.00005 1.16928 D23 -1.21340 0.00000 0.00000 -0.00002 -0.00002 -1.21342 D24 0.96155 0.00000 0.00000 -0.00002 -0.00002 0.96153 D25 2.96122 0.00000 0.00000 -0.00002 -0.00002 2.96120 D26 -0.99648 0.00000 0.00000 -0.00003 -0.00003 -0.99651 D27 3.03990 0.00000 0.00000 -0.00003 -0.00003 3.03987 D28 1.00149 0.00000 0.00000 -0.00004 -0.00004 1.00145 D29 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D30 -1.11972 0.00000 0.00000 -0.00003 -0.00003 -1.11975 D31 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D32 -3.11063 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D33 0.92574 0.00000 0.00000 -0.00002 -0.00002 0.92572 D34 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D35 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D36 2.16725 0.00000 0.00000 0.00007 0.00007 2.16732 D37 -2.09739 0.00000 0.00000 0.00007 0.00007 -2.09732 D38 -2.16739 0.00000 0.00000 0.00007 0.00007 -2.16732 D39 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D40 2.01847 0.00000 0.00000 0.00008 0.00008 2.01855 D41 2.09724 0.00000 0.00000 0.00008 0.00008 2.09732 D42 -2.01863 0.00000 0.00000 0.00008 0.00008 -2.01855 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 -0.55042 0.00000 0.00000 -0.00005 -0.00005 -0.55048 D45 3.00536 0.00000 0.00000 -0.00002 -0.00002 3.00534 D46 1.21345 0.00000 0.00000 -0.00003 -0.00003 1.21342 D47 -2.72537 0.00000 0.00000 -0.00005 -0.00005 -2.72543 D48 0.83041 0.00000 0.00000 -0.00002 -0.00002 0.83039 D49 -0.96150 0.00000 0.00000 -0.00003 -0.00003 -0.96153 D50 1.55814 0.00000 0.00000 -0.00006 -0.00006 1.55809 D51 -1.16926 0.00000 0.00000 -0.00002 -0.00002 -1.16928 D52 -2.96117 0.00000 0.00000 -0.00003 -0.00003 -2.96120 D53 0.99653 0.00000 0.00000 -0.00002 -0.00002 0.99651 D54 -3.03986 0.00000 0.00000 -0.00001 -0.00001 -3.03987 D55 -1.00144 0.00000 0.00000 0.00000 0.00000 -1.00145 D56 -1.12704 0.00000 0.00000 -0.00002 -0.00002 -1.12706 D57 1.11976 0.00000 0.00000 -0.00001 -0.00001 1.11975 D58 -3.12502 0.00000 0.00000 0.00000 0.00000 -3.12502 D59 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D60 -0.92571 0.00000 0.00000 -0.00001 -0.00001 -0.92572 D61 1.11271 0.00000 0.00000 -0.00001 -0.00001 1.11270 D62 2.37608 0.00000 0.00000 -0.00004 -0.00004 2.37604 D63 -1.78319 0.00000 0.00000 -0.00005 -0.00005 -1.78325 D64 0.30149 0.00000 0.00000 -0.00006 -0.00006 0.30144 D65 -2.37610 0.00000 0.00000 0.00007 0.00007 -2.37604 D66 1.78318 0.00000 0.00000 0.00007 0.00007 1.78325 D67 -0.30151 0.00000 0.00000 0.00007 0.00007 -0.30144 D68 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D69 1.77281 0.00000 0.00000 0.00004 0.00004 1.77285 D70 -1.91801 0.00000 0.00000 0.00006 0.00006 -1.91794 D71 -1.77280 0.00000 0.00000 -0.00005 -0.00005 -1.77285 D72 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D73 2.59241 0.00000 0.00000 -0.00001 -0.00001 2.59239 D74 1.91795 0.00000 0.00000 -0.00001 -0.00001 1.91794 D75 -2.59240 0.00000 0.00000 0.00000 0.00000 -2.59239 D76 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D77 2.16071 0.00000 0.00000 -0.00005 -0.00005 2.16065 D78 0.18723 0.00000 0.00000 -0.00006 -0.00006 0.18717 D79 -2.47172 0.00000 0.00000 -0.00002 -0.00002 -2.47174 D80 -2.16070 0.00000 0.00000 0.00005 0.00005 -2.16065 D81 -0.18718 0.00000 0.00000 0.00002 0.00002 -0.18717 D82 2.47170 0.00000 0.00000 0.00004 0.00004 2.47174 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.448210D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0983 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5146 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0983 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,16) 2.3011 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R23 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R24 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R25 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7619 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1308 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5409 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7621 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1311 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6682 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0008 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.3183 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9486 -DE/DX = 0.0 ! ! A11 A(4,3,17) 94.191 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.479 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.8255 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.165 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.0577 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9628 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1841 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3238 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.8254 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.963 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1841 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1647 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0583 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3236 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6694 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.0008 -DE/DX = 0.0 ! ! A27 A(1,6,16) 97.3161 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9486 -DE/DX = 0.0 ! ! A29 A(5,6,16) 94.1888 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.4805 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.5839 -DE/DX = 0.0 ! ! A32 A(18,15,22) 109.5613 -DE/DX = 0.0 ! ! A33 A(18,15,23) 109.5607 -DE/DX = 0.0 ! ! A34 A(21,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(21,15,23) 109.8905 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.292 -DE/DX = 0.0 ! ! A37 A(6,16,17) 107.049 -DE/DX = 0.0 ! ! A38 A(6,16,19) 88.5796 -DE/DX = 0.0 ! ! A39 A(6,16,23) 102.2657 -DE/DX = 0.0 ! ! A40 A(17,16,19) 127.2481 -DE/DX = 0.0 ! ! A41 A(17,16,23) 108.9514 -DE/DX = 0.0 ! ! A42 A(19,16,23) 116.4619 -DE/DX = 0.0 ! ! A43 A(3,17,16) 107.0516 -DE/DX = 0.0 ! ! A44 A(3,17,20) 88.581 -DE/DX = 0.0 ! ! A45 A(3,17,22) 102.2648 -DE/DX = 0.0 ! ! A46 A(16,17,20) 127.2475 -DE/DX = 0.0 ! ! A47 A(16,17,22) 108.9507 -DE/DX = 0.0 ! ! A48 A(20,17,22) 116.4615 -DE/DX = 0.0 ! ! A49 A(15,22,17) 105.8372 -DE/DX = 0.0 ! ! A50 A(15,23,16) 105.8368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7559 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7557 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2855 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1553 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -66.0234 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0126 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4533 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 99.6785 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2879 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.156 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 66.0246 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0106 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4545 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -99.6769 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5433 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.159 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.2683 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.1908 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5752 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9976 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -69.523 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) 55.0927 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 169.6654 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -57.0941 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 174.1734 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 57.381 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 64.5771 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -64.1554 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 179.0523 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -178.2263 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 53.0413 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -63.7511 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0039 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1742 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1716 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1825 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0044 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6499 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1631 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6588 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0046 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5368 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1943 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 69.5258 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1523 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5788 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -55.0897 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.2751 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9938 -DE/DX = 0.0 ! ! D52 D(13,5,6,16) -169.6623 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 57.0968 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) -174.1711 -DE/DX = 0.0 ! ! D55 D(1,6,16,23) -57.3785 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -64.5749 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 64.1573 -DE/DX = 0.0 ! ! D58 D(5,6,16,23) -179.0502 -DE/DX = 0.0 ! ! D59 D(12,6,16,17) 178.2287 -DE/DX = 0.0 ! ! D60 D(12,6,16,19) -53.0392 -DE/DX = 0.0 ! ! D61 D(12,6,16,23) 63.7534 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 136.1394 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -102.1694 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 17.2743 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -136.1407 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 102.1685 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -17.2753 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) -0.0016 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 101.5746 -DE/DX = 0.0 ! ! D70 D(6,16,17,22) -109.8936 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -101.5741 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0021 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) 148.5339 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) 109.8904 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) -148.5334 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0016 -DE/DX = 0.0 ! ! D77 D(6,16,23,15) 123.7993 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 10.7274 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) -141.619 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) -123.7992 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -10.7249 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) 141.6181 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RB3LYP|6-31G(d)|C9H12O2|EJR15|12-D ec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||exercise2_ts_tsb3lyp||0,1|C,0.7853152949,-0.7065267049,1.52 87445461|C,0.784944713,0.7049095979,1.5296412935|C,1.1074398144,1.3664 0786,0.3589688699|C,2.1154277187,0.7797194636,-0.607397533|C,2.1158009 848,-0.777942514,-0.6084203972|C,1.1081615026,-1.3663783168,0.35724302 32|H,0.3186338286,-1.246792746,2.3485366947|H,0.3179783838,1.243890251 5,2.350116749|H,0.9697504773,2.4453493273,0.3071175854|H,1.944178573,1 .1732799875,-1.6183833071|H,1.9446634559,-1.1702595372,-1.619908681|H, 0.9710254269,-2.4453236707,0.3040265222|H,3.1131805669,-1.1389370858,- 0.3218692045|H,3.1126109015,1.1408151691,-0.3202921289|C,-2.5788085426 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NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 9 minutes 23.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 15:04:17 2017.